SimRNA (c) 2009-2024 Genesilico, ver. 3.33 Replica Exchange Monte Carlo Method is SWITCHED ON 10 replicas were ordered .reading parameteres setting random seed = 1 initiating replica nr: 1 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa: 2 curr_seq: _UCACUGCAGCCAAAAACUUCU_ curr_seq: _AGAAGUUUUUGGCUGCAGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACUGCAGCCAAAAACUUCU chainId: B, chainSeq: AGAAGUUUUUGGCUGCAGUGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.900 successfully initiated initiating replica nr: 2 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa: 2 curr_seq: _UCACUGCAGCCAAAAACUUCU_ curr_seq: _AGAAGUUUUUGGCUGCAGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACUGCAGCCAAAAACUUCU chainId: B, chainSeq: AGAAGUUUUUGGCUGCAGUGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 0.950 successfully initiated initiating replica nr: 3 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa: 2 curr_seq: _UCACUGCAGCCAAAAACUUCU_ curr_seq: _AGAAGUUUUUGGCUGCAGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACUGCAGCCAAAAACUUCU chainId: B, chainSeq: AGAAGUUUUUGGCUGCAGUGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.000 successfully initiated initiating replica nr: 4 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa: 2 curr_seq: _UCACUGCAGCCAAAAACUUCU_ curr_seq: _AGAAGUUUUUGGCUGCAGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACUGCAGCCAAAAACUUCU chainId: B, chainSeq: AGAAGUUUUUGGCUGCAGUGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.050 successfully initiated initiating replica nr: 5 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa: 2 curr_seq: _UCACUGCAGCCAAAAACUUCU_ curr_seq: _AGAAGUUUUUGGCUGCAGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACUGCAGCCAAAAACUUCU chainId: B, chainSeq: AGAAGUUUUUGGCUGCAGUGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.100 successfully initiated initiating replica nr: 6 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa: 2 curr_seq: _UCACUGCAGCCAAAAACUUCU_ curr_seq: _AGAAGUUUUUGGCUGCAGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACUGCAGCCAAAAACUUCU chainId: B, chainSeq: AGAAGUUUUUGGCUGCAGUGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.150 successfully initiated initiating replica nr: 7 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa: 2 curr_seq: _UCACUGCAGCCAAAAACUUCU_ curr_seq: _AGAAGUUUUUGGCUGCAGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACUGCAGCCAAAAACUUCU chainId: B, chainSeq: AGAAGUUUUUGGCUGCAGUGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.200 successfully initiated initiating replica nr: 8 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa: 2 curr_seq: _UCACUGCAGCCAAAAACUUCU_ curr_seq: _AGAAGUUUUUGGCUGCAGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACUGCAGCCAAAAACUUCU chainId: B, chainSeq: AGAAGUUUUUGGCUGCAGUGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.250 successfully initiated initiating replica nr: 9 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa: 2 curr_seq: _UCACUGCAGCCAAAAACUUCU_ curr_seq: _AGAAGUUUUUGGCUGCAGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACUGCAGCCAAAAACUUCU chainId: B, chainSeq: AGAAGUUUUUGGCUGCAGUGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.300 successfully initiated initiating replica nr: 10 before entireStruct->initialize(input) file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_150-0343b57d/inputs/seq.fa: 2 curr_seq: _UCACUGCAGCCAAAAACUUCU_ curr_seq: _AGAAGUUUUUGGCUGCAGUGA_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: UCACUGCAGCCAAAAACUUCU chainId: B, chainSeq: AGAAGUUUUUGGCUGCAGUGA RNAStructure(struct InputParam): Fraction Of One Atom Moves = 0.450000 RNAStructure(struct InputParam): Fraction Of Two Atoms Moves = 0.440000 RNAStructure(struct InputParam): Fraction Of Fragment Moves = 0.010000 RNAStructure(struct InputParam): Fraction Of Nitrogen Atom Moves = 0.100000 RNAStructure(struct InputParam): Fraction Of Rigid Rotation Moves = 0.000000 RNAStructure(struct InputParam): Fraction Of Rigid Translation Moves = 0.000000 RNA chains: chain A contains 21 nucleotides chain B contains 21 nucleotides loading histrogram: ./data/rna/dist_PC.data.new_hist assigned_name: dist_PC.data.new_hist DONE loading histrogram: ./data/rna/dist_CP.data.new_hist assigned_name: dist_CP.data.new_hist DONE loading histrogram: ./data/rna/angle_PCP.data.new_hist assigned_name: angle_PCP.data.new_hist DONE loading histrogram: ./data/rna/angle_CPC.data.new_hist assigned_name: angle_CPC.data.new_hist DONE loading histrogram: ./data/rna/eta_theta.data.new_hist assigned_name: eta_theta.data.new_hist DONE reweighting term eta_theta by 0.400000, default value scaling: histogram eta_theta.data.new_hist was multiplied by 0.400000 eta-theta term was reweighted by factor 0.400000 provided by the user reading conformers file: ./data/rna/A_conformers n_lines: 4766 16 15 69 34 27 46 26 156 83 35 93 127 1269 89 50 187 157 1927 88 75 51 22 67 25 32 DONE reading conformers file: ./data/rna/C_conformers n_lines: 5164 7 8 61 17 4 14 12 143 49 12 23 140 2110 21 24 88 101 2101 19 36 25 21 108 8 12 DONE reading conformers file: ./data/rna/G_conformers n_lines: 6375 11 7 79 21 50 20 17 175 54 39 42 102 2774 90 34 61 94 2314 71 100 20 22 142 15 21 DONE reading conformers file: ./data/rna/U_conformers n_lines: 3617 6 6 43 33 24 20 20 131 50 28 30 58 1412 30 24 64 82 1197 31 32 71 36 132 13 44 DONE loading histrogram: ./data/rna/AA3.hist assigned_name: AA3.hist DONE loading histrogram: ./data/rna/AC3.hist assigned_name: AC3.hist DONE loading histrogram: ./data/rna/AG3.hist assigned_name: AG3.hist DONE loading histrogram: ./data/rna/AU3.hist assigned_name: AU3.hist DONE loading histrogram: ./data/rna/CA3.hist assigned_name: CA3.hist DONE loading histrogram: ./data/rna/CC3.hist assigned_name: CC3.hist DONE loading histrogram: ./data/rna/CG3.hist assigned_name: CG3.hist DONE loading histrogram: ./data/rna/CU3.hist assigned_name: CU3.hist DONE loading histrogram: ./data/rna/GA3.hist assigned_name: GA3.hist DONE loading histrogram: ./data/rna/GC3.hist assigned_name: GC3.hist DONE loading histrogram: ./data/rna/GG3.hist assigned_name: GG3.hist DONE loading histrogram: ./data/rna/GU3.hist assigned_name: GU3.hist DONE loading histrogram: ./data/rna/UA3.hist assigned_name: UA3.hist DONE loading histrogram: ./data/rna/UC3.hist assigned_name: UC3.hist DONE loading histrogram: ./data/rna/UG3.hist assigned_name: UG3.hist DONE loading histrogram: ./data/rna/UU3.hist assigned_name: UU3.hist DONE loading histrogram: ./data/rna/AU3_WW-repulsive.hist assigned_name: AU3_WW-repulsive.hist DONE scaling: histogram AU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/CG3_WW-repulsive.hist assigned_name: CG3_WW-repulsive.hist DONE scaling: histogram CG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GC3_WW-repulsive.hist assigned_name: GC3_WW-repulsive.hist DONE scaling: histogram GC3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/GU3_WW-repulsive.hist assigned_name: GU3_WW-repulsive.hist DONE scaling: histogram GU3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UA3_WW-repulsive.hist assigned_name: UA3_WW-repulsive.hist DONE scaling: histogram UA3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/UG3_WW-repulsive.hist assigned_name: UG3_WW-repulsive.hist DONE scaling: histogram UG3_WW-repulsive.hist was multiplied by -1.000000 loading histrogram: ./data/rna/A-C4_3.hist assigned_name: A-C4_3.hist DONE loading histrogram: ./data/rna/C-C4_3.hist assigned_name: C-C4_3.hist DONE loading histrogram: ./data/rna/G-C4_3.hist assigned_name: G-C4_3.hist DONE loading histrogram: ./data/rna/U-C4_3.hist assigned_name: U-C4_3.hist DONE loading histrogram: ./data/rna/A-P_3.hist assigned_name: A-P_3.hist DONE loading histrogram: ./data/rna/C-P_3.hist assigned_name: C-P_3.hist DONE loading histrogram: ./data/rna/G-P_3.hist assigned_name: G-P_3.hist DONE loading histrogram: ./data/rna/U-P_3.hist assigned_name: U-P_3.hist DONE loading histrogram: ./data/rna/A_3_exvol.hist assigned_name: A_3_exvol.hist DONE scaling: histogram A_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/C_3_exvol.hist assigned_name: C_3_exvol.hist DONE scaling: histogram C_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/G_3_exvol.hist assigned_name: G_3_exvol.hist DONE scaling: histogram G_3_exvol.hist was multiplied by 0.100000 loading histrogram: ./data/rna/U_3_exvol.hist assigned_name: U_3_exvol.hist DONE scaling: histogram U_3_exvol.hist was multiplied by 0.100000 x_protein_frc: 0.000 x_rna_frc: 1.000 int EntireStructure::calcNumberOfAtoms(): numberOfAtoms: 220 n_atoms_counter: 220 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(((((((((((((((((((((_ chain: 2: _)))))))))))))))))))))_ nucl1: 20, chain1: 0, <---> nucl2: 0, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 20, chainIndex_2: 1, nuclIndex_2: 22 nucl1: 19, chain1: 0, <---> nucl2: 1, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 19, chainIndex_2: 1, nuclIndex_2: 23 nucl1: 18, chain1: 0, <---> nucl2: 2, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 18, chainIndex_2: 1, nuclIndex_2: 24 nucl1: 17, chain1: 0, <---> nucl2: 3, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 17, chainIndex_2: 1, nuclIndex_2: 25 nucl1: 16, chain1: 0, <---> nucl2: 4, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 16, chainIndex_2: 1, nuclIndex_2: 26 nucl1: 15, chain1: 0, <---> nucl2: 5, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 15, chainIndex_2: 1, nuclIndex_2: 27 nucl1: 14, chain1: 0, <---> nucl2: 6, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 14, chainIndex_2: 1, nuclIndex_2: 28 nucl1: 13, chain1: 0, <---> nucl2: 7, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 1, nuclIndex_2: 29 nucl1: 12, chain1: 0, <---> nucl2: 8, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 1, nuclIndex_2: 30 nucl1: 11, chain1: 0, <---> nucl2: 9, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 1, nuclIndex_2: 31 nucl1: 10, chain1: 0, <---> nucl2: 10, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 1, nuclIndex_2: 32 nucl1: 9, chain1: 0, <---> nucl2: 11, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 1, nuclIndex_2: 33 nucl1: 8, chain1: 0, <---> nucl2: 12, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 1, nuclIndex_2: 34 nucl1: 7, chain1: 0, <---> nucl2: 13, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 1, nuclIndex_2: 35 nucl1: 6, chain1: 0, <---> nucl2: 14, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 1, nuclIndex_2: 36 nucl1: 5, chain1: 0, <---> nucl2: 15, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 1, nuclIndex_2: 37 nucl1: 4, chain1: 0, <---> nucl2: 16, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 1, nuclIndex_2: 38 nucl1: 3, chain1: 0, <---> nucl2: 17, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 1, nuclIndex_2: 39 nucl1: 2, chain1: 0, <---> nucl2: 18, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 1, nuclIndex_2: 40 nucl1: 1, chain1: 0, <---> nucl2: 19, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 1, nuclIndex_2: 41 nucl1: 0, chain1: 0, <---> nucl2: 20, chain2: 1 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 1, nuclIndex_2: 42 RNAStructure::tertiaryStrcWeight = 1.000000 void RNAStructure::setLimitingSphereRadius(double limitingSphereRadius): limiting sphere radius value: 42.000000 was provided by the user EntireStructure::rnaStruct limitingSphereRadius : 42.000000 DONE before calcCenterOfMass(); after calcCenterOfMass(); before calcTotalEnergy(); after calcTotalEnergy(); after entireStruct->initialize(input) leaving: void SimulatedAnnealing::chooseTypeOfChain(struct InputParam input) number of iterations = 8000000 trajectory write in every 16000 iterations after each trajectory write attempt of changing replicas will be done replica Temperature = 1.350 successfully initiated .calculating program compiled for parallel execution of replicas in Replica Exchange MC method program can utilize maximum as many CPU cores as replicas, in this case: 10 ================================== temp. level: 1, replica: 1 ===================================== Write number: 1 Temperature: 0.900000 Total energy: 653.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.066050 (E_RNA) where: Base-Base interactions energy: -5.144 where: short stacking energy: -5.144 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: 757.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.348 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 653.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.066050 (E_RNA) where: Base-Base interactions energy: -5.144 where: short stacking energy: -5.144 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: 757.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.348 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 653.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.066050 (E_RNA) where: Base-Base interactions energy: -5.144 where: short stacking energy: -5.144 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: 757.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.348 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 653.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.066050 (E_RNA) where: Base-Base interactions energy: -5.144 where: short stacking energy: -5.144 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: 757.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.348 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 653.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.066050 (E_RNA) where: Base-Base interactions energy: -5.144 where: short stacking energy: -5.144 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: 757.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.348 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 653.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.066050 (E_RNA) where: Base-Base interactions energy: -5.144 where: short stacking energy: -5.144 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: 757.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.348 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 653.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.066050 (E_RNA) where: Base-Base interactions energy: -5.144 where: short stacking energy: -5.144 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: 757.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.348 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 653.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.066050 (E_RNA) where: Base-Base interactions energy: -5.144 where: short stacking energy: -5.144 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: 757.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.348 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 653.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.066050 (E_RNA) where: Base-Base interactions energy: -5.144 where: short stacking energy: -5.144 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: 757.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.348 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 653.469900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 653.469900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -104.066050 (E_RNA) where: Base-Base interactions energy: -5.144 where: short stacking energy: -5.144 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: 757.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 65.348 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -347.480558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.480558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.695191 (E_RNA) where: Base-Base interactions energy: -238.631 where: short stacking energy: -83.376 Base-Backbone interact. energy: -0.185 local terms energy: -124.879429 where: bonds (distance) C4'-P energy: -32.284 bonds (distance) P-C4' energy: -29.270 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -14.261 Dist. restrs. and SS energy: 16.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -389.259272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.259272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.128639 (E_RNA) where: Base-Base interactions energy: -276.755 where: short stacking energy: -96.293 Base-Backbone interact. energy: -0.284 local terms energy: -120.211537 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -14.423 tors. eta vs tors. theta energy: -26.159 Dist. restrs. and SS energy: 4.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -377.186954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.186954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.366003 (E_RNA) where: Base-Base interactions energy: -281.473 where: short stacking energy: -90.819 Base-Backbone interact. energy: -0.393 local terms energy: -104.024227 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -23.368 Dist. restrs. and SS energy: 6.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.525 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -341.279917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.279917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.477837 (E_RNA) where: Base-Base interactions energy: -243.912 where: short stacking energy: -84.666 Base-Backbone interact. energy: -0.415 local terms energy: -110.534724 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -30.433 flat angles C4'-P-C4' energy: -23.047 flat angles P-C4'-P energy: -4.311 tors. eta vs tors. theta energy: -31.377 Dist. restrs. and SS energy: 13.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -333.603430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.603430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.723903 (E_RNA) where: Base-Base interactions energy: -219.832 where: short stacking energy: -91.064 Base-Backbone interact. energy: -0.142 local terms energy: -128.594721 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -26.426 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -24.100 Dist. restrs. and SS energy: 13.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.845 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -335.641341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.641341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.666838 (E_RNA) where: Base-Base interactions energy: -244.340 where: short stacking energy: -92.866 Base-Backbone interact. energy: -0.107 local terms energy: -101.219971 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -25.875 flat angles C4'-P-C4' energy: -25.129 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 10.025 (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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -362.979367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.979367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.231282 (E_RNA) where: Base-Base interactions energy: -254.577 where: short stacking energy: -89.774 Base-Backbone interact. energy: 0.119 local terms energy: -116.773487 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -29.321 flat angles C4'-P-C4' energy: -24.703 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -24.809 Dist. restrs. and SS energy: 8.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -334.976258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.976258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.125112 (E_RNA) where: Base-Base interactions energy: -229.503 where: short stacking energy: -90.024 Base-Backbone interact. energy: -0.060 local terms energy: -114.561915 where: bonds (distance) C4'-P energy: -28.587 bonds (distance) P-C4' energy: -28.385 flat angles C4'-P-C4' energy: -26.917 flat angles P-C4'-P energy: -11.057 tors. eta vs tors. theta energy: -19.616 Dist. restrs. and SS energy: 9.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -235.839083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.839083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.195191 (E_RNA) where: Base-Base interactions energy: -174.476 where: short stacking energy: -61.089 Base-Backbone interact. energy: 0.500 local terms energy: -79.529950 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -15.728 flat angles C4'-P-C4' energy: -14.119 flat angles P-C4'-P energy: -8.642 tors. eta vs tors. theta energy: -15.962 Dist. restrs. and SS energy: 16.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -233.336080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.336080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.073028 (E_RNA) where: Base-Base interactions energy: -165.684 where: short stacking energy: -70.011 Base-Backbone interact. energy: 1.885 local terms energy: -93.835960 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -14.527 flat angles P-C4'-P energy: -12.755 tors. eta vs tors. theta energy: -13.995 Dist. restrs. and SS energy: 22.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.562 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -361.787555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.787555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.465870 (E_RNA) where: Base-Base interactions energy: -265.073 where: short stacking energy: -83.215 Base-Backbone interact. energy: 0.096 local terms energy: -107.616760 where: bonds (distance) C4'-P energy: -21.001 bonds (distance) P-C4' energy: -24.708 flat angles C4'-P-C4' energy: -28.712 flat angles P-C4'-P energy: -15.127 tors. eta vs tors. theta energy: -18.069 Dist. restrs. and SS energy: 10.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -409.347307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.347307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.771370 (E_RNA) where: Base-Base interactions energy: -306.484 where: short stacking energy: -105.001 Base-Backbone interact. energy: -0.032 local terms energy: -105.304612 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -22.008 flat angles P-C4'-P energy: -3.047 tors. eta vs tors. theta energy: -28.654 Dist. restrs. and SS energy: 2.424 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -395.842549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.842549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.787299 (E_RNA) where: Base-Base interactions energy: -277.639 where: short stacking energy: -87.076 Base-Backbone interact. energy: -0.470 local terms energy: -122.869262 where: bonds (distance) C4'-P energy: -31.336 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -20.457 flat angles P-C4'-P energy: -18.340 tors. eta vs tors. theta energy: -22.791 Dist. restrs. and SS energy: 3.945 (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: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -407.031715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.031715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.356357 (E_RNA) where: Base-Base interactions energy: -305.680 where: short stacking energy: -105.753 Base-Backbone interact. energy: 1.708 local terms energy: -119.384249 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -29.118 flat angles C4'-P-C4' energy: -24.976 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -26.006 Dist. restrs. and SS energy: 16.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -357.079278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.079278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.064316 (E_RNA) where: Base-Base interactions energy: -255.987 where: short stacking energy: -93.449 Base-Backbone interact. energy: -0.227 local terms energy: -113.976934 where: bonds (distance) C4'-P energy: -23.917 bonds (distance) P-C4' energy: -28.374 flat angles C4'-P-C4' energy: -21.863 flat angles P-C4'-P energy: -10.072 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 12.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -401.761563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.761563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.687467 (E_RNA) where: Base-Base interactions energy: -291.014 where: short stacking energy: -87.735 Base-Backbone interact. energy: -0.302 local terms energy: -116.370698 where: bonds (distance) C4'-P energy: -23.353 bonds (distance) P-C4' energy: -28.670 flat angles C4'-P-C4' energy: -23.258 flat angles P-C4'-P energy: -13.228 tors. eta vs tors. theta energy: -27.863 Dist. restrs. and SS energy: 5.926 (S_DIST_RNA) chem. 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: -408.720310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.720310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.098868 (E_RNA) where: Base-Base interactions energy: -293.338 where: short stacking energy: -105.234 Base-Backbone interact. energy: 1.307 local terms energy: -122.067299 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -32.950 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -15.678 tors. eta vs tors. theta energy: -26.333 Dist. restrs. and SS energy: 5.379 (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: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -375.391495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.391495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.314217 (E_RNA) where: Base-Base interactions energy: -261.527 where: short stacking energy: -83.353 Base-Backbone interact. energy: -0.967 local terms energy: -118.079307 where: bonds (distance) C4'-P energy: -24.309 bonds (distance) P-C4' energy: -24.742 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -25.226 Dist. restrs. and SS energy: 4.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.259 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -304.151986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.151986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.670132 (E_RNA) where: Base-Base interactions energy: -231.445 where: short stacking energy: -80.728 Base-Backbone interact. energy: -0.862 local terms energy: -87.363214 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -21.287 flat angles C4'-P-C4' energy: -10.452 flat angles P-C4'-P energy: -10.457 tors. eta vs tors. theta energy: -24.342 Dist. restrs. and SS energy: 15.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -291.344346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.344346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.773183 (E_RNA) where: Base-Base interactions energy: -226.876 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.478 local terms energy: -86.419194 where: bonds (distance) C4'-P energy: -14.788 bonds (distance) P-C4' energy: -17.945 flat angles C4'-P-C4' energy: -23.591 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -17.702 Dist. restrs. and SS energy: 22.429 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -464.263336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.263336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.926110 (E_RNA) where: Base-Base interactions energy: -346.696 where: short stacking energy: -125.940 Base-Backbone interact. energy: -0.257 local terms energy: -122.570817 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -29.534 flat angles C4'-P-C4' energy: -26.007 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -24.910 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.597 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -360.207722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.207722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.844284 (E_RNA) where: Base-Base interactions energy: -260.137 where: short stacking energy: -93.224 Base-Backbone interact. energy: -0.062 local terms energy: -113.591675 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -16.335 tors. eta vs tors. theta energy: -17.441 Dist. restrs. and SS energy: 11.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.946 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -446.232050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.232050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.645785 (E_RNA) where: Base-Base interactions energy: -321.511 where: short stacking energy: -118.409 Base-Backbone interact. energy: 0.462 local terms energy: -140.963440 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -30.076 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -34.237 Dist. restrs. and SS energy: 15.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -373.455831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.455831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.142344 (E_RNA) where: Base-Base interactions energy: -265.488 where: short stacking energy: -91.995 Base-Backbone interact. energy: -0.139 local terms energy: -113.956726 where: bonds (distance) C4'-P energy: -23.770 bonds (distance) P-C4' energy: -26.765 flat angles C4'-P-C4' energy: -22.415 flat angles P-C4'-P energy: -14.156 tors. eta vs tors. theta energy: -26.851 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.441 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -423.163116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.163116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.399537 (E_RNA) where: Base-Base interactions energy: -309.514 where: short stacking energy: -99.056 Base-Backbone interact. energy: -0.073 local terms energy: -119.812820 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -25.422 flat angles P-C4'-P energy: -14.361 tors. eta vs tors. theta energy: -28.931 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -376.419365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.419365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.340130 (E_RNA) where: Base-Base interactions energy: -290.429 where: short stacking energy: -99.222 Base-Backbone interact. energy: 0.285 local terms energy: -93.196623 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -17.506 flat angles C4'-P-C4' energy: -17.726 flat angles P-C4'-P energy: -10.310 tors. eta vs tors. theta energy: -22.593 Dist. restrs. and SS energy: 6.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -412.222138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.222138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.501752 (E_RNA) where: Base-Base interactions energy: -300.257 where: short stacking energy: -106.444 Base-Backbone interact. energy: 0.627 local terms energy: -118.871930 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -25.286 flat angles P-C4'-P energy: -14.760 tors. eta vs tors. theta energy: -30.773 Dist. restrs. and SS energy: 6.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -405.631938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.631938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.133931 (E_RNA) where: Base-Base interactions energy: -295.124 where: short stacking energy: -110.278 Base-Backbone interact. energy: -0.028 local terms energy: -116.505335 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -22.671 flat angles P-C4'-P energy: -11.402 tors. eta vs tors. theta energy: -31.342 Dist. restrs. and SS energy: 4.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.523 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -322.113541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.113541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.245955 (E_RNA) where: Base-Base interactions energy: -230.605 where: short stacking energy: -76.887 Base-Backbone interact. energy: 0.013 local terms energy: -104.654809 where: bonds (distance) C4'-P energy: -26.974 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -15.712 flat angles P-C4'-P energy: -18.226 tors. eta vs tors. theta energy: -17.636 Dist. restrs. and SS energy: 13.132 (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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -299.022264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.022264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.895383 (E_RNA) where: Base-Base interactions energy: -217.700 where: short stacking energy: -70.022 Base-Backbone interact. energy: -0.895 local terms energy: -90.300795 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -19.482 flat angles C4'-P-C4' energy: -23.785 flat angles P-C4'-P energy: -8.224 tors. eta vs tors. theta energy: -18.501 Dist. restrs. and SS energy: 9.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -472.038965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.038965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.556279 (E_RNA) where: Base-Base interactions energy: -353.523 where: short stacking energy: -125.825 Base-Backbone interact. energy: -0.610 local terms energy: -120.731841 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -32.196 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -25.715 Dist. restrs. and SS energy: 2.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -475.205863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.205863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.616022 (E_RNA) where: Base-Base interactions energy: -362.068 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.645 local terms energy: -124.902108 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -28.317 flat angles C4'-P-C4' energy: -22.912 flat angles P-C4'-P energy: -11.268 tors. eta vs tors. theta energy: -34.718 Dist. restrs. and SS energy: 12.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -374.004847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.004847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.201853 (E_RNA) where: Base-Base interactions energy: -276.763 where: short stacking energy: -81.216 Base-Backbone interact. energy: -0.127 local terms energy: -106.313740 where: bonds (distance) C4'-P energy: -18.303 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -20.095 Dist. restrs. and SS energy: 9.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -431.493747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.493747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.486543 (E_RNA) where: Base-Base interactions energy: -313.641 where: short stacking energy: -111.298 Base-Backbone interact. energy: -0.705 local terms energy: -124.141139 where: bonds (distance) C4'-P energy: -30.433 bonds (distance) P-C4' energy: -31.624 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -11.460 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 6.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -365.679414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.679414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.852858 (E_RNA) where: Base-Base interactions energy: -272.173 where: short stacking energy: -100.241 Base-Backbone interact. energy: 0.096 local terms energy: -100.775252 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -19.938 flat angles C4'-P-C4' energy: -15.643 flat angles P-C4'-P energy: -13.043 tors. eta vs tors. theta energy: -23.365 Dist. restrs. and SS energy: 7.173 (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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -423.648853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.648853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.150845 (E_RNA) where: Base-Base interactions energy: -322.316 where: short stacking energy: -108.900 Base-Backbone interact. energy: 0.875 local terms energy: -106.709849 where: bonds (distance) C4'-P energy: -22.373 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -27.557 flat angles P-C4'-P energy: -4.118 tors. eta vs tors. theta energy: -25.024 Dist. restrs. and SS energy: 4.502 (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: 5 Temperature: 1.200000 Total energy: -384.919780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.919780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.569846 (E_RNA) where: Base-Base interactions energy: -278.051 where: short stacking energy: -91.748 Base-Backbone interact. energy: -0.236 local terms energy: -114.282704 where: bonds (distance) C4'-P energy: -18.335 bonds (distance) P-C4' energy: -26.294 flat angles C4'-P-C4' energy: -31.832 flat angles P-C4'-P energy: -13.198 tors. eta vs tors. theta energy: -24.623 Dist. restrs. and SS energy: 7.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -429.576935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.576935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.232112 (E_RNA) where: Base-Base interactions energy: -325.465 where: short stacking energy: -122.242 Base-Backbone interact. energy: -0.218 local terms energy: -109.548633 where: bonds (distance) C4'-P energy: -20.310 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -24.899 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -29.711 Dist. restrs. and SS energy: 5.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -415.846152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.846152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.210289 (E_RNA) where: Base-Base interactions energy: -297.332 where: short stacking energy: -107.323 Base-Backbone interact. energy: -0.337 local terms energy: -126.541241 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -20.347 flat angles P-C4'-P energy: -14.558 tors. eta vs tors. theta energy: -33.884 Dist. restrs. and SS energy: 8.364 (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: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -408.082014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.082014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.168131 (E_RNA) where: Base-Base interactions energy: -319.154 where: short stacking energy: -122.354 Base-Backbone interact. energy: 0.098 local terms energy: -97.127228 where: bonds (distance) C4'-P energy: -15.419 bonds (distance) P-C4' energy: -17.722 flat angles C4'-P-C4' energy: -15.320 flat angles P-C4'-P energy: -14.147 tors. eta vs tors. theta energy: -34.519 Dist. restrs. and SS energy: 5.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -487.169408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.169408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.448657 (E_RNA) where: Base-Base interactions energy: -363.555 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.756 local terms energy: -134.138136 where: bonds (distance) C4'-P energy: -29.004 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -29.210 flat angles P-C4'-P energy: -13.685 tors. eta vs tors. theta energy: -31.788 Dist. restrs. and SS energy: 11.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -451.044368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.044368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.384544 (E_RNA) where: Base-Base interactions energy: -334.517 where: short stacking energy: -102.722 Base-Backbone interact. energy: -0.303 local terms energy: -117.563965 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -24.441 flat angles C4'-P-C4' energy: -18.060 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -30.693 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: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -450.874767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.874767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.989711 (E_RNA) where: Base-Base interactions energy: -337.053 where: short stacking energy: -117.389 Base-Backbone interact. energy: -0.030 local terms energy: -119.906509 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -24.093 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -16.537 tors. eta vs tors. theta energy: -27.589 Dist. restrs. and SS energy: 6.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -399.907155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.907155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.176400 (E_RNA) where: Base-Base interactions energy: -298.154 where: short stacking energy: -95.521 Base-Backbone interact. energy: -0.293 local terms energy: -109.728823 where: bonds (distance) C4'-P energy: -20.157 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -18.159 flat angles P-C4'-P energy: -19.000 tors. eta vs tors. theta energy: -24.983 Dist. restrs. and SS energy: 8.269 (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: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -426.685800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.685800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.419770 (E_RNA) where: Base-Base interactions energy: -318.347 where: short stacking energy: -108.069 Base-Backbone interact. energy: -0.055 local terms energy: -112.017639 where: bonds (distance) C4'-P energy: -27.481 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -10.872 tors. eta vs tors. theta energy: -25.577 Dist. restrs. and SS energy: 3.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -388.429296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.429296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.938767 (E_RNA) where: Base-Base interactions energy: -271.787 where: short stacking energy: -103.274 Base-Backbone interact. energy: -0.030 local terms energy: -123.343917 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -28.284 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -19.795 tors. eta vs tors. theta energy: -27.599 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -476.649563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.649563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.450109 (E_RNA) where: Base-Base interactions energy: -358.796 where: short stacking energy: -136.215 Base-Backbone interact. energy: -0.470 local terms energy: -120.184580 where: bonds (distance) C4'-P energy: -25.050 bonds (distance) P-C4' energy: -21.860 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -12.822 tors. eta vs tors. theta energy: -32.891 Dist. restrs. and SS energy: 2.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -372.871832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.871832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.960337 (E_RNA) where: Base-Base interactions energy: -286.866 where: short stacking energy: -110.963 Base-Backbone interact. energy: -0.141 local terms energy: -101.953554 where: bonds (distance) C4'-P energy: -20.851 bonds (distance) P-C4' energy: -24.817 flat angles C4'-P-C4' energy: -20.898 flat angles P-C4'-P energy: -11.244 tors. eta vs tors. theta energy: -24.145 Dist. restrs. and SS energy: 16.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -434.711530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.711530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.611499 (E_RNA) where: Base-Base interactions energy: -321.877 where: short stacking energy: -116.028 Base-Backbone interact. energy: -0.182 local terms energy: -116.552395 where: bonds (distance) C4'-P energy: -19.271 bonds (distance) P-C4' energy: -20.576 flat angles C4'-P-C4' energy: -21.993 flat angles P-C4'-P energy: -17.405 tors. eta vs tors. theta energy: -37.307 Dist. restrs. and SS energy: 3.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -455.457715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.457715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.181719 (E_RNA) where: Base-Base interactions energy: -341.167 where: short stacking energy: -120.268 Base-Backbone interact. energy: -0.891 local terms energy: -122.123091 where: bonds (distance) C4'-P energy: -18.621 bonds (distance) P-C4' energy: -22.088 flat angles C4'-P-C4' energy: -20.862 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 8.724 (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: 5 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -504.178554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.178554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.359183 (E_RNA) where: Base-Base interactions energy: -380.558 where: short stacking energy: -143.206 Base-Backbone interact. energy: -0.414 local terms energy: -131.386937 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -30.556 flat angles C4'-P-C4' energy: -24.609 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -34.091 Dist. restrs. and SS energy: 8.181 (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: 7 Temperature: 0.950000 Total energy: -460.710932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.710932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.844700 (E_RNA) where: Base-Base interactions energy: -342.103 where: short stacking energy: -115.044 Base-Backbone interact. energy: 2.446 local terms energy: -125.187442 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -29.875 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -26.500 Dist. restrs. and SS energy: 4.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -442.842005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.842005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.695472 (E_RNA) where: Base-Base interactions energy: -325.426 where: short stacking energy: -116.335 Base-Backbone interact. energy: -0.046 local terms energy: -122.223850 where: bonds (distance) C4'-P energy: -24.104 bonds (distance) P-C4' energy: -30.361 flat angles C4'-P-C4' energy: -22.933 flat angles P-C4'-P energy: -17.380 tors. eta vs tors. theta energy: -27.445 Dist. restrs. and SS energy: 4.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -435.447337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.447337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.149746 (E_RNA) where: Base-Base interactions energy: -326.092 where: short stacking energy: -126.938 Base-Backbone interact. energy: -0.166 local terms energy: -117.892341 where: bonds (distance) C4'-P energy: -22.314 bonds (distance) P-C4' energy: -25.047 flat angles C4'-P-C4' energy: -27.083 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -30.838 Dist. restrs. and SS energy: 8.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -421.526165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.526165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.727366 (E_RNA) where: Base-Base interactions energy: -306.632 where: short stacking energy: -112.592 Base-Backbone interact. energy: -0.398 local terms energy: -121.704705 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -26.524 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -10.589 tors. eta vs tors. theta energy: -33.188 Dist. restrs. and SS energy: 7.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -500.136289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.136289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.144276 (E_RNA) where: Base-Base interactions energy: -380.046 where: short stacking energy: -136.090 Base-Backbone interact. energy: 0.651 local terms energy: -121.749141 where: bonds (distance) C4'-P energy: -30.837 bonds (distance) P-C4' energy: -19.469 flat angles C4'-P-C4' energy: -22.556 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -33.356 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -346.491376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.491376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.078664 (E_RNA) where: Base-Base interactions energy: -251.553 where: short stacking energy: -97.947 Base-Backbone interact. energy: -0.041 local terms energy: -105.484099 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -16.527 flat angles P-C4'-P energy: -13.045 tors. eta vs tors. theta energy: -28.050 Dist. restrs. and SS energy: 10.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -508.329377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.329377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.800489 (E_RNA) where: Base-Base interactions energy: -382.688 where: short stacking energy: -141.539 Base-Backbone interact. energy: -0.065 local terms energy: -128.047369 where: bonds (distance) C4'-P energy: -18.154 bonds (distance) P-C4' energy: -24.700 flat angles C4'-P-C4' energy: -25.018 flat angles P-C4'-P energy: -17.880 tors. eta vs tors. theta energy: -42.295 Dist. restrs. and SS energy: 2.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -441.260583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.260583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.096562 (E_RNA) where: Base-Base interactions energy: -334.932 where: short stacking energy: -122.266 Base-Backbone interact. energy: -0.135 local terms energy: -109.029896 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -10.990 tors. eta vs tors. theta energy: -30.402 Dist. restrs. and SS energy: 2.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -463.825169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.825169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.955858 (E_RNA) where: Base-Base interactions energy: -347.075 where: short stacking energy: -136.331 Base-Backbone interact. energy: -0.215 local terms energy: -123.665804 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -16.492 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -34.831 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -508.903058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.903058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.745316 (E_RNA) where: Base-Base interactions energy: -381.505 where: short stacking energy: -137.287 Base-Backbone interact. energy: -0.940 local terms energy: -132.300904 where: bonds (distance) C4'-P energy: -30.953 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -22.648 flat angles P-C4'-P energy: -20.697 tors. eta vs tors. theta energy: -31.820 Dist. restrs. and SS energy: 5.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -456.075010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.075010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.207974 (E_RNA) where: Base-Base interactions energy: -330.330 where: short stacking energy: -114.972 Base-Backbone interact. energy: -0.046 local terms energy: -134.832515 where: bonds (distance) C4'-P energy: -23.223 bonds (distance) P-C4' energy: -28.332 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -33.060 Dist. restrs. and SS energy: 9.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -439.454349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.454349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.553473 (E_RNA) where: Base-Base interactions energy: -325.668 where: short stacking energy: -128.178 Base-Backbone interact. energy: 0.769 local terms energy: -123.654015 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -11.721 tors. eta vs tors. theta energy: -25.166 Dist. restrs. and SS energy: 9.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -434.809673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.809673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.985344 (E_RNA) where: Base-Base interactions energy: -316.255 where: short stacking energy: -112.024 Base-Backbone interact. energy: 0.283 local terms energy: -127.013153 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -30.506 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -16.806 tors. eta vs tors. theta energy: -29.273 Dist. restrs. and SS energy: 8.176 (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: 8 Temperature: 1.100000 Total energy: -516.811598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.811598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.368686 (E_RNA) where: Base-Base interactions energy: -383.652 where: short stacking energy: -130.599 Base-Backbone interact. energy: -0.135 local terms energy: -134.581713 where: bonds (distance) C4'-P energy: -22.999 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -25.815 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -37.609 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -433.871127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.871127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.183944 (E_RNA) where: Base-Base interactions energy: -312.236 where: short stacking energy: -107.469 Base-Backbone interact. energy: -0.045 local terms energy: -126.903332 where: bonds (distance) C4'-P energy: -25.733 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -28.833 flat angles P-C4'-P energy: -18.986 tors. eta vs tors. theta energy: -28.885 Dist. restrs. and SS energy: 5.313 (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: 10 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -513.816874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.816874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.562612 (E_RNA) where: Base-Base interactions energy: -384.934 where: short stacking energy: -137.926 Base-Backbone interact. energy: -0.153 local terms energy: -130.475872 where: bonds (distance) C4'-P energy: -19.225 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -23.843 flat angles P-C4'-P energy: -17.383 tors. eta vs tors. theta energy: -40.161 Dist. restrs. and SS energy: 1.746 (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: 8 Temperature: 1.250000 Total energy: -332.379847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.379847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.076945 (E_RNA) where: Base-Base interactions energy: -238.124 where: short stacking energy: -106.437 Base-Backbone interact. energy: -0.064 local terms energy: -112.888209 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -25.991 flat angles P-C4'-P energy: -9.100 tors. eta vs tors. theta energy: -32.249 Dist. restrs. and SS energy: 18.697 (S_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: 8 Temperature: 1.300000 Total energy: -468.562263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.562263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.172785 (E_RNA) where: Base-Base interactions energy: -340.372 where: short stacking energy: -120.526 Base-Backbone interact. energy: -0.238 local terms energy: -131.562433 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -19.279 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -36.792 Dist. restrs. and SS energy: 3.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -460.530408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.530408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.846241 (E_RNA) where: Base-Base interactions energy: -331.821 where: short stacking energy: -116.703 Base-Backbone interact. energy: -0.254 local terms energy: -130.771013 where: bonds (distance) C4'-P energy: -25.959 bonds (distance) P-C4' energy: -28.618 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -32.986 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -504.522974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.522974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.002727 (E_RNA) where: Base-Base interactions energy: -379.725 where: short stacking energy: -129.921 Base-Backbone interact. energy: -1.512 local terms energy: -128.766210 where: bonds (distance) C4'-P energy: -29.365 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -19.663 flat angles P-C4'-P energy: -21.436 tors. eta vs tors. theta energy: -30.871 Dist. restrs. and SS energy: 5.480 (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: 6 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -467.858811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.858811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.685596 (E_RNA) where: Base-Base interactions energy: -339.633 where: short stacking energy: -107.584 Base-Backbone interact. energy: -0.052 local terms energy: -135.000644 where: bonds (distance) C4'-P energy: -26.967 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -29.012 Dist. restrs. and SS energy: 6.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -446.781254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.781254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.547032 (E_RNA) where: Base-Base interactions energy: -338.800 where: short stacking energy: -119.573 Base-Backbone interact. energy: 1.512 local terms energy: -116.258490 where: bonds (distance) C4'-P energy: -26.739 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -26.218 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -29.625 Dist. restrs. and SS energy: 6.766 (S_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: 9 Temperature: 1.050000 Total energy: -525.960844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.960844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.046566 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -138.387 Base-Backbone interact. energy: -0.118 local terms energy: -136.366924 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -29.126 flat angles C4'-P-C4' energy: -24.604 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -39.147 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: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -419.795049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.795049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.443954 (E_RNA) where: Base-Base interactions energy: -312.302 where: short stacking energy: -112.480 Base-Backbone interact. energy: -1.328 local terms energy: -114.813702 where: bonds (distance) C4'-P energy: -28.450 bonds (distance) P-C4' energy: -29.098 flat angles C4'-P-C4' energy: -16.043 flat angles P-C4'-P energy: -14.346 tors. eta vs tors. theta energy: -26.876 Dist. restrs. and SS energy: 8.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -520.210633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.210633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.031636 (E_RNA) where: Base-Base interactions energy: -386.653 where: short stacking energy: -140.110 Base-Backbone interact. energy: -0.466 local terms energy: -135.912105 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -24.211 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -24.546 tors. eta vs tors. theta energy: -42.419 Dist. restrs. and SS energy: 2.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -435.408984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.408984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.634325 (E_RNA) where: Base-Base interactions energy: -313.407 where: short stacking energy: -115.508 Base-Backbone interact. energy: -0.285 local terms energy: -126.942126 where: bonds (distance) C4'-P energy: -27.158 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -27.812 flat angles P-C4'-P energy: -14.924 tors. eta vs tors. theta energy: -28.998 Dist. restrs. and SS energy: 5.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -503.485243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.485243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.751749 (E_RNA) where: Base-Base interactions energy: -373.091 where: short stacking energy: -138.523 Base-Backbone interact. energy: -0.158 local terms energy: -135.502246 where: bonds (distance) C4'-P energy: -26.895 bonds (distance) P-C4' energy: -33.602 flat angles C4'-P-C4' energy: -17.189 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -355.561965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.561965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.976202 (E_RNA) where: Base-Base interactions energy: -273.550 where: short stacking energy: -102.802 Base-Backbone interact. energy: 0.121 local terms energy: -93.547213 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -10.667 flat angles C4'-P-C4' energy: -21.238 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -30.734 Dist. restrs. and SS energy: 11.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -434.499181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.499181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.795962 (E_RNA) where: Base-Base interactions energy: -315.728 where: short stacking energy: -114.727 Base-Backbone interact. energy: -0.246 local terms energy: -124.822177 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -17.196 tors. eta vs tors. theta energy: -34.372 Dist. restrs. and SS energy: 6.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -506.995432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.995432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.968612 (E_RNA) where: Base-Base interactions energy: -377.350 where: short stacking energy: -139.081 Base-Backbone interact. energy: -1.697 local terms energy: -133.921089 where: bonds (distance) C4'-P energy: -31.004 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -16.319 tors. eta vs tors. theta energy: -30.852 Dist. restrs. and SS energy: 5.973 (S_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: -466.494588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.494588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.959032 (E_RNA) where: Base-Base interactions energy: -351.109 where: short stacking energy: -113.293 Base-Backbone interact. energy: -0.010 local terms energy: -120.840052 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -24.558 flat angles C4'-P-C4' energy: -24.051 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -29.963 Dist. restrs. and SS energy: 5.464 (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: 8 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -526.154434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.154434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.420089 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -142.942 Base-Backbone interact. energy: -0.342 local terms energy: -134.530868 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -38.753 Dist. restrs. and SS energy: 2.266 (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: 10 Temperature: 1.050000 Total energy: -432.501350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.501350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.376912 (E_RNA) where: Base-Base interactions energy: -323.637 where: short stacking energy: -121.752 Base-Backbone interact. energy: 1.293 local terms energy: -115.033575 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -28.281 flat angles C4'-P-C4' energy: -24.706 flat angles P-C4'-P energy: -7.813 tors. eta vs tors. theta energy: -29.748 Dist. restrs. and SS energy: 4.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -530.046692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.046692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.056634 (E_RNA) where: Base-Base interactions energy: -390.570 where: short stacking energy: -144.835 Base-Backbone interact. energy: -0.557 local terms energy: -139.930115 where: bonds (distance) C4'-P energy: -23.814 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -26.309 flat angles P-C4'-P energy: -21.744 tors. eta vs tors. theta energy: -41.217 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -398.893762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.893762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.920054 (E_RNA) where: Base-Base interactions energy: -312.065 where: short stacking energy: -120.129 Base-Backbone interact. energy: -0.784 local terms energy: -94.070983 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -12.316 flat angles P-C4'-P energy: -12.742 tors. eta vs tors. theta energy: -27.039 Dist. restrs. and SS energy: 8.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -455.923916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.923916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.066801 (E_RNA) where: Base-Base interactions energy: -333.800 where: short stacking energy: -125.788 Base-Backbone interact. energy: -0.410 local terms energy: -127.856803 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -27.841 flat angles C4'-P-C4' energy: -25.042 flat angles P-C4'-P energy: -13.555 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 6.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -477.743594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.743594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.246633 (E_RNA) where: Base-Base interactions energy: -352.367 where: short stacking energy: -128.994 Base-Backbone interact. energy: -0.523 local terms energy: -129.357046 where: bonds (distance) C4'-P energy: -24.775 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -38.157 Dist. restrs. and SS energy: 4.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -444.868213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.868213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.658997 (E_RNA) where: Base-Base interactions energy: -335.994 where: short stacking energy: -124.789 Base-Backbone interact. energy: -0.525 local terms energy: -113.139396 where: bonds (distance) C4'-P energy: -22.617 bonds (distance) P-C4' energy: -25.340 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -7.254 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -410.996125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.996125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.504779 (E_RNA) where: Base-Base interactions energy: -305.817 where: short stacking energy: -117.794 Base-Backbone interact. energy: 3.851 local terms energy: -115.539472 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -27.193 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -30.746 Dist. restrs. and SS energy: 6.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -515.976679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.976679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.952209 (E_RNA) where: Base-Base interactions energy: -389.350 where: short stacking energy: -135.718 Base-Backbone interact. energy: -1.755 local terms energy: -129.847667 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -21.972 flat angles P-C4'-P energy: -17.829 tors. eta vs tors. theta energy: -36.136 Dist. restrs. and SS energy: 4.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -540.278986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.278986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.565440 (E_RNA) where: Base-Base interactions energy: -407.961 where: short stacking energy: -143.630 Base-Backbone interact. energy: 0.295 local terms energy: -133.899453 where: bonds (distance) C4'-P energy: -23.170 bonds (distance) P-C4' energy: -25.289 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -19.181 tors. eta vs tors. theta energy: -40.365 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -460.535587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.535587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.197699 (E_RNA) where: Base-Base interactions energy: -350.539 where: short stacking energy: -121.832 Base-Backbone interact. energy: -0.505 local terms energy: -118.153317 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -20.842 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -15.336 tors. eta vs tors. theta energy: -28.583 Dist. restrs. and SS energy: 8.662 (S_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: -534.115457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.115457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.538176 (E_RNA) where: Base-Base interactions energy: -398.855 where: short stacking energy: -153.492 Base-Backbone interact. energy: -0.128 local terms energy: -137.555530 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.639 flat angles C4'-P-C4' energy: -24.138 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -46.400 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -408.329816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.329816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.246214 (E_RNA) where: Base-Base interactions energy: -293.615 where: short stacking energy: -97.787 Base-Backbone interact. energy: -1.333 local terms energy: -120.298611 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -25.981 flat angles C4'-P-C4' energy: -21.108 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -23.451 Dist. restrs. and SS energy: 6.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -481.011777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.011777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.114513 (E_RNA) where: Base-Base interactions energy: -349.942 where: short stacking energy: -126.617 Base-Backbone interact. energy: -0.246 local terms energy: -133.927014 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 3.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -392.009483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.009483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.027021 (E_RNA) where: Base-Base interactions energy: -305.472 where: short stacking energy: -107.061 Base-Backbone interact. energy: -0.442 local terms energy: -105.113929 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -14.951 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -27.390 Dist. restrs. and SS energy: 19.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -493.993380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.993380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.869205 (E_RNA) where: Base-Base interactions energy: -359.795 where: short stacking energy: -133.999 Base-Backbone interact. energy: -0.305 local terms energy: -135.770001 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -30.503 flat angles C4'-P-C4' energy: -21.930 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -40.073 Dist. restrs. and SS energy: 1.876 (S_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: -464.469807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.469807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.338614 (E_RNA) where: Base-Base interactions energy: -341.226 where: short stacking energy: -132.694 Base-Backbone interact. energy: 0.227 local terms energy: -131.339850 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -30.452 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -36.515 Dist. restrs. and SS energy: 7.869 (S_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: 11 Temperature: 1.350000 Total energy: -413.881333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.881333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.091903 (E_RNA) where: Base-Base interactions energy: -304.931 where: short stacking energy: -124.318 Base-Backbone interact. energy: 9.025 local terms energy: -124.185747 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -26.923 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -35.085 Dist. restrs. and SS energy: 6.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -543.918952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.918952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.249227 (E_RNA) where: Base-Base interactions energy: -396.381 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.189 local terms energy: -149.678787 where: bonds (distance) C4'-P energy: -33.081 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -29.750 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -512.702339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.702339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.724206 (E_RNA) where: Base-Base interactions energy: -392.854 where: short stacking energy: -137.457 Base-Backbone interact. energy: -0.591 local terms energy: -124.278727 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -23.602 flat angles C4'-P-C4' energy: -19.898 flat angles P-C4'-P energy: -17.078 tors. eta vs tors. theta energy: -33.464 Dist. restrs. and SS energy: 5.022 (S_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: -556.223423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.223423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.929746 (E_RNA) where: Base-Base interactions energy: -410.155 where: short stacking energy: -156.221 Base-Backbone interact. energy: -0.457 local terms energy: -149.317682 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -16.772 tors. eta vs tors. theta energy: -45.351 Dist. restrs. and SS energy: 3.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -450.371479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.371479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.613660 (E_RNA) where: Base-Base interactions energy: -327.722 where: short stacking energy: -107.355 Base-Backbone interact. energy: -0.021 local terms energy: -127.871239 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -28.407 Dist. restrs. and SS energy: 5.242 (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: 1 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -492.098392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.098392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.207196 (E_RNA) where: Base-Base interactions energy: -359.671 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.013 local terms energy: -135.523902 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -25.200 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -25.047 tors. eta vs tors. theta energy: -37.869 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -401.263555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.263555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.158214 (E_RNA) where: Base-Base interactions energy: -294.563 where: short stacking energy: -113.535 Base-Backbone interact. energy: 0.653 local terms energy: -117.248159 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -15.825 tors. eta vs tors. theta energy: -27.106 Dist. restrs. and SS energy: 9.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -494.804978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.804978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.843448 (E_RNA) where: Base-Base interactions energy: -368.489 where: short stacking energy: -135.522 Base-Backbone interact. energy: -0.201 local terms energy: -130.152959 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -26.213 flat angles C4'-P-C4' energy: -28.919 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -38.197 Dist. restrs. and SS energy: 4.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -372.186307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.186307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.793215 (E_RNA) where: Base-Base interactions energy: -269.383 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.663 local terms energy: -114.747376 where: bonds (distance) C4'-P energy: -30.360 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -17.175 flat angles P-C4'-P energy: -15.510 tors. eta vs tors. theta energy: -30.371 Dist. restrs. and SS energy: 12.607 (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: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -427.124896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.124896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.833574 (E_RNA) where: Base-Base interactions energy: -329.719 where: short stacking energy: -113.727 Base-Backbone interact. energy: -1.187 local terms energy: -103.927477 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -15.848 flat angles C4'-P-C4' energy: -15.307 flat angles P-C4'-P energy: -18.762 tors. eta vs tors. theta energy: -35.231 Dist. restrs. and SS energy: 7.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -426.487168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.487168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.138063 (E_RNA) where: Base-Base interactions energy: -314.151 where: short stacking energy: -118.423 Base-Backbone interact. energy: -0.379 local terms energy: -117.607849 where: bonds (distance) C4'-P energy: -24.459 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -20.988 flat angles P-C4'-P energy: -9.200 tors. eta vs tors. theta energy: -31.672 Dist. restrs. and SS energy: 5.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -542.130187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.130187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.497434 (E_RNA) where: Base-Base interactions energy: -395.621 where: short stacking energy: -138.094 Base-Backbone interact. energy: -0.218 local terms energy: -148.658379 where: bonds (distance) C4'-P energy: -29.050 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -41.806 Dist. restrs. and SS energy: 2.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -556.249944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.249944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.884970 (E_RNA) where: Base-Base interactions energy: -415.881 where: short stacking energy: -152.055 Base-Backbone interact. energy: -0.340 local terms energy: -143.664059 where: bonds (distance) C4'-P energy: -27.234 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -44.123 Dist. restrs. and SS energy: 3.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -507.870135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.870135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.977621 (E_RNA) where: Base-Base interactions energy: -383.968 where: short stacking energy: -142.151 Base-Backbone interact. energy: -0.590 local terms energy: -128.420051 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 5.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -508.659804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.659804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.227952 (E_RNA) where: Base-Base interactions energy: -366.610 where: short stacking energy: -146.557 Base-Backbone interact. energy: -0.185 local terms energy: -144.432155 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -27.240 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -39.026 Dist. restrs. and SS energy: 2.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -429.472510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.472510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.738569 (E_RNA) where: Base-Base interactions energy: -320.252 where: short stacking energy: -110.059 Base-Backbone interact. energy: 0.977 local terms energy: -118.463894 where: bonds (distance) C4'-P energy: -20.927 bonds (distance) P-C4' energy: -23.795 flat angles C4'-P-C4' energy: -31.059 flat angles P-C4'-P energy: -14.777 tors. eta vs tors. theta energy: -27.907 Dist. restrs. and SS energy: 8.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -499.541125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.541125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.807789 (E_RNA) where: Base-Base interactions energy: -377.328 where: short stacking energy: -136.985 Base-Backbone interact. energy: -0.127 local terms energy: -124.352825 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -19.305 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -15.936 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -406.532343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.532343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.766545 (E_RNA) where: Base-Base interactions energy: -299.513 where: short stacking energy: -113.572 Base-Backbone interact. energy: -0.109 local terms energy: -114.145054 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -25.797 flat angles P-C4'-P energy: -11.746 tors. eta vs tors. theta energy: -26.125 Dist. restrs. and SS energy: 7.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -457.500256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.500256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.825563 (E_RNA) where: Base-Base interactions energy: -343.394 where: short stacking energy: -118.030 Base-Backbone interact. energy: 0.126 local terms energy: -117.557439 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -24.770 flat angles C4'-P-C4' energy: -21.376 flat angles P-C4'-P energy: -16.185 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 3.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -398.863691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.863691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.052703 (E_RNA) where: Base-Base interactions energy: -297.209 where: short stacking energy: -118.197 Base-Backbone interact. energy: -0.091 local terms energy: -110.752963 where: bonds (distance) C4'-P energy: -19.539 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -17.664 flat angles P-C4'-P energy: -10.362 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -433.979013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.979013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.063493 (E_RNA) where: Base-Base interactions energy: -329.012 where: short stacking energy: -125.889 Base-Backbone interact. energy: 10.648 local terms energy: -123.699634 where: bonds (distance) C4'-P energy: -13.654 bonds (distance) P-C4' energy: -22.781 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 8.084 (S_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: 14 Temperature: 0.900000 Total energy: -551.781292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.781292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.932456 (E_RNA) where: Base-Base interactions energy: -408.553 where: short stacking energy: -149.393 Base-Backbone interact. energy: -0.420 local terms energy: -143.959241 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -565.375947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.375947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.909787 (E_RNA) where: Base-Base interactions energy: -421.665 where: short stacking energy: -159.089 Base-Backbone interact. energy: -0.340 local terms energy: -146.904840 where: bonds (distance) C4'-P energy: -21.551 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -20.906 tors. eta vs tors. theta energy: -44.849 Dist. restrs. and SS energy: 3.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -499.026010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.026010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.242888 (E_RNA) where: Base-Base interactions energy: -383.815 where: short stacking energy: -141.496 Base-Backbone interact. energy: -0.941 local terms energy: -124.487650 where: bonds (distance) C4'-P energy: -26.588 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -9.273 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 10.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -499.008902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.008902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.784336 (E_RNA) where: Base-Base interactions energy: -367.899 where: short stacking energy: -134.817 Base-Backbone interact. energy: -0.071 local terms energy: -132.813908 where: bonds (distance) C4'-P energy: -20.990 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -37.996 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -497.259251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.259251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.749212 (E_RNA) where: Base-Base interactions energy: -375.469 where: short stacking energy: -140.244 Base-Backbone interact. energy: -0.412 local terms energy: -122.868788 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -16.563 flat angles C4'-P-C4' energy: -22.673 flat angles P-C4'-P energy: -16.381 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -445.217491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.217491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.035550 (E_RNA) where: Base-Base interactions energy: -327.032 where: short stacking energy: -121.860 Base-Backbone interact. energy: -0.270 local terms energy: -125.733300 where: bonds (distance) C4'-P energy: -21.876 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -18.701 tors. eta vs tors. theta energy: -29.523 Dist. restrs. and SS energy: 7.818 (S_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: -471.062516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.062516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.659048 (E_RNA) where: Base-Base interactions energy: -347.670 where: short stacking energy: -122.941 Base-Backbone interact. energy: -0.548 local terms energy: -128.441508 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -15.938 tors. eta vs tors. theta energy: -28.922 Dist. restrs. and SS energy: 5.597 (S_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: 14 Temperature: 1.250000 Total energy: -393.122363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.122363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.602607 (E_RNA) where: Base-Base interactions energy: -286.748 where: short stacking energy: -105.177 Base-Backbone interact. energy: 0.462 local terms energy: -114.316576 where: bonds (distance) C4'-P energy: -26.593 bonds (distance) P-C4' energy: -21.479 flat angles C4'-P-C4' energy: -21.798 flat angles P-C4'-P energy: -13.616 tors. eta vs tors. theta energy: -30.831 Dist. restrs. and SS energy: 7.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -440.177246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.177246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.149474 (E_RNA) where: Base-Base interactions energy: -324.225 where: short stacking energy: -123.096 Base-Backbone interact. energy: 6.046 local terms energy: -123.970349 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -11.548 tors. eta vs tors. theta energy: -34.754 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -369.388035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.388035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.005772 (E_RNA) where: Base-Base interactions energy: -276.885 where: short stacking energy: -97.911 Base-Backbone interact. energy: -0.548 local terms energy: -101.572831 where: bonds (distance) C4'-P energy: -20.451 bonds (distance) P-C4' energy: -24.586 flat angles C4'-P-C4' energy: -24.749 flat angles P-C4'-P energy: -1.413 tors. eta vs tors. theta energy: -30.374 Dist. restrs. and SS energy: 9.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -557.259944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.259944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.034242 (E_RNA) where: Base-Base interactions energy: -403.879 where: short stacking energy: -141.579 Base-Backbone interact. energy: -0.212 local terms energy: -153.943100 where: bonds (distance) C4'-P energy: -32.021 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -27.883 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -561.333488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.333488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.347806 (E_RNA) where: Base-Base interactions energy: -410.901 where: short stacking energy: -151.175 Base-Backbone interact. energy: -0.174 local terms energy: -154.272450 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -31.192 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -45.792 Dist. restrs. and SS energy: 4.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -523.356401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.356401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.781096 (E_RNA) where: Base-Base interactions energy: -390.769 where: short stacking energy: -144.910 Base-Backbone interact. energy: -0.821 local terms energy: -140.190433 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -31.584 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -12.228 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 8.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -512.523586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.523586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.843290 (E_RNA) where: Base-Base interactions energy: -375.184 where: short stacking energy: -135.473 Base-Backbone interact. energy: -0.106 local terms energy: -142.553301 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -25.237 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -37.484 Dist. restrs. and SS energy: 5.320 (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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -486.377774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.377774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.612664 (E_RNA) where: Base-Base interactions energy: -354.994 where: short stacking energy: -128.996 Base-Backbone interact. energy: -0.269 local terms energy: -134.350052 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -15.628 tors. eta vs tors. theta energy: -32.984 Dist. restrs. and SS energy: 3.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -465.383969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.383969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.973194 (E_RNA) where: Base-Base interactions energy: -346.802 where: short stacking energy: -117.855 Base-Backbone interact. energy: -0.038 local terms energy: -121.133233 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -24.935 flat angles C4'-P-C4' energy: -23.569 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 2.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -425.626639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.626639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.886763 (E_RNA) where: Base-Base interactions energy: -318.538 where: short stacking energy: -119.535 Base-Backbone interact. energy: -0.266 local terms energy: -122.083248 where: bonds (distance) C4'-P energy: -25.060 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -13.314 tors. eta vs tors. theta energy: -28.239 Dist. restrs. and SS energy: 15.260 (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: 7 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -393.826223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.826223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.505303 (E_RNA) where: Base-Base interactions energy: -297.006 where: short stacking energy: -100.426 Base-Backbone interact. energy: 0.038 local terms energy: -103.537464 where: bonds (distance) C4'-P energy: -19.747 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -16.427 flat angles P-C4'-P energy: -9.987 tors. eta vs tors. theta energy: -31.864 Dist. restrs. and SS energy: 6.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -443.320023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.320023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.961409 (E_RNA) where: Base-Base interactions energy: -323.431 where: short stacking energy: -117.158 Base-Backbone interact. energy: -0.057 local terms energy: -123.473266 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -17.137 flat angles C4'-P-C4' energy: -32.360 flat angles P-C4'-P energy: -16.710 tors. eta vs tors. theta energy: -34.216 Dist. restrs. and SS energy: 3.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -359.405236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.405236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.527343 (E_RNA) where: Base-Base interactions energy: -255.843 where: short stacking energy: -85.939 Base-Backbone interact. energy: -0.024 local terms energy: -110.660164 where: bonds (distance) C4'-P energy: -24.638 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -17.459 flat angles P-C4'-P energy: -16.401 tors. eta vs tors. theta energy: -24.292 Dist. restrs. and SS energy: 7.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -581.338741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.338741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.003490 (E_RNA) where: Base-Base interactions energy: -428.159 where: short stacking energy: -164.887 Base-Backbone interact. energy: -0.117 local terms energy: -156.728283 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -32.091 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -540.717692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.717692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.689186 (E_RNA) where: Base-Base interactions energy: -405.091 where: short stacking energy: -147.112 Base-Backbone interact. energy: -0.170 local terms energy: -138.427925 where: bonds (distance) C4'-P energy: -21.647 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -28.323 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 2.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -521.577219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.577219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.062168 (E_RNA) where: Base-Base interactions energy: -380.330 where: short stacking energy: -141.932 Base-Backbone interact. energy: 0.131 local terms energy: -146.862609 where: bonds (distance) C4'-P energy: -24.889 bonds (distance) P-C4' energy: -28.556 flat angles C4'-P-C4' energy: -27.865 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -498.541551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.541551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.000227 (E_RNA) where: Base-Base interactions energy: -374.995 where: short stacking energy: -137.502 Base-Backbone interact. energy: -0.245 local terms energy: -131.759871 where: bonds (distance) C4'-P energy: -22.418 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -27.091 flat angles P-C4'-P energy: -15.833 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 8.459 (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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -489.169459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.169459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.279903 (E_RNA) where: Base-Base interactions energy: -367.403 where: short stacking energy: -127.830 Base-Backbone interact. energy: 1.296 local terms energy: -126.173088 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -11.849 tors. eta vs tors. theta energy: -36.886 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -498.498473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.498473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.059281 (E_RNA) where: Base-Base interactions energy: -359.368 where: short stacking energy: -138.562 Base-Backbone interact. energy: -0.062 local terms energy: -143.629428 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -27.529 flat angles C4'-P-C4' energy: -33.703 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -39.584 Dist. restrs. and SS energy: 4.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -451.025563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.025563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.306937 (E_RNA) where: Base-Base interactions energy: -327.765 where: short stacking energy: -111.864 Base-Backbone interact. energy: -0.590 local terms energy: -134.951252 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -24.278 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -35.954 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: 8, replica: 7 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -394.412184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.412184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.906066 (E_RNA) where: Base-Base interactions energy: -294.837 where: short stacking energy: -104.751 Base-Backbone interact. energy: 2.537 local terms energy: -111.605968 where: bonds (distance) C4'-P energy: -24.798 bonds (distance) P-C4' energy: -21.139 flat angles C4'-P-C4' energy: -28.723 flat angles P-C4'-P energy: -11.899 tors. eta vs tors. theta energy: -25.047 Dist. restrs. and SS energy: 9.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -442.286513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.286513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.760675 (E_RNA) where: Base-Base interactions energy: -318.733 where: short stacking energy: -123.151 Base-Backbone interact. energy: -0.784 local terms energy: -128.243629 where: bonds (distance) C4'-P energy: -22.188 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -20.915 tors. eta vs tors. theta energy: -32.274 Dist. restrs. and SS energy: 5.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -406.394301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.394301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.661711 (E_RNA) where: Base-Base interactions energy: -292.458 where: short stacking energy: -107.147 Base-Backbone interact. energy: 1.967 local terms energy: -123.170277 where: bonds (distance) C4'-P energy: -24.666 bonds (distance) P-C4' energy: -24.126 flat angles C4'-P-C4' energy: -28.549 flat angles P-C4'-P energy: -12.716 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 7.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -582.727400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.727400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.878421 (E_RNA) where: Base-Base interactions energy: -428.369 where: short stacking energy: -162.821 Base-Backbone interact. energy: -0.128 local terms energy: -157.381405 where: bonds (distance) C4'-P energy: -26.617 bonds (distance) P-C4' energy: -28.996 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -46.834 Dist. restrs. and SS energy: 3.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -540.554334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.554334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.445475 (E_RNA) where: Base-Base interactions energy: -394.915 where: short stacking energy: -139.056 Base-Backbone interact. energy: -0.790 local terms energy: -146.740446 where: bonds (distance) C4'-P energy: -24.836 bonds (distance) P-C4' energy: -31.038 flat angles C4'-P-C4' energy: -32.442 flat angles P-C4'-P energy: -18.903 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 1.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -525.081535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.081535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.158096 (E_RNA) where: Base-Base interactions energy: -392.250 where: short stacking energy: -139.293 Base-Backbone interact. energy: -0.598 local terms energy: -135.309972 where: bonds (distance) C4'-P energy: -18.090 bonds (distance) P-C4' energy: -24.290 flat angles C4'-P-C4' energy: -32.715 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -40.040 Dist. restrs. and SS energy: 3.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -502.840485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.840485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.920207 (E_RNA) where: Base-Base interactions energy: -372.048 where: short stacking energy: -133.913 Base-Backbone interact. energy: -0.166 local terms energy: -133.706619 where: bonds (distance) C4'-P energy: -21.859 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -35.600 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -486.231925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.231925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.730242 (E_RNA) where: Base-Base interactions energy: -360.860 where: short stacking energy: -139.132 Base-Backbone interact. energy: -0.771 local terms energy: -130.099474 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -26.823 flat angles P-C4'-P energy: -16.402 tors. eta vs tors. theta energy: -37.411 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -495.119597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.119597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.736677 (E_RNA) where: Base-Base interactions energy: -370.344 where: short stacking energy: -127.810 Base-Backbone interact. energy: 0.168 local terms energy: -125.561225 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -19.050 flat angles C4'-P-C4' energy: -28.815 flat angles P-C4'-P energy: -18.890 tors. eta vs tors. theta energy: -37.641 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -454.629852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.629852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.136012 (E_RNA) where: Base-Base interactions energy: -340.197 where: short stacking energy: -117.272 Base-Backbone interact. energy: -0.112 local terms energy: -117.826938 where: bonds (distance) C4'-P energy: -12.697 bonds (distance) P-C4' energy: -23.348 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -32.800 Dist. restrs. and SS energy: 3.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -470.452283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.452283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.846232 (E_RNA) where: Base-Base interactions energy: -351.939 where: short stacking energy: -130.418 Base-Backbone interact. energy: -1.098 local terms energy: -118.809281 where: bonds (distance) C4'-P energy: -16.619 bonds (distance) P-C4' energy: -28.522 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -16.694 tors. eta vs tors. theta energy: -32.269 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -375.789130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.789130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.844873 (E_RNA) where: Base-Base interactions energy: -283.245 where: short stacking energy: -102.698 Base-Backbone interact. energy: -0.091 local terms energy: -111.508185 where: bonds (distance) C4'-P energy: -18.644 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 19.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -382.905153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.905153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.401082 (E_RNA) where: Base-Base interactions energy: -278.620 where: short stacking energy: -106.762 Base-Backbone interact. energy: -0.989 local terms energy: -108.791518 where: bonds (distance) C4'-P energy: -23.317 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -18.073 flat angles P-C4'-P energy: -13.242 tors. eta vs tors. theta energy: -27.742 Dist. restrs. and SS energy: 5.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -568.031108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.031108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.344766 (E_RNA) where: Base-Base interactions energy: -417.026 where: short stacking energy: -153.426 Base-Backbone interact. energy: -0.280 local terms energy: -155.039252 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -45.815 Dist. restrs. and SS energy: 4.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -541.203635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.203635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.752348 (E_RNA) where: Base-Base interactions energy: -400.599 where: short stacking energy: -142.815 Base-Backbone interact. energy: 0.142 local terms energy: -144.294981 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -31.053 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -41.340 Dist. restrs. and SS energy: 3.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -523.317199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.317199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.694873 (E_RNA) where: Base-Base interactions energy: -397.096 where: short stacking energy: -141.224 Base-Backbone interact. energy: -0.219 local terms energy: -129.380393 where: bonds (distance) C4'-P energy: -25.458 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -17.464 flat angles P-C4'-P energy: -17.754 tors. eta vs tors. theta energy: -41.423 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -509.498469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.498469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.419656 (E_RNA) where: Base-Base interactions energy: -388.910 where: short stacking energy: -135.606 Base-Backbone interact. energy: -0.321 local terms energy: -124.188661 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -31.388 flat angles C4'-P-C4' energy: -25.967 flat angles P-C4'-P energy: -11.419 tors. eta vs tors. theta energy: -34.169 Dist. restrs. and SS energy: 3.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -512.195045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.195045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.127927 (E_RNA) where: Base-Base interactions energy: -380.130 where: short stacking energy: -145.989 Base-Backbone interact. energy: -0.275 local terms energy: -133.722713 where: bonds (distance) C4'-P energy: -18.891 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -27.175 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -40.904 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -462.173062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.173062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.780741 (E_RNA) where: Base-Base interactions energy: -333.205 where: short stacking energy: -126.378 Base-Backbone interact. energy: -1.102 local terms energy: -136.474089 where: bonds (distance) C4'-P energy: -24.875 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -36.951 Dist. restrs. and SS energy: 8.608 (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: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -457.705738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.705738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.605187 (E_RNA) where: Base-Base interactions energy: -332.191 where: short stacking energy: -128.371 Base-Backbone interact. energy: -0.477 local terms energy: -135.937225 where: bonds (distance) C4'-P energy: -26.288 bonds (distance) P-C4' energy: -24.591 flat angles C4'-P-C4' energy: -27.395 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -40.193 Dist. restrs. and SS energy: 10.899 (S_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: 18 Temperature: 1.250000 Total energy: -494.306603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.306603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.010684 (E_RNA) where: Base-Base interactions energy: -367.750 where: short stacking energy: -133.751 Base-Backbone interact. energy: 0.953 local terms energy: -128.213861 where: bonds (distance) C4'-P energy: -23.834 bonds (distance) P-C4' energy: -22.489 flat angles C4'-P-C4' energy: -26.276 flat angles P-C4'-P energy: -17.778 tors. eta vs tors. theta energy: -37.837 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -402.664599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.664599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.429634 (E_RNA) where: Base-Base interactions energy: -290.368 where: short stacking energy: -102.290 Base-Backbone interact. energy: 3.361 local terms energy: -122.422863 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -25.395 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -26.559 Dist. restrs. and SS energy: 6.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -356.893025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.893025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.004185 (E_RNA) where: Base-Base interactions energy: -264.982 where: short stacking energy: -108.256 Base-Backbone interact. energy: 2.594 local terms energy: -109.616420 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -22.288 flat angles C4'-P-C4' energy: -25.347 flat angles P-C4'-P energy: -16.901 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 15.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -571.990682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.990682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.327623 (E_RNA) where: Base-Base interactions energy: -416.475 where: short stacking energy: -159.421 Base-Backbone interact. energy: -0.054 local terms energy: -158.799308 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -28.854 flat angles C4'-P-C4' energy: -35.332 flat angles P-C4'-P energy: -21.863 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 3.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -526.516916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.516916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.540612 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -140.582 Base-Backbone interact. energy: -0.346 local terms energy: -120.803739 where: bonds (distance) C4'-P energy: -25.450 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -20.322 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -32.812 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -521.515070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.515070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.190686 (E_RNA) where: Base-Base interactions energy: -384.454 where: short stacking energy: -143.423 Base-Backbone interact. energy: -1.499 local terms energy: -139.238562 where: bonds (distance) C4'-P energy: -26.416 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -26.781 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 3.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -528.707449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.707449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.360256 (E_RNA) where: Base-Base interactions energy: -390.108 where: short stacking energy: -142.533 Base-Backbone interact. energy: -0.341 local terms energy: -138.911210 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -24.911 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -37.008 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: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -483.806986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.806986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.073224 (E_RNA) where: Base-Base interactions energy: -363.815 where: short stacking energy: -130.091 Base-Backbone interact. energy: 0.157 local terms energy: -124.415846 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -29.092 flat angles P-C4'-P energy: -19.642 tors. eta vs tors. theta energy: -31.141 Dist. restrs. and SS energy: 4.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -491.625561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.625561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.925933 (E_RNA) where: Base-Base interactions energy: -344.129 where: short stacking energy: -120.420 Base-Backbone interact. energy: -0.111 local terms energy: -149.686301 where: bonds (distance) C4'-P energy: -30.912 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -30.705 flat angles P-C4'-P energy: -26.274 tors. eta vs tors. theta energy: -36.514 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -455.009055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.009055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.466551 (E_RNA) where: Base-Base interactions energy: -337.978 where: short stacking energy: -128.353 Base-Backbone interact. energy: 1.748 local terms energy: -130.236540 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -22.058 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -15.764 tors. eta vs tors. theta energy: -37.363 Dist. restrs. and SS energy: 11.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -485.775056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.775056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.110827 (E_RNA) where: Base-Base interactions energy: -351.691 where: short stacking energy: -136.483 Base-Backbone interact. energy: -0.018 local terms energy: -136.401071 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -19.606 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -394.834113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.834113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.556599 (E_RNA) where: Base-Base interactions energy: -293.388 where: short stacking energy: -95.585 Base-Backbone interact. energy: -0.372 local terms energy: -105.796420 where: bonds (distance) C4'-P energy: -14.230 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -23.968 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -24.812 Dist. restrs. and SS energy: 4.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -337.057113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.057113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.672989 (E_RNA) where: Base-Base interactions energy: -248.206 where: short stacking energy: -103.228 Base-Backbone interact. energy: -0.436 local terms energy: -105.030109 where: bonds (distance) C4'-P energy: -23.390 bonds (distance) P-C4' energy: -18.129 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -15.611 tors. eta vs tors. theta energy: -24.887 Dist. restrs. and SS energy: 16.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -576.807382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.807382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.273482 (E_RNA) where: Base-Base interactions energy: -420.802 where: short stacking energy: -159.921 Base-Backbone interact. energy: 0.040 local terms energy: -159.510782 where: bonds (distance) C4'-P energy: -29.133 bonds (distance) P-C4' energy: -31.794 flat angles C4'-P-C4' energy: -26.204 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -47.208 Dist. restrs. and SS energy: 3.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -543.629558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.629558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.265666 (E_RNA) where: Base-Base interactions energy: -397.565 where: short stacking energy: -146.375 Base-Backbone interact. energy: 0.474 local terms energy: -148.174795 where: bonds (distance) C4'-P energy: -23.983 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -525.312612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.312612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.893677 (E_RNA) where: Base-Base interactions energy: -391.540 where: short stacking energy: -150.151 Base-Backbone interact. energy: 1.234 local terms energy: -135.587834 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -34.988 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -520.834576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.834576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.208395 (E_RNA) where: Base-Base interactions energy: -393.379 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.118 local terms energy: -128.710899 where: bonds (distance) C4'-P energy: -26.003 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -22.578 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: -36.115 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -491.986722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.986722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.989416 (E_RNA) where: Base-Base interactions energy: -366.265 where: short stacking energy: -124.168 Base-Backbone interact. energy: -0.622 local terms energy: -129.102058 where: bonds (distance) C4'-P energy: -25.775 bonds (distance) P-C4' energy: -24.840 flat angles C4'-P-C4' energy: -24.782 flat angles P-C4'-P energy: -17.613 tors. eta vs tors. theta energy: -36.092 Dist. restrs. and SS energy: 4.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -494.347710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.347710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.217056 (E_RNA) where: Base-Base interactions energy: -361.534 where: short stacking energy: -127.633 Base-Backbone interact. energy: -0.320 local terms energy: -134.574476 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -17.660 tors. eta vs tors. theta energy: -38.413 Dist. restrs. and SS energy: 1.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -498.596658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.596658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.158195 (E_RNA) where: Base-Base interactions energy: -368.321 where: short stacking energy: -133.212 Base-Backbone interact. energy: -0.106 local terms energy: -131.731693 where: bonds (distance) C4'-P energy: -17.087 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -37.714 Dist. restrs. and SS energy: 1.562 (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: 5 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -474.151101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.151101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.632853 (E_RNA) where: Base-Base interactions energy: -353.516 where: short stacking energy: -132.751 Base-Backbone interact. energy: -0.821 local terms energy: -129.295734 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -35.885 Dist. restrs. and SS energy: 9.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -426.603156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.603156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.837405 (E_RNA) where: Base-Base interactions energy: -307.475 where: short stacking energy: -115.899 Base-Backbone interact. energy: -0.230 local terms energy: -123.132380 where: bonds (distance) C4'-P energy: -21.029 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -29.383 Dist. restrs. and SS energy: 4.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -316.192509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.192509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.030083 (E_RNA) where: Base-Base interactions energy: -226.555 where: short stacking energy: -86.852 Base-Backbone interact. energy: 1.201 local terms energy: -108.675999 where: bonds (distance) C4'-P energy: -16.291 bonds (distance) P-C4' energy: -31.111 flat angles C4'-P-C4' energy: -28.583 flat angles P-C4'-P energy: -9.103 tors. eta vs tors. theta energy: -23.588 Dist. restrs. and SS energy: 17.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -576.231052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.231052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.354048 (E_RNA) where: Base-Base interactions energy: -428.867 where: short stacking energy: -155.406 Base-Backbone interact. energy: -0.563 local terms energy: -146.923509 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -23.713 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -20.828 tors. eta vs tors. theta energy: -45.003 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: 21 Temperature: 0.950000 Total energy: -541.532421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.532421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.078959 (E_RNA) where: Base-Base interactions energy: -402.476 where: short stacking energy: -148.059 Base-Backbone interact. energy: -0.173 local terms energy: -139.430560 where: bonds (distance) C4'-P energy: -17.331 bonds (distance) P-C4' energy: -20.819 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -28.086 tors. eta vs tors. theta energy: -40.017 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: 3, replica: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -533.551896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.551896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.152277 (E_RNA) where: Base-Base interactions energy: -393.133 where: short stacking energy: -136.564 Base-Backbone interact. energy: -0.201 local terms energy: -140.817513 where: bonds (distance) C4'-P energy: -27.341 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -24.905 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -40.452 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -521.719484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.719484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.920614 (E_RNA) where: Base-Base interactions energy: -387.959 where: short stacking energy: -139.357 Base-Backbone interact. energy: -0.392 local terms energy: -134.569765 where: bonds (distance) C4'-P energy: -18.940 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -37.930 Dist. restrs. and SS energy: 1.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -501.681226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.681226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.322443 (E_RNA) where: Base-Base interactions energy: -366.638 where: short stacking energy: -123.495 Base-Backbone interact. energy: -1.350 local terms energy: -136.334261 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -26.999 flat angles P-C4'-P energy: -21.467 tors. eta vs tors. theta energy: -34.874 Dist. restrs. and SS energy: 2.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -506.786643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.786643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.135196 (E_RNA) where: Base-Base interactions energy: -366.826 where: short stacking energy: -137.618 Base-Backbone interact. energy: 1.022 local terms energy: -142.331134 where: bonds (distance) C4'-P energy: -27.429 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -30.450 flat angles P-C4'-P energy: -23.907 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -525.730935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.730935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.247281 (E_RNA) where: Base-Base interactions energy: -385.050 where: short stacking energy: -147.418 Base-Backbone interact. energy: -0.005 local terms energy: -143.191424 where: bonds (distance) C4'-P energy: -24.608 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -17.560 tors. eta vs tors. theta energy: -43.188 Dist. restrs. and SS energy: 2.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -459.539430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.539430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.394402 (E_RNA) where: Base-Base interactions energy: -339.631 where: short stacking energy: -126.128 Base-Backbone interact. energy: -1.040 local terms energy: -126.723371 where: bonds (distance) C4'-P energy: -18.649 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -35.483 Dist. restrs. and SS energy: 7.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -411.435880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.435880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.673842 (E_RNA) where: Base-Base interactions energy: -292.995 where: short stacking energy: -102.846 Base-Backbone interact. energy: -0.318 local terms energy: -127.360366 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -25.052 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -31.831 Dist. restrs. and SS energy: 9.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -347.521989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.521989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.968351 (E_RNA) where: Base-Base interactions energy: -269.923 where: short stacking energy: -75.556 Base-Backbone interact. energy: -0.630 local terms energy: -86.416134 where: bonds (distance) C4'-P energy: -15.856 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -21.109 flat angles P-C4'-P energy: -4.907 tors. eta vs tors. theta energy: -20.888 Dist. restrs. and SS energy: 9.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -571.844850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.844850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.087790 (E_RNA) where: Base-Base interactions energy: -407.789 where: short stacking energy: -151.455 Base-Backbone interact. energy: -0.370 local terms energy: -163.929345 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -44.513 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -530.092081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.092081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.506780 (E_RNA) where: Base-Base interactions energy: -383.318 where: short stacking energy: -140.708 Base-Backbone interact. energy: -0.386 local terms energy: -146.802454 where: bonds (distance) C4'-P energy: -22.165 bonds (distance) P-C4' energy: -32.282 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -38.069 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: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -525.373863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.373863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.057335 (E_RNA) where: Base-Base interactions energy: -386.219 where: short stacking energy: -142.582 Base-Backbone interact. energy: 0.391 local terms energy: -143.229150 where: bonds (distance) C4'-P energy: -30.800 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -16.020 tors. eta vs tors. theta energy: -42.137 Dist. restrs. and SS energy: 3.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -510.304838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.304838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.663794 (E_RNA) where: Base-Base interactions energy: -372.410 where: short stacking energy: -136.438 Base-Backbone interact. energy: -0.112 local terms energy: -139.141681 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -30.315 flat angles P-C4'-P energy: -18.559 tors. eta vs tors. theta energy: -34.543 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -502.673748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.673748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.966746 (E_RNA) where: Base-Base interactions energy: -366.021 where: short stacking energy: -130.273 Base-Backbone interact. energy: -0.098 local terms energy: -136.847775 where: bonds (distance) C4'-P energy: -31.073 bonds (distance) P-C4' energy: -26.643 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -35.847 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: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -482.290984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.290984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.798524 (E_RNA) where: Base-Base interactions energy: -366.366 where: short stacking energy: -123.202 Base-Backbone interact. energy: 0.107 local terms energy: -117.539499 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -20.782 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -11.877 tors. eta vs tors. theta energy: -33.052 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -532.060371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.060371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.032776 (E_RNA) where: Base-Base interactions energy: -384.776 where: short stacking energy: -148.326 Base-Backbone interact. energy: -0.029 local terms energy: -150.227645 where: bonds (distance) C4'-P energy: -22.362 bonds (distance) P-C4' energy: -24.910 flat angles C4'-P-C4' energy: -34.688 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -45.905 Dist. restrs. and SS energy: 2.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -456.391350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.391350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.201069 (E_RNA) where: Base-Base interactions energy: -343.231 where: short stacking energy: -125.930 Base-Backbone interact. energy: -0.604 local terms energy: -118.365825 where: bonds (distance) C4'-P energy: -26.077 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -23.328 flat angles P-C4'-P energy: -7.394 tors. eta vs tors. theta energy: -34.569 Dist. restrs. and SS energy: 5.810 (S_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: 22 Temperature: 1.300000 Total energy: -420.749448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.749448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.184697 (E_RNA) where: Base-Base interactions energy: -319.464 where: short stacking energy: -114.720 Base-Backbone interact. energy: 1.136 local terms energy: -107.855998 where: bonds (distance) C4'-P energy: -20.596 bonds (distance) P-C4' energy: -15.914 flat angles C4'-P-C4' energy: -27.790 flat angles P-C4'-P energy: -10.863 tors. eta vs tors. theta energy: -32.693 Dist. restrs. and SS energy: 5.435 (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: 22 Temperature: 1.350000 Total energy: -414.443127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.443127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.856189 (E_RNA) where: Base-Base interactions energy: -321.827 where: short stacking energy: -111.598 Base-Backbone interact. energy: 2.155 local terms energy: -100.183629 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -19.340 flat angles C4'-P-C4' energy: -23.044 flat angles P-C4'-P energy: -9.599 tors. eta vs tors. theta energy: -23.227 Dist. restrs. and SS energy: 5.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -571.806628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.806628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.867413 (E_RNA) where: Base-Base interactions energy: -419.912 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.332 local terms energy: -151.623206 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -29.625 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -44.781 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: 9 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -535.214062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.214062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.271360 (E_RNA) where: Base-Base interactions energy: -393.367 where: short stacking energy: -145.777 Base-Backbone interact. energy: -0.176 local terms energy: -143.728739 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -538.714315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.714315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.119108 (E_RNA) where: Base-Base interactions energy: -390.041 where: short stacking energy: -145.354 Base-Backbone interact. energy: -0.195 local terms energy: -149.883038 where: bonds (distance) C4'-P energy: -27.228 bonds (distance) P-C4' energy: -30.594 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -39.477 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -502.027382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.027382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.786046 (E_RNA) where: Base-Base interactions energy: -375.032 where: short stacking energy: -136.057 Base-Backbone interact. energy: 0.390 local terms energy: -129.143894 where: bonds (distance) C4'-P energy: -24.004 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -15.449 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 1.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -504.019236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.019236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.608098 (E_RNA) where: Base-Base interactions energy: -372.132 where: short stacking energy: -141.577 Base-Backbone interact. energy: -0.982 local terms energy: -135.493989 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -23.258 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -15.391 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 4.589 (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: 6 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -526.851265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.851265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.252561 (E_RNA) where: Base-Base interactions energy: -387.515 where: short stacking energy: -141.718 Base-Backbone interact. energy: -0.021 local terms energy: -141.625448 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -21.436 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -18.749 tors. eta vs tors. theta energy: -42.633 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -475.612003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.612003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.738329 (E_RNA) where: Base-Base interactions energy: -350.179 where: short stacking energy: -124.812 Base-Backbone interact. energy: -0.186 local terms energy: -127.373056 where: bonds (distance) C4'-P energy: -23.214 bonds (distance) P-C4' energy: -31.501 flat angles C4'-P-C4' energy: -25.029 flat angles P-C4'-P energy: -14.096 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -445.254124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.254124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.284460 (E_RNA) where: Base-Base interactions energy: -333.726 where: short stacking energy: -115.934 Base-Backbone interact. energy: -0.532 local terms energy: -115.026681 where: bonds (distance) C4'-P energy: -19.205 bonds (distance) P-C4' energy: -19.057 flat angles C4'-P-C4' energy: -25.735 flat angles P-C4'-P energy: -18.544 tors. eta vs tors. theta energy: -32.485 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -470.882700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.882700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.944895 (E_RNA) where: Base-Base interactions energy: -347.759 where: short stacking energy: -131.881 Base-Backbone interact. energy: -1.080 local terms energy: -129.105775 where: bonds (distance) C4'-P energy: -19.058 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: -36.600 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -377.840221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.840221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.712657 (E_RNA) where: Base-Base interactions energy: -291.482 where: short stacking energy: -96.008 Base-Backbone interact. energy: 1.758 local terms energy: -99.988160 where: bonds (distance) C4'-P energy: -19.748 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -11.671 tors. eta vs tors. theta energy: -19.276 Dist. restrs. and SS energy: 11.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -579.121240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.121240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.429394 (E_RNA) where: Base-Base interactions energy: -424.252 where: short stacking energy: -161.430 Base-Backbone interact. energy: -0.401 local terms energy: -154.776110 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -32.644 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -47.561 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: 9 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -527.054765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.054765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.787725 (E_RNA) where: Base-Base interactions energy: -386.543 where: short stacking energy: -134.098 Base-Backbone interact. energy: -0.057 local terms energy: -142.188382 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -17.638 tors. eta vs tors. theta energy: -41.685 Dist. restrs. and SS energy: 1.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -507.502840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.502840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.096276 (E_RNA) where: Base-Base interactions energy: -380.221 where: short stacking energy: -135.560 Base-Backbone interact. energy: 5.412 local terms energy: -133.286864 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -29.934 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -36.433 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -543.922570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.922570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.443781 (E_RNA) where: Base-Base interactions energy: -403.953 where: short stacking energy: -149.671 Base-Backbone interact. energy: 1.312 local terms energy: -141.803132 where: bonds (distance) C4'-P energy: -23.574 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -39.299 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -540.273196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.273196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.554730 (E_RNA) where: Base-Base interactions energy: -390.446 where: short stacking energy: -142.486 Base-Backbone interact. energy: -0.244 local terms energy: -151.350460 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -28.705 flat angles P-C4'-P energy: -27.069 tors. eta vs tors. theta energy: -42.760 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -489.231782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.231782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.976488 (E_RNA) where: Base-Base interactions energy: -351.770 where: short stacking energy: -125.927 Base-Backbone interact. energy: -1.363 local terms energy: -136.843365 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -27.160 flat angles C4'-P-C4' energy: -28.468 flat angles P-C4'-P energy: -13.657 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -487.593853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.593853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.969877 (E_RNA) where: Base-Base interactions energy: -360.553 where: short stacking energy: -126.932 Base-Backbone interact. energy: -0.931 local terms energy: -131.485443 where: bonds (distance) C4'-P energy: -21.825 bonds (distance) P-C4' energy: -24.446 flat angles C4'-P-C4' energy: -31.563 flat angles P-C4'-P energy: -22.599 tors. eta vs tors. theta energy: -31.052 Dist. restrs. and SS energy: 5.376 (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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -451.423264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.423264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.655741 (E_RNA) where: Base-Base interactions energy: -334.721 where: short stacking energy: -124.206 Base-Backbone interact. energy: -0.585 local terms energy: -122.349981 where: bonds (distance) C4'-P energy: -23.642 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -28.368 flat angles P-C4'-P energy: -16.578 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -472.533241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.533241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.198583 (E_RNA) where: Base-Base interactions energy: -355.824 where: short stacking energy: -134.596 Base-Backbone interact. energy: -1.196 local terms energy: -119.178958 where: bonds (distance) C4'-P energy: -25.570 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -23.753 flat angles P-C4'-P energy: -9.985 tors. eta vs tors. theta energy: -36.353 Dist. restrs. and SS energy: 3.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -363.006867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.006867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.738309 (E_RNA) where: Base-Base interactions energy: -259.362 where: short stacking energy: -93.788 Base-Backbone interact. energy: -1.251 local terms energy: -110.125238 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -23.434 flat angles P-C4'-P energy: -4.656 tors. eta vs tors. theta energy: -24.158 Dist. restrs. and SS energy: 7.731 (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: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -578.184076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.184076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.396516 (E_RNA) where: Base-Base interactions energy: -417.285 where: short stacking energy: -156.804 Base-Backbone interact. energy: -0.361 local terms energy: -160.750927 where: bonds (distance) C4'-P energy: -31.664 bonds (distance) P-C4' energy: -30.894 flat angles C4'-P-C4' energy: -25.982 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -527.535740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.535740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.149748 (E_RNA) where: Base-Base interactions energy: -386.298 where: short stacking energy: -140.443 Base-Backbone interact. energy: 0.938 local terms energy: -142.790698 where: bonds (distance) C4'-P energy: -24.599 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -38.594 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: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -532.762699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.762699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.437750 (E_RNA) where: Base-Base interactions energy: -392.079 where: short stacking energy: -141.326 Base-Backbone interact. energy: -0.142 local terms energy: -142.217350 where: bonds (distance) C4'-P energy: -24.722 bonds (distance) P-C4' energy: -32.197 flat angles C4'-P-C4' energy: -28.950 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -38.666 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -548.416117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.416117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.740942 (E_RNA) where: Base-Base interactions energy: -402.742 where: short stacking energy: -152.041 Base-Backbone interact. energy: 0.271 local terms energy: -147.794440 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -46.111 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -519.312530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.312530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.833418 (E_RNA) where: Base-Base interactions energy: -391.882 where: short stacking energy: -143.475 Base-Backbone interact. energy: 2.704 local terms energy: -130.654989 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -15.159 flat angles C4'-P-C4' energy: -31.110 flat angles P-C4'-P energy: -21.549 tors. eta vs tors. theta energy: -37.310 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: 4 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -499.491441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.491441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.358583 (E_RNA) where: Base-Base interactions energy: -368.056 where: short stacking energy: -137.274 Base-Backbone interact. energy: 0.624 local terms energy: -139.926633 where: bonds (distance) C4'-P energy: -22.369 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -22.823 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 7.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -492.368631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.368631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.723332 (E_RNA) where: Base-Base interactions energy: -362.695 where: short stacking energy: -130.878 Base-Backbone interact. energy: -0.193 local terms energy: -132.835314 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -21.771 flat angles P-C4'-P energy: -18.597 tors. eta vs tors. theta energy: -36.788 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: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -446.834773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.834773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.799871 (E_RNA) where: Base-Base interactions energy: -328.526 where: short stacking energy: -118.295 Base-Backbone interact. energy: 1.245 local terms energy: -121.994771 where: bonds (distance) C4'-P energy: -11.287 bonds (distance) P-C4' energy: -26.600 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -33.521 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -452.076111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.076111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.390723 (E_RNA) where: Base-Base interactions energy: -343.028 where: short stacking energy: -131.622 Base-Backbone interact. energy: 2.080 local terms energy: -123.442717 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -16.517 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 12.315 (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: 25 Temperature: 1.350000 Total energy: -358.566067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.566067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.651380 (E_RNA) where: Base-Base interactions energy: -276.405 where: short stacking energy: -79.132 Base-Backbone interact. energy: 0.049 local terms energy: -86.295713 where: bonds (distance) C4'-P energy: -20.525 bonds (distance) P-C4' energy: -20.668 flat angles C4'-P-C4' energy: -21.780 flat angles P-C4'-P energy: -7.025 tors. eta vs tors. theta energy: -16.297 Dist. restrs. and SS energy: 4.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -582.617109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.617109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.080412 (E_RNA) where: Base-Base interactions energy: -419.047 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.345 local terms energy: -163.688167 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -30.101 flat angles C4'-P-C4' energy: -33.977 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -45.461 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: 26 Temperature: 0.950000 Total energy: -535.731198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.731198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.098427 (E_RNA) where: Base-Base interactions energy: -390.275 where: short stacking energy: -142.960 Base-Backbone interact. energy: 0.452 local terms energy: -146.276139 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -20.337 tors. eta vs tors. theta energy: -36.967 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -570.698506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.698506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.044442 (E_RNA) where: Base-Base interactions energy: -414.405 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.244 local terms energy: -156.394968 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -44.829 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -516.054633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.054633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.116990 (E_RNA) where: Base-Base interactions energy: -386.887 where: short stacking energy: -145.894 Base-Backbone interact. energy: -0.152 local terms energy: -136.077843 where: bonds (distance) C4'-P energy: -23.366 bonds (distance) P-C4' energy: -22.318 flat angles C4'-P-C4' energy: -27.140 flat angles P-C4'-P energy: -22.094 tors. eta vs tors. theta energy: -41.160 Dist. restrs. and SS energy: 7.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -538.997753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.997753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.259569 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -152.305 Base-Backbone interact. energy: 1.469 local terms energy: -142.816128 where: bonds (distance) C4'-P energy: -24.563 bonds (distance) P-C4' energy: -28.991 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -19.418 tors. eta vs tors. theta energy: -38.320 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: 26 Temperature: 1.150000 Total energy: -498.934277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.934277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.880491 (E_RNA) where: Base-Base interactions energy: -363.258 where: short stacking energy: -131.839 Base-Backbone interact. energy: -0.843 local terms energy: -140.780045 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 5.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -486.279204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.279204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.606514 (E_RNA) where: Base-Base interactions energy: -369.161 where: short stacking energy: -138.027 Base-Backbone interact. energy: -0.304 local terms energy: -120.141135 where: bonds (distance) C4'-P energy: -12.291 bonds (distance) P-C4' energy: -27.142 flat angles C4'-P-C4' energy: -27.985 flat angles P-C4'-P energy: -15.867 tors. eta vs tors. theta energy: -36.856 Dist. restrs. and SS energy: 3.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -469.628304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.628304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.602227 (E_RNA) where: Base-Base interactions energy: -350.470 where: short stacking energy: -117.628 Base-Backbone interact. energy: -0.327 local terms energy: -119.804838 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -18.168 flat angles C4'-P-C4' energy: -30.364 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -33.129 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -455.979266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.979266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.080987 (E_RNA) where: Base-Base interactions energy: -344.695 where: short stacking energy: -128.319 Base-Backbone interact. energy: -0.421 local terms energy: -121.964739 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -21.599 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: -33.442 Dist. restrs. and SS energy: 11.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -326.731878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.731878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.369797 (E_RNA) where: Base-Base interactions energy: -235.239 where: short stacking energy: -81.030 Base-Backbone interact. energy: 2.036 local terms energy: -102.167378 where: bonds (distance) C4'-P energy: -20.813 bonds (distance) P-C4' energy: -18.847 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -16.313 tors. eta vs tors. theta energy: -22.069 Dist. restrs. and SS energy: 8.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -586.384097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.384097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.438996 (E_RNA) where: Base-Base interactions energy: -429.253 where: short stacking energy: -160.762 Base-Backbone interact. energy: -0.405 local terms energy: -156.781008 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -44.831 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -579.548066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.548066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.719530 (E_RNA) where: Base-Base interactions energy: -424.240 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.065 local terms energy: -155.414662 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -46.512 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -534.525861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.525861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.753932 (E_RNA) where: Base-Base interactions energy: -387.285 where: short stacking energy: -142.473 Base-Backbone interact. energy: 0.589 local terms energy: -149.058166 where: bonds (distance) C4'-P energy: -28.667 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -22.590 tors. eta vs tors. theta energy: -35.931 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: 4, replica: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -546.156054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.156054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.831979 (E_RNA) where: Base-Base interactions energy: -401.149 where: short stacking energy: -150.148 Base-Backbone interact. energy: 1.908 local terms energy: -147.590671 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -29.880 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -42.275 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -512.059410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.059410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.832912 (E_RNA) where: Base-Base interactions energy: -380.672 where: short stacking energy: -138.887 Base-Backbone interact. energy: -0.132 local terms energy: -134.029753 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -37.758 Dist. restrs. and SS energy: 2.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -497.316311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.316311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.750072 (E_RNA) where: Base-Base interactions energy: -367.551 where: short stacking energy: -133.546 Base-Backbone interact. energy: -0.684 local terms energy: -131.515426 where: bonds (distance) C4'-P energy: -22.886 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -23.336 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -36.373 Dist. restrs. and SS energy: 2.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -488.819075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.819075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.811880 (E_RNA) where: Base-Base interactions energy: -353.680 where: short stacking energy: -134.169 Base-Backbone interact. energy: -0.079 local terms energy: -141.052243 where: bonds (distance) C4'-P energy: -27.336 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -38.069 Dist. restrs. and SS energy: 5.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -455.127825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.127825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.355910 (E_RNA) where: Base-Base interactions energy: -337.469 where: short stacking energy: -130.038 Base-Backbone interact. energy: -0.451 local terms energy: -128.436366 where: bonds (distance) C4'-P energy: -24.331 bonds (distance) P-C4' energy: -21.766 flat angles C4'-P-C4' energy: -27.805 flat angles P-C4'-P energy: -19.081 tors. eta vs tors. theta energy: -35.453 Dist. restrs. and SS energy: 11.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -457.936429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.936429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.111338 (E_RNA) where: Base-Base interactions energy: -328.777 where: short stacking energy: -112.459 Base-Backbone interact. energy: -0.240 local terms energy: -131.094992 where: bonds (distance) C4'-P energy: -23.497 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -26.689 flat angles P-C4'-P energy: -16.576 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 2.175 (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: 27 Temperature: 1.350000 Total energy: -337.848283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.848283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.256224 (E_RNA) where: Base-Base interactions energy: -258.135 where: short stacking energy: -83.592 Base-Backbone interact. energy: 2.405 local terms energy: -88.526119 where: bonds (distance) C4'-P energy: -17.732 bonds (distance) P-C4' energy: -18.314 flat angles C4'-P-C4' energy: -14.057 flat angles P-C4'-P energy: -16.597 tors. eta vs tors. theta energy: -21.826 Dist. restrs. and SS energy: 6.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -595.065067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.065067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.308839 (E_RNA) where: Base-Base interactions energy: -432.113 where: short stacking energy: -164.105 Base-Backbone interact. energy: -0.242 local terms energy: -162.953965 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -34.851 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -47.929 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: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -579.142796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.142796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.375127 (E_RNA) where: Base-Base interactions energy: -420.714 where: short stacking energy: -153.368 Base-Backbone interact. energy: -0.543 local terms energy: -158.117797 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -32.273 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -21.750 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -553.182326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.182326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.522813 (E_RNA) where: Base-Base interactions energy: -409.600 where: short stacking energy: -150.369 Base-Backbone interact. energy: 0.010 local terms energy: -143.933153 where: bonds (distance) C4'-P energy: -23.723 bonds (distance) P-C4' energy: -27.635 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -41.318 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: 2 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -518.316383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.316383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.659386 (E_RNA) where: Base-Base interactions energy: -374.864 where: short stacking energy: -142.411 Base-Backbone interact. energy: 6.214 local terms energy: -151.009122 where: bonds (distance) C4'-P energy: -32.139 bonds (distance) P-C4' energy: -27.907 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -22.450 tors. eta vs tors. theta energy: -36.286 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -515.089056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.089056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.990195 (E_RNA) where: Base-Base interactions energy: -369.549 where: short stacking energy: -141.723 Base-Backbone interact. energy: -0.142 local terms energy: -149.299520 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 3.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -488.905527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.905527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.470608 (E_RNA) where: Base-Base interactions energy: -356.020 where: short stacking energy: -127.431 Base-Backbone interact. energy: -0.748 local terms energy: -135.703087 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -23.321 flat angles C4'-P-C4' energy: -25.767 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -39.086 Dist. restrs. and SS energy: 3.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -490.419165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.419165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.860961 (E_RNA) where: Base-Base interactions energy: -368.454 where: short stacking energy: -142.556 Base-Backbone interact. energy: 1.006 local terms energy: -126.412793 where: bonds (distance) C4'-P energy: -14.723 bonds (distance) P-C4' energy: -27.666 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -34.558 Dist. restrs. and SS energy: 3.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -463.055918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.055918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.984841 (E_RNA) where: Base-Base interactions energy: -347.177 where: short stacking energy: -124.828 Base-Backbone interact. energy: -1.094 local terms energy: -120.713664 where: bonds (distance) C4'-P energy: -18.719 bonds (distance) P-C4' energy: -24.169 flat angles C4'-P-C4' energy: -23.165 flat angles P-C4'-P energy: -17.328 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 5.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -463.315988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.315988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.672448 (E_RNA) where: Base-Base interactions energy: -348.148 where: short stacking energy: -122.037 Base-Backbone interact. energy: -0.623 local terms energy: -117.901537 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -19.082 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -11.688 tors. eta vs tors. theta energy: -33.800 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: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -342.189310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.189310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.808899 (E_RNA) where: Base-Base interactions energy: -253.953 where: short stacking energy: -85.398 Base-Backbone interact. energy: 0.967 local terms energy: -100.822680 where: bonds (distance) C4'-P energy: -18.178 bonds (distance) P-C4' energy: -28.466 flat angles C4'-P-C4' energy: -25.543 flat angles P-C4'-P energy: -13.321 tors. eta vs tors. theta energy: -15.315 Dist. restrs. and SS energy: 11.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -598.868662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.868662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.257388 (E_RNA) where: Base-Base interactions energy: -432.162 where: short stacking energy: -166.413 Base-Backbone interact. energy: -0.003 local terms energy: -167.091945 where: bonds (distance) C4'-P energy: -30.202 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -46.577 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: 2, replica: 10 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -564.291090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.291090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.493328 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -159.870 Base-Backbone interact. energy: -0.730 local terms energy: -150.122738 where: bonds (distance) C4'-P energy: -34.544 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -23.931 flat angles P-C4'-P energy: -18.697 tors. eta vs tors. theta energy: -44.420 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -558.559270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.559270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.088301 (E_RNA) where: Base-Base interactions energy: -408.038 where: short stacking energy: -151.572 Base-Backbone interact. energy: 1.177 local terms energy: -152.227453 where: bonds (distance) C4'-P energy: -30.735 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -42.154 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -514.284843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.284843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.923757 (E_RNA) where: Base-Base interactions energy: -371.995 where: short stacking energy: -139.309 Base-Backbone interact. energy: -0.512 local terms energy: -146.416490 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -43.490 Dist. restrs. and SS energy: 4.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -517.718785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.718785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.439445 (E_RNA) where: Base-Base interactions energy: -378.465 where: short stacking energy: -145.348 Base-Backbone interact. energy: 1.709 local terms energy: -141.683582 where: bonds (distance) C4'-P energy: -28.548 bonds (distance) P-C4' energy: -29.406 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -36.580 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: 6, replica: 8 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -507.216490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.216490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.656842 (E_RNA) where: Base-Base interactions energy: -375.839 where: short stacking energy: -134.391 Base-Backbone interact. energy: -0.692 local terms energy: -134.125506 where: bonds (distance) C4'-P energy: -25.936 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -36.679 Dist. restrs. and SS energy: 3.440 (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: 29 Temperature: 1.200000 Total energy: -491.969295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.969295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.041619 (E_RNA) where: Base-Base interactions energy: -359.749 where: short stacking energy: -129.100 Base-Backbone interact. energy: -0.286 local terms energy: -137.006577 where: bonds (distance) C4'-P energy: -22.366 bonds (distance) P-C4' energy: -15.671 flat angles C4'-P-C4' energy: -34.455 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -41.151 Dist. restrs. and SS energy: 5.072 (S_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: 29 Temperature: 1.250000 Total energy: -465.864596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.864596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.433654 (E_RNA) where: Base-Base interactions energy: -353.235 where: short stacking energy: -121.749 Base-Backbone interact. energy: 3.692 local terms energy: -117.890591 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -16.044 flat angles P-C4'-P energy: -16.683 tors. eta vs tors. theta energy: -32.439 Dist. restrs. and SS energy: 1.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -432.025312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.025312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.476813 (E_RNA) where: Base-Base interactions energy: -320.765 where: short stacking energy: -118.446 Base-Backbone interact. energy: -0.287 local terms energy: -119.424722 where: bonds (distance) C4'-P energy: -18.111 bonds (distance) P-C4' energy: -30.875 flat angles C4'-P-C4' energy: -18.040 flat angles P-C4'-P energy: -15.988 tors. eta vs tors. theta energy: -36.412 Dist. restrs. and SS energy: 8.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -356.087193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.087193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.843515 (E_RNA) where: Base-Base interactions energy: -260.018 where: short stacking energy: -89.300 Base-Backbone interact. energy: 2.268 local terms energy: -110.093569 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -21.950 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -23.632 Dist. restrs. and SS energy: 11.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -593.803926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.007980 (E_RNA) where: Base-Base interactions energy: -440.508 where: short stacking energy: -172.491 Base-Backbone interact. energy: -0.011 local terms energy: -153.489181 where: bonds (distance) C4'-P energy: -23.849 bonds (distance) P-C4' energy: -25.051 flat angles C4'-P-C4' energy: -33.182 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -46.758 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -569.957190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.078118 (E_RNA) where: Base-Base interactions energy: -414.163 where: short stacking energy: -158.129 Base-Backbone interact. energy: -0.538 local terms energy: -155.377417 where: bonds (distance) C4'-P energy: -30.838 bonds (distance) P-C4' energy: -29.011 flat angles C4'-P-C4' energy: -29.930 flat angles P-C4'-P energy: -19.366 tors. eta vs tors. theta energy: -46.232 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: 3, replica: 1 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -546.733343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.733343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.940698 (E_RNA) where: Base-Base interactions energy: -401.690 where: short stacking energy: -149.612 Base-Backbone interact. energy: -0.458 local terms energy: -144.874592 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -40.312 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.082 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -519.709809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.709809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.633181 (E_RNA) where: Base-Base interactions energy: -388.275 where: short stacking energy: -143.934 Base-Backbone interact. energy: 1.542 local terms energy: -137.899722 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -26.414 flat angles C4'-P-C4' energy: -28.880 flat angles P-C4'-P energy: -15.726 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 4.923 (S_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: -508.398665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.398665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.420376 (E_RNA) where: Base-Base interactions energy: -376.814 where: short stacking energy: -132.334 Base-Backbone interact. energy: -0.402 local terms energy: -135.203543 where: bonds (distance) C4'-P energy: -28.925 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -10.996 tors. eta vs tors. theta energy: -37.981 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -509.493888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.493888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.754032 (E_RNA) where: Base-Base interactions energy: -380.449 where: short stacking energy: -138.718 Base-Backbone interact. energy: 0.818 local terms energy: -130.123115 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -24.485 flat angles C4'-P-C4' energy: -25.222 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -36.649 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: 30 Temperature: 1.200000 Total energy: -488.679144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.679144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.225199 (E_RNA) where: Base-Base interactions energy: -364.411 where: short stacking energy: -127.305 Base-Backbone interact. energy: -0.294 local terms energy: -125.520492 where: bonds (distance) C4'-P energy: -15.908 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -19.588 tors. eta vs tors. theta energy: -32.690 Dist. restrs. and SS energy: 1.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -473.497823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.497823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.399829 (E_RNA) where: Base-Base interactions energy: -358.191 where: short stacking energy: -128.346 Base-Backbone interact. energy: -0.497 local terms energy: -115.711770 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -17.641 flat angles C4'-P-C4' energy: -24.527 flat angles P-C4'-P energy: -16.325 tors. eta vs tors. theta energy: -32.733 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -438.614064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.614064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.779511 (E_RNA) where: Base-Base interactions energy: -325.838 where: short stacking energy: -116.619 Base-Backbone interact. energy: -0.972 local terms energy: -118.969238 where: bonds (distance) C4'-P energy: -20.178 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -23.677 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -33.604 Dist. restrs. and SS energy: 7.165 (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: 30 Temperature: 1.350000 Total energy: -389.164581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.164581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.402976 (E_RNA) where: Base-Base interactions energy: -300.559 where: short stacking energy: -107.021 Base-Backbone interact. energy: 7.031 local terms energy: -99.875192 where: bonds (distance) C4'-P energy: -14.955 bonds (distance) P-C4' energy: -26.383 flat angles C4'-P-C4' energy: -21.855 flat angles P-C4'-P energy: -15.338 tors. eta vs tors. theta energy: -21.344 Dist. restrs. and SS energy: 4.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -605.661255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.661255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.966578 (E_RNA) where: Base-Base interactions energy: -436.401 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.000 local terms energy: -169.565486 where: bonds (distance) C4'-P energy: -25.880 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -33.954 flat angles P-C4'-P energy: -28.343 tors. eta vs tors. theta energy: -52.020 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -555.919640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.919640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.194818 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -154.037 Base-Backbone interact. energy: 1.886 local terms energy: -150.481168 where: bonds (distance) C4'-P energy: -26.532 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -35.932 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -41.241 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: 10 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -564.841099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.841099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.156110 (E_RNA) where: Base-Base interactions energy: -411.024 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.473 local terms energy: -153.659766 where: bonds (distance) C4'-P energy: -23.324 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -43.690 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: 31 Temperature: 1.050000 Total energy: -528.814410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.814410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.713483 (E_RNA) where: Base-Base interactions energy: -388.186 where: short stacking energy: -142.236 Base-Backbone interact. energy: -0.142 local terms energy: -142.385798 where: bonds (distance) C4'-P energy: -31.670 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 1.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -525.399151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.399151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.938730 (E_RNA) where: Base-Base interactions energy: -391.123 where: short stacking energy: -134.348 Base-Backbone interact. energy: -0.805 local terms energy: -135.011432 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -38.215 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -497.292710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.292710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.538768 (E_RNA) where: Base-Base interactions energy: -367.079 where: short stacking energy: -138.734 Base-Backbone interact. energy: -0.858 local terms energy: -132.601504 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -34.982 Dist. restrs. and SS energy: 3.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -489.277750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.277750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.680799 (E_RNA) where: Base-Base interactions energy: -360.749 where: short stacking energy: -138.695 Base-Backbone interact. energy: 3.012 local terms energy: -132.944413 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -23.648 flat angles C4'-P-C4' energy: -25.613 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -40.397 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -466.931825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.931825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.476180 (E_RNA) where: Base-Base interactions energy: -357.262 where: short stacking energy: -127.682 Base-Backbone interact. energy: -1.436 local terms energy: -115.778185 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -16.968 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 7.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -474.410032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.410032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.272236 (E_RNA) where: Base-Base interactions energy: -362.608 where: short stacking energy: -130.750 Base-Backbone interact. energy: -0.238 local terms energy: -112.426322 where: bonds (distance) C4'-P energy: -15.866 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -25.715 flat angles P-C4'-P energy: -11.667 tors. eta vs tors. theta energy: -33.865 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -372.176784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.176784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.970686 (E_RNA) where: Base-Base interactions energy: -276.582 where: short stacking energy: -101.238 Base-Backbone interact. energy: 0.136 local terms energy: -104.524827 where: bonds (distance) C4'-P energy: -19.763 bonds (distance) P-C4' energy: -21.438 flat angles C4'-P-C4' energy: -19.321 flat angles P-C4'-P energy: -16.734 tors. eta vs tors. theta energy: -27.269 Dist. restrs. and SS energy: 8.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -599.517302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.517302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.934670 (E_RNA) where: Base-Base interactions energy: -431.432 where: short stacking energy: -168.370 Base-Backbone interact. energy: -0.001 local terms energy: -168.501543 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -31.684 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -49.312 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -551.652782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.652782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.308798 (E_RNA) where: Base-Base interactions energy: -401.225 where: short stacking energy: -152.827 Base-Backbone interact. energy: 1.768 local terms energy: -152.852374 where: bonds (distance) C4'-P energy: -27.957 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -42.700 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: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -567.500832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.500832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.780052 (E_RNA) where: Base-Base interactions energy: -420.574 where: short stacking energy: -154.667 Base-Backbone interact. energy: -0.617 local terms energy: -146.589321 where: bonds (distance) C4'-P energy: -22.413 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -45.196 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -525.859162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.859162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.336796 (E_RNA) where: Base-Base interactions energy: -380.963 where: short stacking energy: -142.730 Base-Backbone interact. energy: -0.268 local terms energy: -147.106271 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -26.654 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 2.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -524.152491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.152491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.908474 (E_RNA) where: Base-Base interactions energy: -383.008 where: short stacking energy: -135.348 Base-Backbone interact. energy: 1.146 local terms energy: -143.046923 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -31.328 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -502.784856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.784856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.198892 (E_RNA) where: Base-Base interactions energy: -387.165 where: short stacking energy: -133.491 Base-Backbone interact. energy: -1.189 local terms energy: -116.845253 where: bonds (distance) C4'-P energy: -17.540 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -23.215 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -34.768 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: 7, replica: 5 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -477.889101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.889101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.342366 (E_RNA) where: Base-Base interactions energy: -361.405 where: short stacking energy: -128.389 Base-Backbone interact. energy: -1.138 local terms energy: -117.799718 where: bonds (distance) C4'-P energy: -16.708 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -35.155 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -479.089960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.089960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.439670 (E_RNA) where: Base-Base interactions energy: -354.090 where: short stacking energy: -129.150 Base-Backbone interact. energy: -0.521 local terms energy: -126.828606 where: bonds (distance) C4'-P energy: -17.147 bonds (distance) P-C4' energy: -26.232 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -35.820 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -472.302051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.302051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.862757 (E_RNA) where: Base-Base interactions energy: -359.623 where: short stacking energy: -137.631 Base-Backbone interact. energy: 0.699 local terms energy: -117.938319 where: bonds (distance) C4'-P energy: -17.362 bonds (distance) P-C4' energy: -19.417 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -17.991 tors. eta vs tors. theta energy: -34.154 Dist. restrs. and SS energy: 4.561 (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: 32 Temperature: 1.350000 Total energy: -368.573355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.573355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.498307 (E_RNA) where: Base-Base interactions energy: -280.455 where: short stacking energy: -94.534 Base-Backbone interact. energy: 0.333 local terms energy: -95.375937 where: bonds (distance) C4'-P energy: -18.246 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -23.939 flat angles P-C4'-P energy: -4.066 tors. eta vs tors. theta energy: -23.857 Dist. restrs. and SS energy: 6.925 (S_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: 33 Temperature: 0.900000 Total energy: -596.224934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.224934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.126173 (E_RNA) where: Base-Base interactions energy: -440.596 where: short stacking energy: -168.037 Base-Backbone interact. energy: -0.001 local terms energy: -156.529360 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -29.175 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -47.460 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: 2, replica: 10 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -570.108963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.108963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.277727 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -159.968 Base-Backbone interact. energy: -0.498 local terms energy: -145.939114 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -44.441 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -548.078587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.078587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.986817 (E_RNA) where: Base-Base interactions energy: -394.273 where: short stacking energy: -150.142 Base-Backbone interact. energy: -0.832 local terms energy: -153.880855 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -26.990 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -42.319 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: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -535.496630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.496630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.489357 (E_RNA) where: Base-Base interactions energy: -395.860 where: short stacking energy: -145.477 Base-Backbone interact. energy: -0.624 local terms energy: -142.005241 where: bonds (distance) C4'-P energy: -24.667 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -36.880 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -522.199628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.199628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.113760 (E_RNA) where: Base-Base interactions energy: -385.168 where: short stacking energy: -142.330 Base-Backbone interact. energy: -0.282 local terms energy: -138.663521 where: bonds (distance) C4'-P energy: -21.798 bonds (distance) P-C4' energy: -29.426 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -487.082518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.082518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.407790 (E_RNA) where: Base-Base interactions energy: -360.195 where: short stacking energy: -134.046 Base-Backbone interact. energy: -1.142 local terms energy: -131.070854 where: bonds (distance) C4'-P energy: -22.692 bonds (distance) P-C4' energy: -30.967 flat angles C4'-P-C4' energy: -20.075 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 5.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -475.951188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.951188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.863403 (E_RNA) where: Base-Base interactions energy: -355.499 where: short stacking energy: -132.570 Base-Backbone interact. energy: -0.296 local terms energy: -126.068063 where: bonds (distance) C4'-P energy: -17.155 bonds (distance) P-C4' energy: -29.181 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -17.068 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 5.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -504.499995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.499995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.006203 (E_RNA) where: Base-Base interactions energy: -360.434 where: short stacking energy: -133.557 Base-Backbone interact. energy: 1.019 local terms energy: -145.591048 where: bonds (distance) C4'-P energy: -23.026 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -27.433 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -37.541 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: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -492.734770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.734770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.255079 (E_RNA) where: Base-Base interactions energy: -369.421 where: short stacking energy: -141.498 Base-Backbone interact. energy: -0.613 local terms energy: -128.221063 where: bonds (distance) C4'-P energy: -14.904 bonds (distance) P-C4' energy: -25.535 flat angles C4'-P-C4' energy: -28.384 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -38.647 Dist. restrs. and SS energy: 5.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -373.442357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.442357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.073017 (E_RNA) where: Base-Base interactions energy: -276.094 where: short stacking energy: -89.879 Base-Backbone interact. energy: -0.680 local terms energy: -106.298406 where: bonds (distance) C4'-P energy: -19.891 bonds (distance) P-C4' energy: -26.761 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -11.607 tors. eta vs tors. theta energy: -21.274 Dist. restrs. and SS energy: 9.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -575.302178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.302178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.709423 (E_RNA) where: Base-Base interactions energy: -424.496 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.543 local terms energy: -150.669791 where: bonds (distance) C4'-P energy: -28.266 bonds (distance) P-C4' energy: -33.099 flat angles C4'-P-C4' energy: -23.793 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -44.042 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -592.386859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.386859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.864002 (E_RNA) where: Base-Base interactions energy: -429.897 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.009 local terms energy: -162.957730 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -19.996 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -557.053363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.053363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.227603 (E_RNA) where: Base-Base interactions energy: -407.709 where: short stacking energy: -153.931 Base-Backbone interact. energy: 2.967 local terms energy: -152.485707 where: bonds (distance) C4'-P energy: -29.601 bonds (distance) P-C4' energy: -31.891 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -39.064 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: 4 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -531.564349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.564349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.474758 (E_RNA) where: Base-Base interactions energy: -386.626 where: short stacking energy: -141.697 Base-Backbone interact. energy: -0.204 local terms energy: -146.644228 where: bonds (distance) C4'-P energy: -28.519 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -22.546 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -488.008086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.008086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.340850 (E_RNA) where: Base-Base interactions energy: -360.752 where: short stacking energy: -140.639 Base-Backbone interact. energy: -0.638 local terms energy: -132.950178 where: bonds (distance) C4'-P energy: -26.736 bonds (distance) P-C4' energy: -22.408 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -36.567 Dist. restrs. and SS energy: 6.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -511.825654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.825654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.485433 (E_RNA) where: Base-Base interactions energy: -374.054 where: short stacking energy: -142.863 Base-Backbone interact. energy: -0.579 local terms energy: -141.851705 where: bonds (distance) C4'-P energy: -24.330 bonds (distance) P-C4' energy: -26.950 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 4.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -505.261659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.261659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.414397 (E_RNA) where: Base-Base interactions energy: -396.165 where: short stacking energy: -140.963 Base-Backbone interact. energy: -0.838 local terms energy: -109.411936 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -18.313 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -13.443 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -469.815516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.815516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.166163 (E_RNA) where: Base-Base interactions energy: -348.921 where: short stacking energy: -122.777 Base-Backbone interact. energy: -1.709 local terms energy: -121.536080 where: bonds (distance) C4'-P energy: -17.578 bonds (distance) P-C4' energy: -16.686 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.448 tors. eta vs tors. theta energy: -37.302 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -497.828278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.828278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.137099 (E_RNA) where: Base-Base interactions energy: -371.197 where: short stacking energy: -133.223 Base-Backbone interact. energy: -0.114 local terms energy: -130.826317 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -19.803 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 4.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -393.936473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.936473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.536238 (E_RNA) where: Base-Base interactions energy: -304.292 where: short stacking energy: -104.317 Base-Backbone interact. energy: 6.327 local terms energy: -103.570824 where: bonds (distance) C4'-P energy: -19.254 bonds (distance) P-C4' energy: -18.158 flat angles C4'-P-C4' energy: -27.125 flat angles P-C4'-P energy: -12.572 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 7.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -580.433187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.433187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.498779 (E_RNA) where: Base-Base interactions energy: -427.404 where: short stacking energy: -159.833 Base-Backbone interact. energy: -0.339 local terms energy: -152.765398 where: bonds (distance) C4'-P energy: -24.074 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -46.441 Dist. restrs. and SS energy: 0.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -561.170963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.170963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.353500 (E_RNA) where: Base-Base interactions energy: -412.965 where: short stacking energy: -152.974 Base-Backbone interact. energy: 1.130 local terms energy: -149.518236 where: bonds (distance) C4'-P energy: -24.655 bonds (distance) P-C4' energy: -24.253 flat angles C4'-P-C4' energy: -32.343 flat angles P-C4'-P energy: -25.096 tors. eta vs tors. theta energy: -43.172 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: 6 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -576.496906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.496906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.881725 (E_RNA) where: Base-Base interactions energy: -430.243 where: short stacking energy: -163.052 Base-Backbone interact. energy: -0.002 local terms energy: -146.636527 where: bonds (distance) C4'-P energy: -19.603 bonds (distance) P-C4' energy: -27.420 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -535.728265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.728265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.978934 (E_RNA) where: Base-Base interactions energy: -394.037 where: short stacking energy: -128.520 Base-Backbone interact. energy: 0.122 local terms energy: -143.064720 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -32.403 flat angles P-C4'-P energy: -20.705 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -490.929327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.929327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.650370 (E_RNA) where: Base-Base interactions energy: -358.242 where: short stacking energy: -136.943 Base-Backbone interact. energy: -1.075 local terms energy: -137.333114 where: bonds (distance) C4'-P energy: -29.510 bonds (distance) P-C4' energy: -27.248 flat angles C4'-P-C4' energy: -26.506 flat angles P-C4'-P energy: -17.340 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 5.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -507.032813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.032813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.007112 (E_RNA) where: Base-Base interactions energy: -376.686 where: short stacking energy: -134.453 Base-Backbone interact. energy: 1.942 local terms energy: -134.262877 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -25.125 flat angles C4'-P-C4' energy: -28.558 flat angles P-C4'-P energy: -19.624 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -493.552201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.552201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.967359 (E_RNA) where: Base-Base interactions energy: -382.091 where: short stacking energy: -139.110 Base-Backbone interact. energy: -0.170 local terms energy: -113.516004 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -21.625 flat angles P-C4'-P energy: -12.305 tors. eta vs tors. theta energy: -35.212 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -472.822754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.822754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.525897 (E_RNA) where: Base-Base interactions energy: -347.740 where: short stacking energy: -123.595 Base-Backbone interact. energy: -1.131 local terms energy: -132.655756 where: bonds (distance) C4'-P energy: -21.529 bonds (distance) P-C4' energy: -28.826 flat angles C4'-P-C4' energy: -27.132 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -37.325 Dist. restrs. and SS energy: 8.703 (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: 2 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -490.018574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.018574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.657023 (E_RNA) where: Base-Base interactions energy: -368.346 where: short stacking energy: -133.727 Base-Backbone interact. energy: 0.846 local terms energy: -124.157146 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -23.796 flat angles C4'-P-C4' energy: -24.934 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -36.840 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: 10, replica: 3 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -359.657290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.657290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.124627 (E_RNA) where: Base-Base interactions energy: -273.330 where: short stacking energy: -94.714 Base-Backbone interact. energy: 0.407 local terms energy: -94.201729 where: bonds (distance) C4'-P energy: -16.544 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -22.670 flat angles P-C4'-P energy: -10.925 tors. eta vs tors. theta energy: -23.627 Dist. restrs. and SS energy: 7.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -581.104718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.104718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.176161 (E_RNA) where: Base-Base interactions energy: -424.705 where: short stacking energy: -158.631 Base-Backbone interact. energy: -0.229 local terms energy: -156.241818 where: bonds (distance) C4'-P energy: -25.297 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: -46.609 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -556.176360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.176360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.455247 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -156.198 Base-Backbone interact. energy: 1.129 local terms energy: -133.757163 where: bonds (distance) C4'-P energy: -21.420 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -40.992 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: 6 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -583.120655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.120655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.364047 (E_RNA) where: Base-Base interactions energy: -424.697 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.007 local terms energy: -158.660186 where: bonds (distance) C4'-P energy: -25.348 bonds (distance) P-C4' energy: -29.946 flat angles C4'-P-C4' energy: -28.744 flat angles P-C4'-P energy: -26.925 tors. eta vs tors. theta energy: -47.697 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: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -530.362123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.362123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.619993 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -143.553 Base-Backbone interact. energy: 0.100 local terms energy: -145.018399 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -37.356 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -523.672003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.672003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.924818 (E_RNA) where: Base-Base interactions energy: -387.639 where: short stacking energy: -137.851 Base-Backbone interact. energy: -0.043 local terms energy: -138.242699 where: bonds (distance) C4'-P energy: -23.774 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -21.610 tors. eta vs tors. theta energy: -37.902 Dist. restrs. and SS energy: 2.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -494.140202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.140202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.071863 (E_RNA) where: Base-Base interactions energy: -364.276 where: short stacking energy: -130.104 Base-Backbone interact. energy: -2.323 local terms energy: -132.473433 where: bonds (distance) C4'-P energy: -18.832 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -38.461 Dist. restrs. and SS energy: 4.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -498.346597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.346597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.074377 (E_RNA) where: Base-Base interactions energy: -376.310 where: short stacking energy: -140.686 Base-Backbone interact. energy: 1.976 local terms energy: -129.740358 where: bonds (distance) C4'-P energy: -29.509 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.703 flat angles P-C4'-P energy: -14.331 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -468.933503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.933503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.288596 (E_RNA) where: Base-Base interactions energy: -348.586 where: short stacking energy: -122.849 Base-Backbone interact. energy: -0.056 local terms energy: -123.646630 where: bonds (distance) C4'-P energy: -21.820 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -23.388 flat angles P-C4'-P energy: -15.029 tors. eta vs tors. theta energy: -35.639 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: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -498.351312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.351312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.098943 (E_RNA) where: Base-Base interactions energy: -377.151 where: short stacking energy: -137.257 Base-Backbone interact. energy: 1.174 local terms energy: -124.121379 where: bonds (distance) C4'-P energy: -14.586 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -12.124 tors. eta vs tors. theta energy: -40.148 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -344.470575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.470575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.952179 (E_RNA) where: Base-Base interactions energy: -253.623 where: short stacking energy: -99.307 Base-Backbone interact. energy: -0.087 local terms energy: -102.241694 where: bonds (distance) C4'-P energy: -16.742 bonds (distance) P-C4' energy: -23.979 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -26.612 Dist. restrs. and SS energy: 11.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -578.525281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.525281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.573547 (E_RNA) where: Base-Base interactions energy: -424.545 where: short stacking energy: -154.213 Base-Backbone interact. energy: -0.340 local terms energy: -153.689042 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -45.671 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -591.728032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.728032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.885382 (E_RNA) where: Base-Base interactions energy: -432.045 where: short stacking energy: -167.983 Base-Backbone interact. energy: -0.022 local terms energy: -159.818355 where: bonds (distance) C4'-P energy: -28.059 bonds (distance) P-C4' energy: -29.354 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -51.035 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: 37 Temperature: 1.000000 Total energy: -547.649007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.649007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.026981 (E_RNA) where: Base-Base interactions energy: -402.458 where: short stacking energy: -150.495 Base-Backbone interact. energy: -0.296 local terms energy: -145.272709 where: bonds (distance) C4'-P energy: -21.086 bonds (distance) P-C4' energy: -25.732 flat angles C4'-P-C4' energy: -30.060 flat angles P-C4'-P energy: -26.416 tors. eta vs tors. theta energy: -41.978 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: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -530.231913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.231913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.591687 (E_RNA) where: Base-Base interactions energy: -391.347 where: short stacking energy: -143.809 Base-Backbone interact. energy: -0.074 local terms energy: -140.171360 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -29.119 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -535.679863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.679863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.350902 (E_RNA) where: Base-Base interactions energy: -394.568 where: short stacking energy: -141.135 Base-Backbone interact. energy: -0.239 local terms energy: -141.543477 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -30.766 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -36.981 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: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -499.568851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.568851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.511282 (E_RNA) where: Base-Base interactions energy: -367.942 where: short stacking energy: -129.411 Base-Backbone interact. energy: -0.164 local terms energy: -133.404851 where: bonds (distance) C4'-P energy: -24.344 bonds (distance) P-C4' energy: -26.175 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -37.585 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -467.940876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.940876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.210675 (E_RNA) where: Base-Base interactions energy: -342.047 where: short stacking energy: -123.139 Base-Backbone interact. energy: 2.180 local terms energy: -135.344037 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -31.189 Dist. restrs. and SS energy: 7.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -497.385557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.385557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.179304 (E_RNA) where: Base-Base interactions energy: -365.312 where: short stacking energy: -131.958 Base-Backbone interact. energy: 1.541 local terms energy: -134.408061 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: -37.911 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: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -480.561343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.561343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.163933 (E_RNA) where: Base-Base interactions energy: -360.198 where: short stacking energy: -136.533 Base-Backbone interact. energy: 2.559 local terms energy: -127.869276 where: bonds (distance) C4'-P energy: -24.474 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -21.176 flat angles P-C4'-P energy: -19.023 tors. eta vs tors. theta energy: -38.631 Dist. restrs. and SS energy: 4.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.344 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -367.739752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.739752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.620410 (E_RNA) where: Base-Base interactions energy: -262.162 where: short stacking energy: -82.079 Base-Backbone interact. energy: -0.325 local terms energy: -111.133768 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -27.700 flat angles C4'-P-C4' energy: -19.824 flat angles P-C4'-P energy: -12.500 tors. eta vs tors. theta energy: -25.154 Dist. restrs. and SS energy: 5.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -599.562812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.562812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.852606 (E_RNA) where: Base-Base interactions energy: -433.225 where: short stacking energy: -171.340 Base-Backbone interact. energy: -0.041 local terms energy: -166.586071 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -31.486 flat angles P-C4'-P energy: -23.342 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -574.999775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.999775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.232094 (E_RNA) where: Base-Base interactions energy: -421.423 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.438 local terms energy: -153.371345 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -29.885 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -43.729 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -543.642301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.642301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.258270 (E_RNA) where: Base-Base interactions energy: -403.588 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.021 local terms energy: -141.222222 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -18.816 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 0.616 (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: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -536.770649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.770649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.730039 (E_RNA) where: Base-Base interactions energy: -398.218 where: short stacking energy: -154.280 Base-Backbone interact. energy: -0.080 local terms energy: -143.432377 where: bonds (distance) C4'-P energy: -24.392 bonds (distance) P-C4' energy: -29.041 flat angles C4'-P-C4' energy: -29.284 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 4.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -521.472442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.472442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.429375 (E_RNA) where: Base-Base interactions energy: -381.267 where: short stacking energy: -138.363 Base-Backbone interact. energy: -0.999 local terms energy: -140.163274 where: bonds (distance) C4'-P energy: -30.623 bonds (distance) P-C4' energy: -22.274 flat angles C4'-P-C4' energy: -28.667 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -39.679 Dist. restrs. and SS energy: 0.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -474.818112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.818112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.838368 (E_RNA) where: Base-Base interactions energy: -348.978 where: short stacking energy: -120.127 Base-Backbone interact. energy: -0.594 local terms energy: -130.781965 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -26.630 flat angles C4'-P-C4' energy: -26.284 flat angles P-C4'-P energy: -19.951 tors. eta vs tors. theta energy: -34.630 Dist. restrs. and SS energy: 5.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -511.899853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.899853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.715677 (E_RNA) where: Base-Base interactions energy: -382.816 where: short stacking energy: -142.320 Base-Backbone interact. energy: 1.167 local terms energy: -131.066064 where: bonds (distance) C4'-P energy: -24.081 bonds (distance) P-C4' energy: -22.177 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -15.958 tors. eta vs tors. theta energy: -40.305 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -476.712010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.712010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.944925 (E_RNA) where: Base-Base interactions energy: -349.988 where: short stacking energy: -132.125 Base-Backbone interact. energy: -0.530 local terms energy: -133.427386 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -22.051 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -35.608 Dist. restrs. and SS energy: 7.233 (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: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -489.010520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.010520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.868497 (E_RNA) where: Base-Base interactions energy: -367.019 where: short stacking energy: -140.400 Base-Backbone interact. energy: -0.111 local terms energy: -124.702843 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -18.692 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.964 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -364.084142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.084142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.461310 (E_RNA) where: Base-Base interactions energy: -276.738 where: short stacking energy: -107.111 Base-Backbone interact. energy: 2.590 local terms energy: -100.313417 where: bonds (distance) C4'-P energy: -15.156 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -23.550 flat angles P-C4'-P energy: -11.182 tors. eta vs tors. theta energy: -28.569 Dist. restrs. and SS energy: 10.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -596.152126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.152126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.579401 (E_RNA) where: Base-Base interactions energy: -432.075 where: short stacking energy: -165.978 Base-Backbone interact. energy: -0.001 local terms energy: -164.503439 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -31.004 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -50.291 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: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -576.141612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.141612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.475143 (E_RNA) where: Base-Base interactions energy: -423.776 where: short stacking energy: -163.059 Base-Backbone interact. energy: -0.354 local terms energy: -152.344475 where: bonds (distance) C4'-P energy: -21.807 bonds (distance) P-C4' energy: -30.711 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -44.028 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -549.891963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.891963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.137899 (E_RNA) where: Base-Base interactions energy: -403.378 where: short stacking energy: -154.294 Base-Backbone interact. energy: -0.089 local terms energy: -147.008955 where: bonds (distance) C4'-P energy: -28.431 bonds (distance) P-C4' energy: -29.763 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -20.957 tors. eta vs tors. theta energy: -42.289 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -521.632338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.632338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.489321 (E_RNA) where: Base-Base interactions energy: -381.770 where: short stacking energy: -135.392 Base-Backbone interact. energy: -0.244 local terms energy: -142.475746 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -32.335 flat angles C4'-P-C4' energy: -22.276 flat angles P-C4'-P energy: -26.130 tors. eta vs tors. theta energy: -39.450 Dist. restrs. and SS energy: 2.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -539.869022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.869022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.585613 (E_RNA) where: Base-Base interactions energy: -401.748 where: short stacking energy: -147.522 Base-Backbone interact. energy: 1.450 local terms energy: -141.287622 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -35.408 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -38.858 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -508.853761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.853761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.162166 (E_RNA) where: Base-Base interactions energy: -390.173 where: short stacking energy: -146.246 Base-Backbone interact. energy: 8.376 local terms energy: -128.364684 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -25.467 flat angles C4'-P-C4' energy: -22.361 flat angles P-C4'-P energy: -15.859 tors. eta vs tors. theta energy: -40.253 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -473.133891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.133891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.742505 (E_RNA) where: Base-Base interactions energy: -345.497 where: short stacking energy: -127.383 Base-Backbone interact. energy: -0.165 local terms energy: -134.079766 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -35.612 Dist. restrs. and SS energy: 6.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -498.397775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.397775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.198785 (E_RNA) where: Base-Base interactions energy: -381.182 where: short stacking energy: -139.420 Base-Backbone interact. energy: -0.470 local terms energy: -122.305421 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -21.375 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 4.801 (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: 5 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -467.598401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.598401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.677773 (E_RNA) where: Base-Base interactions energy: -356.293 where: short stacking energy: -129.340 Base-Backbone interact. energy: -0.838 local terms energy: -118.546861 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -22.087 flat angles C4'-P-C4' energy: -18.798 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 8.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -372.537374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.537374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.860883 (E_RNA) where: Base-Base interactions energy: -285.102 where: short stacking energy: -101.247 Base-Backbone interact. energy: -0.449 local terms energy: -93.309566 where: bonds (distance) C4'-P energy: -16.067 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -18.397 flat angles P-C4'-P energy: -9.451 tors. eta vs tors. theta energy: -27.771 Dist. restrs. and SS energy: 6.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -602.634049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.634049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.814074 (E_RNA) where: Base-Base interactions energy: -445.597 where: short stacking energy: -171.669 Base-Backbone interact. energy: 0.110 local terms energy: -157.327777 where: bonds (distance) C4'-P energy: -28.524 bonds (distance) P-C4' energy: -23.902 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -49.967 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: 10 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -581.746496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.746496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.149622 (E_RNA) where: Base-Base interactions energy: -419.582 where: short stacking energy: -158.848 Base-Backbone interact. energy: -0.788 local terms energy: -161.778735 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -32.102 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -535.865460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.865460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.645341 (E_RNA) where: Base-Base interactions energy: -389.824 where: short stacking energy: -137.659 Base-Backbone interact. energy: 1.970 local terms energy: -148.791965 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -33.531 flat angles C4'-P-C4' energy: -30.991 flat angles P-C4'-P energy: -20.304 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -549.139794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.139794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.548020 (E_RNA) where: Base-Base interactions energy: -402.798 where: short stacking energy: -150.425 Base-Backbone interact. energy: -0.006 local terms energy: -146.744106 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -34.406 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: -41.091 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: 5, replica: 2 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -506.584296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.584296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.817763 (E_RNA) where: Base-Base interactions energy: -366.850 where: short stacking energy: -130.090 Base-Backbone interact. energy: -0.594 local terms energy: -139.374018 where: bonds (distance) C4'-P energy: -23.621 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -21.055 tors. eta vs tors. theta energy: -37.131 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -528.124605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.124605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.889513 (E_RNA) where: Base-Base interactions energy: -393.902 where: short stacking energy: -149.793 Base-Backbone interact. energy: -0.594 local terms energy: -134.393964 where: bonds (distance) C4'-P energy: -17.694 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -496.456256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.456256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.055001 (E_RNA) where: Base-Base interactions energy: -374.491 where: short stacking energy: -139.048 Base-Backbone interact. energy: -0.862 local terms energy: -123.702347 where: bonds (distance) C4'-P energy: -14.361 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -23.686 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -38.447 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -492.810522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.810522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.099001 (E_RNA) where: Base-Base interactions energy: -365.602 where: short stacking energy: -139.602 Base-Backbone interact. energy: -0.029 local terms energy: -130.467787 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -17.333 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -38.796 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -463.962820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.962820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.034832 (E_RNA) where: Base-Base interactions energy: -348.173 where: short stacking energy: -133.287 Base-Backbone interact. energy: -0.171 local terms energy: -119.690933 where: bonds (distance) C4'-P energy: -16.443 bonds (distance) P-C4' energy: -32.125 flat angles C4'-P-C4' energy: -19.603 flat angles P-C4'-P energy: -12.936 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 4.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -378.163152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.163152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.655969 (E_RNA) where: Base-Base interactions energy: -280.132 where: short stacking energy: -99.758 Base-Backbone interact. energy: 1.034 local terms energy: -108.558851 where: bonds (distance) C4'-P energy: -21.646 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -19.571 flat angles P-C4'-P energy: -14.364 tors. eta vs tors. theta energy: -25.956 Dist. restrs. and SS energy: 9.493 (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: 6 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -605.231151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.231151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.212674 (E_RNA) where: Base-Base interactions energy: -427.970 where: short stacking energy: -171.424 Base-Backbone interact. energy: -0.002 local terms energy: -178.241581 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -34.310 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -51.992 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: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -569.404522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.404522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.252689 (E_RNA) where: Base-Base interactions energy: -411.457 where: short stacking energy: -159.769 Base-Backbone interact. energy: -0.945 local terms energy: -160.315608 where: bonds (distance) C4'-P energy: -25.923 bonds (distance) P-C4' energy: -30.218 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.072 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.465 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -532.314432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.314432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.315004 (E_RNA) where: Base-Base interactions energy: -392.333 where: short stacking energy: -147.639 Base-Backbone interact. energy: 0.561 local terms energy: -143.543052 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -30.602 flat angles C4'-P-C4' energy: -27.916 flat angles P-C4'-P energy: -18.368 tors. eta vs tors. theta energy: -42.919 Dist. restrs. and SS energy: 3.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -511.148932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.148932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.855128 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -140.400 Base-Backbone interact. energy: 1.438 local terms energy: -129.674840 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -32.321 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -36.589 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: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -537.655699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.655699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.423561 (E_RNA) where: Base-Base interactions energy: -396.789 where: short stacking energy: -148.718 Base-Backbone interact. energy: 0.636 local terms energy: -142.270399 where: bonds (distance) C4'-P energy: -20.314 bonds (distance) P-C4' energy: -30.542 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -41.418 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -511.487866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.487866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.572062 (E_RNA) where: Base-Base interactions energy: -388.150 where: short stacking energy: -143.343 Base-Backbone interact. energy: -0.450 local terms energy: -126.972450 where: bonds (distance) C4'-P energy: -15.075 bonds (distance) P-C4' energy: -25.185 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -41.331 Dist. restrs. and SS energy: 4.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -497.718989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.718989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.685974 (E_RNA) where: Base-Base interactions energy: -359.242 where: short stacking energy: -135.649 Base-Backbone interact. energy: -0.290 local terms energy: -140.153981 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -24.588 flat angles P-C4'-P energy: -19.728 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -467.985993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.985993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.314991 (E_RNA) where: Base-Base interactions energy: -355.977 where: short stacking energy: -130.398 Base-Backbone interact. energy: 1.457 local terms energy: -118.795282 where: bonds (distance) C4'-P energy: -18.146 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -18.385 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -36.975 Dist. restrs. and SS energy: 5.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -485.723455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.723455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.412791 (E_RNA) where: Base-Base interactions energy: -356.291 where: short stacking energy: -140.088 Base-Backbone interact. energy: 0.327 local terms energy: -132.448726 where: bonds (distance) C4'-P energy: -23.843 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 2.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -363.407360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.407360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.932028 (E_RNA) where: Base-Base interactions energy: -270.704 where: short stacking energy: -108.865 Base-Backbone interact. energy: -0.210 local terms energy: -100.017437 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -26.632 flat angles C4'-P-C4' energy: -20.436 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -21.409 Dist. restrs. and SS energy: 7.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -600.145451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.145451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.233405 (E_RNA) where: Base-Base interactions energy: -432.572 where: short stacking energy: -169.252 Base-Backbone interact. energy: -0.122 local terms energy: -167.539647 where: bonds (distance) C4'-P energy: -31.261 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -50.280 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: 42 Temperature: 0.950000 Total energy: -578.794007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.794007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.168446 (E_RNA) where: Base-Base interactions energy: -428.753 where: short stacking energy: -165.054 Base-Backbone interact. energy: -0.194 local terms energy: -150.328038 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -44.126 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.107 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -528.369189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.369189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.027795 (E_RNA) where: Base-Base interactions energy: -393.260 where: short stacking energy: -147.126 Base-Backbone interact. energy: -1.206 local terms energy: -134.561953 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -25.116 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -519.686404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.686404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.390465 (E_RNA) where: Base-Base interactions energy: -378.447 where: short stacking energy: -134.818 Base-Backbone interact. energy: 2.016 local terms energy: -144.958859 where: bonds (distance) C4'-P energy: -27.871 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -38.594 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -540.432789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.432789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.817967 (E_RNA) where: Base-Base interactions energy: -398.607 where: short stacking energy: -148.756 Base-Backbone interact. energy: -0.177 local terms energy: -142.033771 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -30.279 flat angles C4'-P-C4' energy: -25.111 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -44.008 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -523.967039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.967039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.426930 (E_RNA) where: Base-Base interactions energy: -381.917 where: short stacking energy: -138.203 Base-Backbone interact. energy: -0.422 local terms energy: -143.021285 where: bonds (distance) C4'-P energy: -26.023 bonds (distance) P-C4' energy: -26.368 flat angles C4'-P-C4' energy: -26.907 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -41.943 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -481.220252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.220252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.801021 (E_RNA) where: Base-Base interactions energy: -355.791 where: short stacking energy: -129.167 Base-Backbone interact. energy: -1.609 local terms energy: -126.401432 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.319 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -12.103 tors. eta vs tors. theta energy: -38.056 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -491.789420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.789420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.847485 (E_RNA) where: Base-Base interactions energy: -363.670 where: short stacking energy: -134.678 Base-Backbone interact. energy: -0.604 local terms energy: -131.573059 where: bonds (distance) C4'-P energy: -24.261 bonds (distance) P-C4' energy: -16.227 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 4.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -476.673389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.673389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.148188 (E_RNA) where: Base-Base interactions energy: -352.256 where: short stacking energy: -134.896 Base-Backbone interact. energy: 0.491 local terms energy: -129.383343 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -22.071 flat angles C4'-P-C4' energy: -23.573 flat angles P-C4'-P energy: -21.835 tors. eta vs tors. theta energy: -37.287 Dist. restrs. and SS energy: 4.475 (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: 42 Temperature: 1.350000 Total energy: -399.807373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.807373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.487999 (E_RNA) where: Base-Base interactions energy: -297.587 where: short stacking energy: -110.717 Base-Backbone interact. energy: 0.621 local terms energy: -109.522561 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -22.995 flat angles C4'-P-C4' energy: -20.791 flat angles P-C4'-P energy: -13.575 tors. eta vs tors. theta energy: -29.846 Dist. restrs. and SS energy: 6.681 (S_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: 43 Temperature: 0.900000 Total energy: -598.966398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.966398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.167408 (E_RNA) where: Base-Base interactions energy: -429.399 where: short stacking energy: -169.841 Base-Backbone interact. energy: -0.122 local terms energy: -169.646314 where: bonds (distance) C4'-P energy: -30.410 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -51.730 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -577.411872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.411872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.817340 (E_RNA) where: Base-Base interactions energy: -423.112 where: short stacking energy: -155.849 Base-Backbone interact. energy: -0.211 local terms energy: -155.171989 where: bonds (distance) C4'-P energy: -25.074 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -26.142 tors. eta vs tors. theta energy: -43.910 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.679 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -534.587022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.587022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.306556 (E_RNA) where: Base-Base interactions energy: -400.961 where: short stacking energy: -155.845 Base-Backbone interact. energy: -1.376 local terms energy: -132.969838 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -20.387 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -559.353526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.353526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.905353 (E_RNA) where: Base-Base interactions energy: -410.003 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.303 local terms energy: -149.599329 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -25.503 flat angles P-C4'-P energy: -26.390 tors. eta vs tors. theta energy: -43.203 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -522.082421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.082421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.785771 (E_RNA) where: Base-Base interactions energy: -378.840 where: short stacking energy: -141.973 Base-Backbone interact. energy: -0.085 local terms energy: -144.861158 where: bonds (distance) C4'-P energy: -29.578 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -31.319 flat angles P-C4'-P energy: -17.874 tors. eta vs tors. theta energy: -38.682 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -525.750961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.750961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.889191 (E_RNA) where: Base-Base interactions energy: -391.425 where: short stacking energy: -137.073 Base-Backbone interact. energy: -0.244 local terms energy: -136.395614 where: bonds (distance) C4'-P energy: -29.278 bonds (distance) P-C4' energy: -19.898 flat angles C4'-P-C4' energy: -25.782 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -40.953 Dist. restrs. and SS energy: 1.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -481.456780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.456780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.236311 (E_RNA) where: Base-Base interactions energy: -368.853 where: short stacking energy: -138.424 Base-Backbone interact. energy: -1.695 local terms energy: -118.688393 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -11.135 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -38.502 Dist. restrs. and SS energy: 7.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -488.737134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.737134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.110456 (E_RNA) where: Base-Base interactions energy: -362.126 where: short stacking energy: -130.696 Base-Backbone interact. energy: 1.424 local terms energy: -132.598938 where: bonds (distance) C4'-P energy: -24.142 bonds (distance) P-C4' energy: -30.244 flat angles C4'-P-C4' energy: -24.118 flat angles P-C4'-P energy: -15.746 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 3.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.190 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -475.676045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.676045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.550606 (E_RNA) where: Base-Base interactions energy: -340.695 where: short stacking energy: -126.391 Base-Backbone interact. energy: -0.574 local terms energy: -143.282531 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -32.733 flat angles P-C4'-P energy: -17.682 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 8.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -410.320055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.320055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.307385 (E_RNA) where: Base-Base interactions energy: -296.495 where: short stacking energy: -100.040 Base-Backbone interact. energy: 1.993 local terms energy: -120.804910 where: bonds (distance) C4'-P energy: -24.705 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -26.260 flat angles P-C4'-P energy: -13.455 tors. eta vs tors. theta energy: -28.909 Dist. restrs. and SS energy: 4.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -604.158607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.158607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.350977 (E_RNA) where: Base-Base interactions energy: -431.171 where: short stacking energy: -167.249 Base-Backbone interact. energy: -0.001 local terms energy: -173.179355 where: bonds (distance) C4'-P energy: -31.104 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -52.631 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -575.334885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.334885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.506865 (E_RNA) where: Base-Base interactions energy: -423.330 where: short stacking energy: -160.120 Base-Backbone interact. energy: -0.182 local terms energy: -151.995506 where: bonds (distance) C4'-P energy: -25.737 bonds (distance) P-C4' energy: -22.422 flat angles C4'-P-C4' energy: -34.975 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -45.616 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -558.348380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.348380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.721005 (E_RNA) where: Base-Base interactions energy: -406.335 where: short stacking energy: -153.571 Base-Backbone interact. energy: -0.042 local terms energy: -152.343471 where: bonds (distance) C4'-P energy: -23.644 bonds (distance) P-C4' energy: -33.098 flat angles C4'-P-C4' energy: -31.177 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -41.534 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: 2 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -524.012095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.012095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.295907 (E_RNA) where: Base-Base interactions energy: -386.859 where: short stacking energy: -148.141 Base-Backbone interact. energy: 0.133 local terms energy: -137.569502 where: bonds (distance) C4'-P energy: -26.549 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -38.869 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: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -535.494991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.494991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.021708 (E_RNA) where: Base-Base interactions energy: -402.318 where: short stacking energy: -149.365 Base-Backbone interact. energy: -0.276 local terms energy: -134.533996 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -24.359 flat angles P-C4'-P energy: -17.280 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -506.888694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.888694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.280256 (E_RNA) where: Base-Base interactions energy: -378.742 where: short stacking energy: -146.861 Base-Backbone interact. energy: -0.151 local terms energy: -131.387197 where: bonds (distance) C4'-P energy: -25.772 bonds (distance) P-C4' energy: -31.371 flat angles C4'-P-C4' energy: -19.246 flat angles P-C4'-P energy: -16.434 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 3.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -494.474793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.474793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.259779 (E_RNA) where: Base-Base interactions energy: -364.284 where: short stacking energy: -132.766 Base-Backbone interact. energy: 0.849 local terms energy: -134.143860 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -18.965 flat angles C4'-P-C4' energy: -28.911 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.319 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -485.867589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.867589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.993722 (E_RNA) where: Base-Base interactions energy: -368.324 where: short stacking energy: -128.548 Base-Backbone interact. energy: -1.331 local terms energy: -118.338742 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -22.575 flat angles C4'-P-C4' energy: -22.666 flat angles P-C4'-P energy: -15.344 tors. eta vs tors. theta energy: -36.576 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -483.582276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.582276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.323551 (E_RNA) where: Base-Base interactions energy: -363.167 where: short stacking energy: -132.859 Base-Backbone interact. energy: 1.608 local terms energy: -123.764331 where: bonds (distance) C4'-P energy: -17.118 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -18.132 tors. eta vs tors. theta energy: -37.246 Dist. restrs. and SS energy: 1.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -411.968800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.968800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.453929 (E_RNA) where: Base-Base interactions energy: -289.567 where: short stacking energy: -108.050 Base-Backbone interact. energy: 0.149 local terms energy: -127.036544 where: bonds (distance) C4'-P energy: -21.220 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -24.915 tors. eta vs tors. theta energy: -32.827 Dist. restrs. and SS energy: 4.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -598.641393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.641393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.938277 (E_RNA) where: Base-Base interactions energy: -433.714 where: short stacking energy: -168.335 Base-Backbone interact. energy: -0.123 local terms energy: -165.101542 where: bonds (distance) C4'-P energy: -29.429 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -50.810 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: 1 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -565.015492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.015492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.484667 (E_RNA) where: Base-Base interactions energy: -413.539 where: short stacking energy: -155.751 Base-Backbone interact. energy: 1.988 local terms energy: -153.933925 where: bonds (distance) C4'-P energy: -27.723 bonds (distance) P-C4' energy: -30.126 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -570.147561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.497264 (E_RNA) where: Base-Base interactions energy: -415.418 where: short stacking energy: -164.433 Base-Backbone interact. energy: -0.625 local terms energy: -154.453975 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.560 flat angles C4'-P-C4' energy: -32.074 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -44.030 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -538.396183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.396183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.861690 (E_RNA) where: Base-Base interactions energy: -403.367 where: short stacking energy: -144.851 Base-Backbone interact. energy: 1.820 local terms energy: -139.935305 where: bonds (distance) C4'-P energy: -18.059 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -32.531 flat angles P-C4'-P energy: -20.907 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.620 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -499.809827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.809827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.417106 (E_RNA) where: Base-Base interactions energy: -369.618 where: short stacking energy: -131.982 Base-Backbone interact. energy: -0.814 local terms energy: -129.985350 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -21.543 flat angles C4'-P-C4' energy: -24.969 flat angles P-C4'-P energy: -21.227 tors. eta vs tors. theta energy: -39.304 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -496.708658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.708658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.810262 (E_RNA) where: Base-Base interactions energy: -363.567 where: short stacking energy: -130.063 Base-Backbone interact. energy: 0.226 local terms energy: -135.061430 where: bonds (distance) C4'-P energy: -18.584 bonds (distance) P-C4' energy: -26.981 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -501.578657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.578657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.816958 (E_RNA) where: Base-Base interactions energy: -359.261 where: short stacking energy: -137.323 Base-Backbone interact. energy: -0.577 local terms energy: -145.978845 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -28.025 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -39.546 Dist. restrs. and SS energy: 4.238 (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: 4 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -500.667302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.667302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.575071 (E_RNA) where: Base-Base interactions energy: -370.009 where: short stacking energy: -138.236 Base-Backbone interact. energy: -0.069 local terms energy: -131.497028 where: bonds (distance) C4'-P energy: -25.719 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -29.357 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -37.979 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: 9, replica: 5 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -468.417978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.417978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.224680 (E_RNA) where: Base-Base interactions energy: -344.110 where: short stacking energy: -130.015 Base-Backbone interact. energy: -1.106 local terms energy: -129.008689 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -19.250 flat angles C4'-P-C4' energy: -25.094 flat angles P-C4'-P energy: -19.875 tors. eta vs tors. theta energy: -37.061 Dist. restrs. and SS energy: 5.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -419.660916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.660916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.406914 (E_RNA) where: Base-Base interactions energy: -314.363 where: short stacking energy: -114.700 Base-Backbone interact. energy: -0.832 local terms energy: -111.211607 where: bonds (distance) C4'-P energy: -19.633 bonds (distance) P-C4' energy: -23.254 flat angles C4'-P-C4' energy: -17.669 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -29.838 Dist. restrs. and SS energy: 6.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -576.437889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.437889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.062047 (E_RNA) where: Base-Base interactions energy: -422.522 where: short stacking energy: -163.275 Base-Backbone interact. energy: -0.098 local terms energy: -154.441642 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -33.550 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: -44.604 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: 2, replica: 6 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -588.889562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.889562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.085478 (E_RNA) where: Base-Base interactions energy: -426.606 where: short stacking energy: -164.433 Base-Backbone interact. energy: 0.610 local terms energy: -163.089765 where: bonds (distance) C4'-P energy: -30.712 bonds (distance) P-C4' energy: -28.298 flat angles C4'-P-C4' energy: -27.067 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -48.953 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: 10 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -577.204172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.204172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.405835 (E_RNA) where: Base-Base interactions energy: -417.683 where: short stacking energy: -156.017 Base-Backbone interact. energy: -0.536 local terms energy: -159.186607 where: bonds (distance) C4'-P energy: -31.476 bonds (distance) P-C4' energy: -28.568 flat angles C4'-P-C4' energy: -30.427 flat angles P-C4'-P energy: -22.759 tors. eta vs tors. theta energy: -45.957 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: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -536.246515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.246515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.268289 (E_RNA) where: Base-Base interactions energy: -407.524 where: short stacking energy: -146.737 Base-Backbone interact. energy: 0.836 local terms energy: -130.580937 where: bonds (distance) C4'-P energy: -15.165 bonds (distance) P-C4' energy: -25.547 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -513.612534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.612534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.849055 (E_RNA) where: Base-Base interactions energy: -387.587 where: short stacking energy: -146.836 Base-Backbone interact. energy: 1.874 local terms energy: -129.136237 where: bonds (distance) C4'-P energy: -16.528 bonds (distance) P-C4' energy: -21.424 flat angles C4'-P-C4' energy: -28.752 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -38.743 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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -515.070058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.070058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.930180 (E_RNA) where: Base-Base interactions energy: -374.767 where: short stacking energy: -137.980 Base-Backbone interact. energy: -1.260 local terms energy: -139.903179 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -37.701 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -513.628072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.628072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.928018 (E_RNA) where: Base-Base interactions energy: -369.821 where: short stacking energy: -139.667 Base-Backbone interact. energy: -0.396 local terms energy: -145.710622 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -27.206 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -502.912146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.912146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.227490 (E_RNA) where: Base-Base interactions energy: -369.524 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.844 local terms energy: -134.859458 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -25.879 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -469.881944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.881944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.275509 (E_RNA) where: Base-Base interactions energy: -339.337 where: short stacking energy: -123.344 Base-Backbone interact. energy: -1.431 local terms energy: -139.506804 where: bonds (distance) C4'-P energy: -30.218 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -17.861 tors. eta vs tors. theta energy: -36.139 Dist. restrs. and SS energy: 10.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -415.407639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.407639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.105055 (E_RNA) where: Base-Base interactions energy: -312.925 where: short stacking energy: -110.458 Base-Backbone interact. energy: 2.146 local terms energy: -113.710196 where: bonds (distance) C4'-P energy: -24.571 bonds (distance) P-C4' energy: -24.124 flat angles C4'-P-C4' energy: -16.881 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -32.202 Dist. restrs. and SS energy: 8.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.384 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -576.648409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.648409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.295301 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -158.197 Base-Backbone interact. energy: -0.304 local terms energy: -157.092860 where: bonds (distance) C4'-P energy: -25.336 bonds (distance) P-C4' energy: -31.991 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -23.395 tors. eta vs tors. theta energy: -44.279 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -599.052457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.052457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.162292 (E_RNA) where: Base-Base interactions energy: -433.081 where: short stacking energy: -164.863 Base-Backbone interact. energy: -0.000 local terms energy: -166.080843 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -25.142 tors. eta vs tors. theta energy: -50.500 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: 10 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -568.944011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.944011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.777113 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -158.198 Base-Backbone interact. energy: -0.350 local terms energy: -155.118128 where: bonds (distance) C4'-P energy: -28.669 bonds (distance) P-C4' energy: -24.236 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -44.426 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.518 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -522.855244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.855244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.024359 (E_RNA) where: Base-Base interactions energy: -390.871 where: short stacking energy: -150.880 Base-Backbone interact. energy: 1.806 local terms energy: -134.959243 where: bonds (distance) C4'-P energy: -21.448 bonds (distance) P-C4' energy: -27.739 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -38.017 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -541.393125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.393125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480357 (E_RNA) where: Base-Base interactions energy: -408.680 where: short stacking energy: -147.896 Base-Backbone interact. energy: 1.035 local terms energy: -135.563997 where: bonds (distance) C4'-P energy: -25.393 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -14.815 tors. eta vs tors. theta energy: -40.369 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -514.409613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.409613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.989252 (E_RNA) where: Base-Base interactions energy: -381.500 where: short stacking energy: -142.977 Base-Backbone interact. energy: 0.601 local terms energy: -135.090733 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -19.893 tors. eta vs tors. theta energy: -38.721 Dist. restrs. and SS energy: 1.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -491.500550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.500550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.257729 (E_RNA) where: Base-Base interactions energy: -364.960 where: short stacking energy: -139.588 Base-Backbone interact. energy: 1.367 local terms energy: -133.664823 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -26.054 flat angles C4'-P-C4' energy: -30.124 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -35.034 Dist. restrs. and SS energy: 5.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -456.129843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.129843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.281216 (E_RNA) where: Base-Base interactions energy: -343.413 where: short stacking energy: -133.056 Base-Backbone interact. energy: -1.008 local terms energy: -113.859923 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -24.856 flat angles P-C4'-P energy: -16.473 tors. eta vs tors. theta energy: -31.179 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -491.477256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.477256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.719161 (E_RNA) where: Base-Base interactions energy: -359.799 where: short stacking energy: -131.402 Base-Backbone interact. energy: -0.205 local terms energy: -134.715221 where: bonds (distance) C4'-P energy: -31.465 bonds (distance) P-C4' energy: -21.314 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 3.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -414.193701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.193701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.216267 (E_RNA) where: Base-Base interactions energy: -317.813 where: short stacking energy: -116.463 Base-Backbone interact. energy: -0.216 local terms energy: -98.186689 where: bonds (distance) C4'-P energy: -18.426 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -22.564 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -25.187 Dist. restrs. and SS energy: 2.023 (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: 6 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -598.164876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.164876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.514738 (E_RNA) where: Base-Base interactions energy: -433.205 where: short stacking energy: -164.719 Base-Backbone interact. energy: -1.150 local terms energy: -164.159583 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -29.170 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -49.909 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: 48 Temperature: 0.950000 Total energy: -563.718120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.242018 (E_RNA) where: Base-Base interactions energy: -412.593 where: short stacking energy: -152.932 Base-Backbone interact. energy: 0.669 local terms energy: -152.318493 where: bonds (distance) C4'-P energy: -25.332 bonds (distance) P-C4' energy: -26.031 flat angles C4'-P-C4' energy: -36.422 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -43.434 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: 3, replica: 8 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -526.342759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.342759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.224489 (E_RNA) where: Base-Base interactions energy: -387.698 where: short stacking energy: -139.339 Base-Backbone interact. energy: -0.473 local terms energy: -140.580664 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -22.115 flat angles C4'-P-C4' energy: -28.906 flat angles P-C4'-P energy: -23.755 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 1.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.528 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -560.635965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.635965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.777793 (E_RNA) where: Base-Base interactions energy: -418.105 where: short stacking energy: -151.185 Base-Backbone interact. energy: -0.729 local terms energy: -142.529800 where: bonds (distance) C4'-P energy: -21.613 bonds (distance) P-C4' energy: -25.967 flat angles C4'-P-C4' energy: -26.390 flat angles P-C4'-P energy: -22.138 tors. eta vs tors. theta energy: -46.421 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -533.552908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.552908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.319582 (E_RNA) where: Base-Base interactions energy: -397.068 where: short stacking energy: -143.918 Base-Backbone interact. energy: -0.207 local terms energy: -138.866683 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -513.403221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.403221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.896737 (E_RNA) where: Base-Base interactions energy: -377.459 where: short stacking energy: -137.538 Base-Backbone interact. energy: 2.416 local terms energy: -138.853748 where: bonds (distance) C4'-P energy: -25.069 bonds (distance) P-C4' energy: -22.120 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -23.126 tors. eta vs tors. theta energy: -37.364 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: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -498.702332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.702332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.219740 (E_RNA) where: Base-Base interactions energy: -376.977 where: short stacking energy: -133.683 Base-Backbone interact. energy: 2.623 local terms energy: -124.866121 where: bonds (distance) C4'-P energy: -14.543 bonds (distance) P-C4' energy: -25.354 flat angles C4'-P-C4' energy: -25.356 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -36.721 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: 5 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -468.466252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.466252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.388293 (E_RNA) where: Base-Base interactions energy: -355.869 where: short stacking energy: -125.311 Base-Backbone interact. energy: -1.723 local terms energy: -116.796278 where: bonds (distance) C4'-P energy: -18.728 bonds (distance) P-C4' energy: -28.954 flat angles C4'-P-C4' energy: -20.328 flat angles P-C4'-P energy: -12.453 tors. eta vs tors. theta energy: -36.332 Dist. restrs. and SS energy: 5.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -496.980654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.980654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.151065 (E_RNA) where: Base-Base interactions energy: -369.922 where: short stacking energy: -138.530 Base-Backbone interact. energy: -0.113 local terms energy: -128.116133 where: bonds (distance) C4'-P energy: -14.782 bonds (distance) P-C4' energy: -22.744 flat angles C4'-P-C4' energy: -25.716 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -38.953 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -418.402472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.402472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.805398 (E_RNA) where: Base-Base interactions energy: -317.038 where: short stacking energy: -118.261 Base-Backbone interact. energy: 3.413 local terms energy: -110.180421 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -21.793 flat angles C4'-P-C4' energy: -12.966 flat angles P-C4'-P energy: -16.691 tors. eta vs tors. theta energy: -32.114 Dist. restrs. and SS energy: 5.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -605.838339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.838339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.161931 (E_RNA) where: Base-Base interactions energy: -435.571 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.122 local terms energy: -170.468648 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -51.835 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -578.375729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.375729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.729012 (E_RNA) where: Base-Base interactions energy: -416.039 where: short stacking energy: -155.125 Base-Backbone interact. energy: -0.106 local terms energy: -162.584892 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -30.451 flat angles C4'-P-C4' energy: -36.409 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -41.412 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: 8 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -531.621453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.621453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.000072 (E_RNA) where: Base-Base interactions energy: -379.976 where: short stacking energy: -134.657 Base-Backbone interact. energy: -1.133 local terms energy: -150.890977 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -31.071 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -16.535 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -556.198146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.198146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.540131 (E_RNA) where: Base-Base interactions energy: -413.067 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.372 local terms energy: -144.202752 where: bonds (distance) C4'-P energy: -23.727 bonds (distance) P-C4' energy: -27.401 flat angles C4'-P-C4' energy: -31.209 flat angles P-C4'-P energy: -15.405 tors. eta vs tors. theta energy: -46.461 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.101 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -529.727132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.727132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.590614 (E_RNA) where: Base-Base interactions energy: -387.082 where: short stacking energy: -134.770 Base-Backbone interact. energy: -0.375 local terms energy: -143.729623 where: bonds (distance) C4'-P energy: -28.132 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.595 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -529.744122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.744122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.849929 (E_RNA) where: Base-Base interactions energy: -378.688 where: short stacking energy: -138.175 Base-Backbone interact. energy: 2.103 local terms energy: -154.265130 where: bonds (distance) C4'-P energy: -30.962 bonds (distance) P-C4' energy: -25.694 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -41.264 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -474.844606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.844606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.418721 (E_RNA) where: Base-Base interactions energy: -348.499 where: short stacking energy: -128.181 Base-Backbone interact. energy: -0.550 local terms energy: -129.369484 where: bonds (distance) C4'-P energy: -22.636 bonds (distance) P-C4' energy: -20.065 flat angles C4'-P-C4' energy: -28.621 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -486.243540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.243540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.852259 (E_RNA) where: Base-Base interactions energy: -346.821 where: short stacking energy: -125.584 Base-Backbone interact. energy: -0.102 local terms energy: -142.929189 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -26.184 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -35.036 Dist. restrs. and SS energy: 3.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -476.073958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.073958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.056323 (E_RNA) where: Base-Base interactions energy: -353.370 where: short stacking energy: -130.064 Base-Backbone interact. energy: -0.585 local terms energy: -126.101459 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -24.011 flat angles P-C4'-P energy: -16.672 tors. eta vs tors. theta energy: -40.629 Dist. restrs. and SS energy: 3.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -429.631116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.631116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.396608 (E_RNA) where: Base-Base interactions energy: -324.923 where: short stacking energy: -113.670 Base-Backbone interact. energy: -0.734 local terms energy: -108.739464 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -25.097 flat angles C4'-P-C4' energy: -15.248 flat angles P-C4'-P energy: -13.137 tors. eta vs tors. theta energy: -31.047 Dist. restrs. and SS energy: 4.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -608.871546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.871546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.069440 (E_RNA) where: Base-Base interactions energy: -437.022 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.001 local terms energy: -172.046659 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -31.454 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -51.349 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -571.869419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.869419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.452723 (E_RNA) where: Base-Base interactions energy: -422.530 where: short stacking energy: -162.915 Base-Backbone interact. energy: 0.166 local terms energy: -150.088608 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -31.419 flat angles P-C4'-P energy: -18.646 tors. eta vs tors. theta energy: -43.839 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: 3, replica: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -567.500063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.500063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.015066 (E_RNA) where: Base-Base interactions energy: -414.114 where: short stacking energy: -158.162 Base-Backbone interact. energy: -0.422 local terms energy: -156.336223 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -45.102 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.857 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -513.295553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.295553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.311023 (E_RNA) where: Base-Base interactions energy: -381.176 where: short stacking energy: -136.225 Base-Backbone interact. energy: 1.324 local terms energy: -135.459269 where: bonds (distance) C4'-P energy: -23.147 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -30.343 flat angles P-C4'-P energy: -18.133 tors. eta vs tors. theta energy: -37.203 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -537.219301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.219301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.767803 (E_RNA) where: Base-Base interactions energy: -394.538 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.012 local terms energy: -144.498669 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -27.144 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -43.775 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -518.948858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.948858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.967955 (E_RNA) where: Base-Base interactions energy: -381.204 where: short stacking energy: -142.907 Base-Backbone interact. energy: -1.033 local terms energy: -137.730269 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -27.691 flat angles C4'-P-C4' energy: -28.848 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -37.023 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -493.970414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.970414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.430932 (E_RNA) where: Base-Base interactions energy: -366.693 where: short stacking energy: -136.316 Base-Backbone interact. energy: 1.530 local terms energy: -131.267595 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -25.484 flat angles P-C4'-P energy: -14.840 tors. eta vs tors. theta energy: -41.997 Dist. restrs. and SS energy: 2.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -487.836630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.836630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.406912 (E_RNA) where: Base-Base interactions energy: -359.371 where: short stacking energy: -132.293 Base-Backbone interact. energy: 1.289 local terms energy: -131.324251 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -26.097 flat angles P-C4'-P energy: -20.997 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -479.149989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.149989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.318548 (E_RNA) where: Base-Base interactions energy: -359.829 where: short stacking energy: -133.429 Base-Backbone interact. energy: -1.415 local terms energy: -127.075255 where: bonds (distance) C4'-P energy: -18.162 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -35.390 Dist. restrs. and SS energy: 9.169 (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: 50 Temperature: 1.350000 Total energy: -400.717164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.717164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.563088 (E_RNA) where: Base-Base interactions energy: -306.376 where: short stacking energy: -114.337 Base-Backbone interact. energy: 3.057 local terms energy: -105.243846 where: bonds (distance) C4'-P energy: -18.646 bonds (distance) P-C4' energy: -25.961 flat angles C4'-P-C4' energy: -22.827 flat angles P-C4'-P energy: -12.044 tors. eta vs tors. theta energy: -25.765 Dist. restrs. and SS energy: 7.846 (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: 6 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -596.552506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.552506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.890116 (E_RNA) where: Base-Base interactions energy: -427.182 where: short stacking energy: -167.158 Base-Backbone interact. energy: -0.240 local terms energy: -169.468279 where: bonds (distance) C4'-P energy: -27.035 bonds (distance) P-C4' energy: -30.901 flat angles C4'-P-C4' energy: -33.819 flat angles P-C4'-P energy: -27.942 tors. eta vs tors. theta energy: -49.772 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -573.674735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.674735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.854032 (E_RNA) where: Base-Base interactions energy: -416.973 where: short stacking energy: -148.567 Base-Backbone interact. energy: -0.367 local terms energy: -156.514605 where: bonds (distance) C4'-P energy: -29.795 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: -46.168 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -558.213785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.213785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.924035 (E_RNA) where: Base-Base interactions energy: -399.969 where: short stacking energy: -151.782 Base-Backbone interact. energy: 0.382 local terms energy: -159.337127 where: bonds (distance) C4'-P energy: -26.694 bonds (distance) P-C4' energy: -33.782 flat angles C4'-P-C4' energy: -34.271 flat angles P-C4'-P energy: -21.797 tors. eta vs tors. theta energy: -42.793 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -551.081770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.081770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.887274 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -146.528 Base-Backbone interact. energy: -0.264 local terms energy: -144.574263 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -30.664 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -38.995 Dist. restrs. and SS energy: 0.806 (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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -512.301317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.301317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.376253 (E_RNA) where: Base-Base interactions energy: -375.142 where: short stacking energy: -130.174 Base-Backbone interact. energy: 1.885 local terms energy: -140.118604 where: bonds (distance) C4'-P energy: -22.960 bonds (distance) P-C4' energy: -32.697 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -17.104 tors. eta vs tors. theta energy: -38.268 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -527.033970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.033970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.521759 (E_RNA) where: Base-Base interactions energy: -387.739 where: short stacking energy: -140.067 Base-Backbone interact. energy: -0.527 local terms energy: -140.255247 where: bonds (distance) C4'-P energy: -28.546 bonds (distance) P-C4' energy: -22.774 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -36.772 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -504.901413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.901413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.831501 (E_RNA) where: Base-Base interactions energy: -369.388 where: short stacking energy: -133.538 Base-Backbone interact. energy: 3.114 local terms energy: -141.557100 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -31.083 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -23.358 tors. eta vs tors. theta energy: -35.712 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -478.931135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.931135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.375896 (E_RNA) where: Base-Base interactions energy: -358.899 where: short stacking energy: -139.859 Base-Backbone interact. energy: 0.971 local terms energy: -126.448198 where: bonds (distance) C4'-P energy: -19.903 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -10.625 tors. eta vs tors. theta energy: -39.514 Dist. restrs. and SS energy: 5.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -507.097678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.097678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.863221 (E_RNA) where: Base-Base interactions energy: -372.558 where: short stacking energy: -135.057 Base-Backbone interact. energy: -1.559 local terms energy: -133.745623 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -23.053 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -37.646 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -404.404281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.404281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.010271 (E_RNA) where: Base-Base interactions energy: -310.233 where: short stacking energy: -103.635 Base-Backbone interact. energy: -0.042 local terms energy: -98.735299 where: bonds (distance) C4'-P energy: -19.791 bonds (distance) P-C4' energy: -19.651 flat angles C4'-P-C4' energy: -24.149 flat angles P-C4'-P energy: -9.333 tors. eta vs tors. theta energy: -25.810 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: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -579.007172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.007172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.075614 (E_RNA) where: Base-Base interactions energy: -424.473 where: short stacking energy: -158.418 Base-Backbone interact. energy: 1.567 local terms energy: -156.170335 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -24.980 tors. eta vs tors. theta energy: -46.040 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: 6 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -593.760440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.760440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.227689 (E_RNA) where: Base-Base interactions energy: -430.029 where: short stacking energy: -163.589 Base-Backbone interact. energy: -0.003 local terms energy: -164.194904 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -33.207 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -552.224273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.224273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.420685 (E_RNA) where: Base-Base interactions energy: -409.538 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.005 local terms energy: -142.877815 where: bonds (distance) C4'-P energy: -18.819 bonds (distance) P-C4' energy: -28.878 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -41.923 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -544.146082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.146082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.797010 (E_RNA) where: Base-Base interactions energy: -397.804 where: short stacking energy: -148.658 Base-Backbone interact. energy: 0.665 local terms energy: -148.168116 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -42.593 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -533.169890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.169890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.117597 (E_RNA) where: Base-Base interactions energy: -392.307 where: short stacking energy: -142.694 Base-Backbone interact. energy: -0.675 local terms energy: -143.135810 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -22.359 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -26.027 tors. eta vs tors. theta energy: -38.368 Dist. restrs. and SS energy: 2.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -499.982431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.982431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.386516 (E_RNA) where: Base-Base interactions energy: -372.240 where: short stacking energy: -140.553 Base-Backbone interact. energy: -1.022 local terms energy: -129.124464 where: bonds (distance) C4'-P energy: -21.740 bonds (distance) P-C4' energy: -21.327 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -14.940 tors. eta vs tors. theta energy: -38.637 Dist. restrs. and SS energy: 2.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -496.526666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.526666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.559896 (E_RNA) where: Base-Base interactions energy: -376.089 where: short stacking energy: -141.179 Base-Backbone interact. energy: -2.158 local terms energy: -124.313068 where: bonds (distance) C4'-P energy: -28.740 bonds (distance) P-C4' energy: -14.363 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 6.033 (S_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: 52 Temperature: 1.250000 Total energy: -484.468495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.468495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.852541 (E_RNA) where: Base-Base interactions energy: -362.807 where: short stacking energy: -128.593 Base-Backbone interact. energy: -0.923 local terms energy: -124.122859 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -25.577 flat angles P-C4'-P energy: -18.024 tors. eta vs tors. theta energy: -34.057 Dist. restrs. and SS energy: 3.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -503.414930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.414930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.016629 (E_RNA) where: Base-Base interactions energy: -377.507 where: short stacking energy: -143.009 Base-Backbone interact. energy: 0.892 local terms energy: -127.401453 where: bonds (distance) C4'-P energy: -19.707 bonds (distance) P-C4' energy: -21.375 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -40.549 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -422.596305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.596305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.326472 (E_RNA) where: Base-Base interactions energy: -313.144 where: short stacking energy: -105.064 Base-Backbone interact. energy: -0.084 local terms energy: -112.098458 where: bonds (distance) C4'-P energy: -17.595 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -3.429 tors. eta vs tors. theta energy: -34.980 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -577.448090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.599925 (E_RNA) where: Base-Base interactions energy: -428.706 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.206 local terms energy: -150.333328 where: bonds (distance) C4'-P energy: -22.965 bonds (distance) P-C4' energy: -27.537 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -45.612 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.645 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -585.101895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.101895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.559606 (E_RNA) where: Base-Base interactions energy: -426.473 where: short stacking energy: -172.027 Base-Backbone interact. energy: -0.001 local terms energy: -159.085591 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -20.707 tors. eta vs tors. theta energy: -48.316 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: 3, replica: 1 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -556.861115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.861115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.383810 (E_RNA) where: Base-Base interactions energy: -415.780 where: short stacking energy: -155.619 Base-Backbone interact. energy: -0.780 local terms energy: -141.063831 where: bonds (distance) C4'-P energy: -17.119 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -23.764 tors. eta vs tors. theta energy: -41.963 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -534.169789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.169789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.009885 (E_RNA) where: Base-Base interactions energy: -389.275 where: short stacking energy: -140.647 Base-Backbone interact. energy: 0.206 local terms energy: -151.111071 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -27.336 flat angles C4'-P-C4' energy: -29.632 flat angles P-C4'-P energy: -20.292 tors. eta vs tors. theta energy: -44.437 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.170 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -527.450083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.450083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.039444 (E_RNA) where: Base-Base interactions energy: -387.573 where: short stacking energy: -139.342 Base-Backbone interact. energy: 2.580 local terms energy: -143.045681 where: bonds (distance) C4'-P energy: -17.709 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.560 tors. eta vs tors. theta energy: -40.956 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: 5 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -498.693664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.693664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.593069 (E_RNA) where: Base-Base interactions energy: -384.710 where: short stacking energy: -138.126 Base-Backbone interact. energy: 0.856 local terms energy: -121.739672 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -20.216 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -37.143 Dist. restrs. and SS energy: 6.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -484.813868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.813868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.925187 (E_RNA) where: Base-Base interactions energy: -365.253 where: short stacking energy: -137.884 Base-Backbone interact. energy: 2.512 local terms energy: -125.183586 where: bonds (distance) C4'-P energy: -26.280 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -29.594 flat angles P-C4'-P energy: -13.220 tors. eta vs tors. theta energy: -32.487 Dist. restrs. and SS energy: 3.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -484.056346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.056346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.737467 (E_RNA) where: Base-Base interactions energy: -352.202 where: short stacking energy: -127.537 Base-Backbone interact. energy: 0.514 local terms energy: -133.049391 where: bonds (distance) C4'-P energy: -15.913 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -26.095 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -474.962209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.962209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.467699 (E_RNA) where: Base-Base interactions energy: -355.249 where: short stacking energy: -127.132 Base-Backbone interact. energy: 2.538 local terms energy: -124.756753 where: bonds (distance) C4'-P energy: -21.080 bonds (distance) P-C4' energy: -22.350 flat angles C4'-P-C4' energy: -26.131 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -35.102 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: 10, replica: 3 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -448.168819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.168819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.295150 (E_RNA) where: Base-Base interactions energy: -352.123 where: short stacking energy: -125.765 Base-Backbone interact. energy: -0.671 local terms energy: -100.500735 where: bonds (distance) C4'-P energy: -21.525 bonds (distance) P-C4' energy: -12.356 flat angles C4'-P-C4' energy: -16.664 flat angles P-C4'-P energy: -14.150 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 5.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -596.687161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.687161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.108193 (E_RNA) where: Base-Base interactions energy: -429.088 where: short stacking energy: -168.071 Base-Backbone interact. energy: -0.066 local terms energy: -167.954273 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -33.530 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -49.715 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: 2, replica: 10 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -579.438328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.438328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.604165 (E_RNA) where: Base-Base interactions energy: -417.897 where: short stacking energy: -154.375 Base-Backbone interact. energy: -0.642 local terms energy: -161.065533 where: bonds (distance) C4'-P energy: -31.295 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -31.432 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -544.826196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.826196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.461710 (E_RNA) where: Base-Base interactions energy: -403.544 where: short stacking energy: -147.455 Base-Backbone interact. energy: -0.158 local terms energy: -141.778714 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -23.146 tors. eta vs tors. theta energy: -41.951 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -547.370492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.370492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.921350 (E_RNA) where: Base-Base interactions energy: -403.008 where: short stacking energy: -150.748 Base-Backbone interact. energy: -0.003 local terms energy: -145.173584 where: bonds (distance) C4'-P energy: -23.328 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.264 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -550.362662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.362662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.902397 (E_RNA) where: Base-Base interactions energy: -410.031 where: short stacking energy: -158.449 Base-Backbone interact. energy: 1.119 local terms energy: -141.990374 where: bonds (distance) C4'-P energy: -27.596 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -42.038 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: 5 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -493.806372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.806372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.937192 (E_RNA) where: Base-Base interactions energy: -368.884 where: short stacking energy: -134.495 Base-Backbone interact. energy: -1.165 local terms energy: -128.887949 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -12.729 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -34.597 Dist. restrs. and SS energy: 5.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -508.977879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.977879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.442037 (E_RNA) where: Base-Base interactions energy: -375.513 where: short stacking energy: -134.564 Base-Backbone interact. energy: -0.429 local terms energy: -133.500223 where: bonds (distance) C4'-P energy: -17.957 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -40.805 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -501.070391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.070391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.749868 (E_RNA) where: Base-Base interactions energy: -372.193 where: short stacking energy: -142.110 Base-Backbone interact. energy: -0.422 local terms energy: -129.135060 where: bonds (distance) C4'-P energy: -18.602 bonds (distance) P-C4' energy: -26.655 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -20.735 tors. eta vs tors. theta energy: -39.016 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: 9, replica: 3 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -471.676060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.676060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.032409 (E_RNA) where: Base-Base interactions energy: -348.359 where: short stacking energy: -118.111 Base-Backbone interact. energy: 0.218 local terms energy: -124.890837 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -22.538 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -36.184 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -475.426938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.426938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.276945 (E_RNA) where: Base-Base interactions energy: -351.357 where: short stacking energy: -135.327 Base-Backbone interact. energy: 2.132 local terms energy: -130.051161 where: bonds (distance) C4'-P energy: -24.628 bonds (distance) P-C4' energy: -23.122 flat angles C4'-P-C4' energy: -27.723 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -38.057 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -596.746067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.746067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.619838 (E_RNA) where: Base-Base interactions energy: -433.390 where: short stacking energy: -169.988 Base-Backbone interact. energy: -0.004 local terms energy: -164.901317 where: bonds (distance) C4'-P energy: -29.179 bonds (distance) P-C4' energy: -34.564 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -565.068382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.068382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.256874 (E_RNA) where: Base-Base interactions energy: -418.621 where: short stacking energy: -154.197 Base-Backbone interact. energy: -0.698 local terms energy: -145.937274 where: bonds (distance) C4'-P energy: -25.924 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -30.295 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -43.590 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: 55 Temperature: 1.000000 Total energy: -548.053199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.053199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.033751 (E_RNA) where: Base-Base interactions energy: -396.864 where: short stacking energy: -148.547 Base-Backbone interact. energy: -0.146 local terms energy: -152.268418 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -33.309 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -43.034 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -568.308104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.308104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.479520 (E_RNA) where: Base-Base interactions energy: -412.174 where: short stacking energy: -163.573 Base-Backbone interact. energy: -0.125 local terms energy: -157.180292 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -47.924 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -545.657552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.657552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.243703 (E_RNA) where: Base-Base interactions energy: -394.652 where: short stacking energy: -141.252 Base-Backbone interact. energy: -0.660 local terms energy: -150.932145 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -41.255 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: 55 Temperature: 1.150000 Total energy: -517.917479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.917479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.409722 (E_RNA) where: Base-Base interactions energy: -384.311 where: short stacking energy: -136.886 Base-Backbone interact. energy: -0.400 local terms energy: -133.698616 where: bonds (distance) C4'-P energy: -31.015 bonds (distance) P-C4' energy: -17.949 flat angles C4'-P-C4' energy: -21.196 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -39.041 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: 55 Temperature: 1.200000 Total energy: -486.571203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.571203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.135791 (E_RNA) where: Base-Base interactions energy: -355.308 where: short stacking energy: -136.635 Base-Backbone interact. energy: 0.737 local terms energy: -139.564461 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 7.565 (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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -510.376529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.376529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.243955 (E_RNA) where: Base-Base interactions energy: -374.630 where: short stacking energy: -142.421 Base-Backbone interact. energy: 8.373 local terms energy: -144.987208 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -27.227 flat angles C4'-P-C4' energy: -31.195 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -40.666 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: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -484.680844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.680844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.242925 (E_RNA) where: Base-Base interactions energy: -361.934 where: short stacking energy: -126.914 Base-Backbone interact. energy: -0.266 local terms energy: -127.042953 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -24.860 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -36.556 Dist. restrs. and SS energy: 4.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -489.643893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.643893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.137701 (E_RNA) where: Base-Base interactions energy: -354.076 where: short stacking energy: -129.281 Base-Backbone interact. energy: 1.030 local terms energy: -141.091919 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -31.187 flat angles P-C4'-P energy: -18.267 tors. eta vs tors. theta energy: -39.715 Dist. restrs. and SS energy: 4.494 (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: 6 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -601.743216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.743216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.964848 (E_RNA) where: Base-Base interactions energy: -431.889 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.007 local terms energy: -170.069322 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -34.857 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -51.378 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -577.749885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.749885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.193258 (E_RNA) where: Base-Base interactions energy: -425.166 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.555 local terms energy: -152.998740 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -22.763 tors. eta vs tors. theta energy: -46.284 Dist. restrs. and SS energy: 0.443 (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: 1 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -584.929936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.929936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.243592 (E_RNA) where: Base-Base interactions energy: -421.614 where: short stacking energy: -165.395 Base-Backbone interact. energy: -0.242 local terms energy: -163.386706 where: bonds (distance) C4'-P energy: -29.183 bonds (distance) P-C4' energy: -27.956 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.303 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: 7 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -529.389395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.389395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.701722 (E_RNA) where: Base-Base interactions energy: -392.343 where: short stacking energy: -142.806 Base-Backbone interact. energy: 1.781 local terms energy: -141.889005 where: bonds (distance) C4'-P energy: -26.312 bonds (distance) P-C4' energy: -22.768 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -41.816 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -521.305153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.305153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.756594 (E_RNA) where: Base-Base interactions energy: -385.867 where: short stacking energy: -146.825 Base-Backbone interact. energy: 0.350 local terms energy: -136.239724 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -23.560 flat angles C4'-P-C4' energy: -34.667 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -526.651127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.651127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.991601 (E_RNA) where: Base-Base interactions energy: -394.476 where: short stacking energy: -144.108 Base-Backbone interact. energy: -1.223 local terms energy: -132.292939 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -39.198 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: 2 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -519.601374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.601374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.911693 (E_RNA) where: Base-Base interactions energy: -384.627 where: short stacking energy: -140.105 Base-Backbone interact. energy: 1.148 local terms energy: -136.432954 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -29.671 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -493.205892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.205892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.136511 (E_RNA) where: Base-Base interactions energy: -375.309 where: short stacking energy: -135.393 Base-Backbone interact. energy: 0.542 local terms energy: -122.368723 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -25.180 flat angles P-C4'-P energy: -12.460 tors. eta vs tors. theta energy: -37.265 Dist. restrs. and SS energy: 3.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -495.441962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.441962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.986127 (E_RNA) where: Base-Base interactions energy: -382.311 where: short stacking energy: -137.210 Base-Backbone interact. energy: -0.077 local terms energy: -115.598672 where: bonds (distance) C4'-P energy: -12.991 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -25.156 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 2.544 (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: 56 Temperature: 1.350000 Total energy: -460.493958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.493958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.656104 (E_RNA) where: Base-Base interactions energy: -334.961 where: short stacking energy: -127.517 Base-Backbone interact. energy: -0.062 local terms energy: -131.633286 where: bonds (distance) C4'-P energy: -21.698 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -25.293 flat angles P-C4'-P energy: -14.749 tors. eta vs tors. theta energy: -40.088 Dist. restrs. and SS energy: 6.162 (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: 6 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -597.213158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.213158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.401861 (E_RNA) where: Base-Base interactions energy: -438.663 where: short stacking energy: -169.846 Base-Backbone interact. energy: -0.001 local terms energy: -158.738026 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -23.674 tors. eta vs tors. theta energy: -51.513 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: 57 Temperature: 0.950000 Total energy: -570.868350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.868350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.060858 (E_RNA) where: Base-Base interactions energy: -424.695 where: short stacking energy: -159.472 Base-Backbone interact. energy: -0.534 local terms energy: -145.873998 where: bonds (distance) C4'-P energy: -31.212 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -17.725 tors. eta vs tors. theta energy: -44.703 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -597.786734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.786734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.957318 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -172.337 Base-Backbone interact. energy: -0.000 local terms energy: -162.859888 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -48.673 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -526.804160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.804160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.478637 (E_RNA) where: Base-Base interactions energy: -394.157 where: short stacking energy: -139.441 Base-Backbone interact. energy: 0.202 local terms energy: -134.581015 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -24.657 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -37.783 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.058 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -519.742785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.742785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.591603 (E_RNA) where: Base-Base interactions energy: -385.314 where: short stacking energy: -139.702 Base-Backbone interact. energy: -1.467 local terms energy: -137.810847 where: bonds (distance) C4'-P energy: -15.985 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -31.267 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -38.921 Dist. restrs. and SS energy: 4.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -536.727891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.727891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.549681 (E_RNA) where: Base-Base interactions energy: -400.117 where: short stacking energy: -146.128 Base-Backbone interact. energy: 1.907 local terms energy: -139.339405 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.012 flat angles C4'-P-C4' energy: -31.027 flat angles P-C4'-P energy: -22.062 tors. eta vs tors. theta energy: -40.560 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -519.831336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.831336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.728466 (E_RNA) where: Base-Base interactions energy: -383.477 where: short stacking energy: -146.848 Base-Backbone interact. energy: -1.230 local terms energy: -136.021150 where: bonds (distance) C4'-P energy: -19.815 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -39.814 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -517.142547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.142547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.683913 (E_RNA) where: Base-Base interactions energy: -377.197 where: short stacking energy: -142.999 Base-Backbone interact. energy: -0.077 local terms energy: -140.409728 where: bonds (distance) C4'-P energy: -33.173 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -22.155 tors. eta vs tors. theta energy: -41.346 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: 57 Temperature: 1.300000 Total energy: -481.551509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.551509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.011831 (E_RNA) where: Base-Base interactions energy: -354.455 where: short stacking energy: -133.357 Base-Backbone interact. energy: -0.572 local terms energy: -133.985408 where: bonds (distance) C4'-P energy: -22.339 bonds (distance) P-C4' energy: -29.572 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -17.726 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 7.460 (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: 57 Temperature: 1.350000 Total energy: -486.670826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.670826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.409192 (E_RNA) where: Base-Base interactions energy: -360.552 where: short stacking energy: -123.283 Base-Backbone interact. energy: -0.281 local terms energy: -126.575914 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -33.057 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: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -596.301039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.301039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.377519 (E_RNA) where: Base-Base interactions energy: -432.044 where: short stacking energy: -163.729 Base-Backbone interact. energy: -0.000 local terms energy: -164.333453 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -28.205 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -27.402 tors. eta vs tors. theta energy: -51.970 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: 10 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -568.350900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.350900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.538505 (E_RNA) where: Base-Base interactions energy: -415.661 where: short stacking energy: -146.545 Base-Backbone interact. energy: 2.451 local terms energy: -155.481589 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -19.673 tors. eta vs tors. theta energy: -46.714 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -585.480504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.480504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.803257 (E_RNA) where: Base-Base interactions energy: -430.013 where: short stacking energy: -164.648 Base-Backbone interact. energy: -0.214 local terms energy: -155.576657 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -26.230 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -49.501 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -519.326426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.326426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.401138 (E_RNA) where: Base-Base interactions energy: -383.494 where: short stacking energy: -138.549 Base-Backbone interact. energy: -0.009 local terms energy: -140.033411 where: bonds (distance) C4'-P energy: -25.158 bonds (distance) P-C4' energy: -24.487 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -18.379 tors. eta vs tors. theta energy: -41.583 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.135 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -538.918285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.918285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.243431 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -149.710 Base-Backbone interact. energy: -0.095 local terms energy: -140.237212 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: -39.609 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: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -512.199182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.199182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.591973 (E_RNA) where: Base-Base interactions energy: -378.987 where: short stacking energy: -140.164 Base-Backbone interact. energy: 0.067 local terms energy: -135.671965 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -26.006 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -39.282 Dist. restrs. and SS energy: 2.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -510.500159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.500159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.003728 (E_RNA) where: Base-Base interactions energy: -378.657 where: short stacking energy: -139.527 Base-Backbone interact. energy: -0.442 local terms energy: -132.905118 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -29.395 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 1.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -490.136519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.136519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.409812 (E_RNA) where: Base-Base interactions energy: -362.885 where: short stacking energy: -127.784 Base-Backbone interact. energy: -0.421 local terms energy: -130.103647 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -26.019 flat angles P-C4'-P energy: -21.873 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 3.273 (S_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: -482.873430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.873430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.134747 (E_RNA) where: Base-Base interactions energy: -360.899 where: short stacking energy: -131.658 Base-Backbone interact. energy: -0.970 local terms energy: -127.265955 where: bonds (distance) C4'-P energy: -17.449 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -26.319 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -39.481 Dist. restrs. and SS energy: 6.261 (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: 58 Temperature: 1.350000 Total energy: -484.447636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.447636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.561883 (E_RNA) where: Base-Base interactions energy: -370.962 where: short stacking energy: -118.274 Base-Backbone interact. energy: -0.087 local terms energy: -115.512627 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -17.235 flat angles C4'-P-C4' energy: -23.780 flat angles P-C4'-P energy: -18.994 tors. eta vs tors. theta energy: -34.634 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -596.747448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.747448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.952514 (E_RNA) where: Base-Base interactions energy: -438.456 where: short stacking energy: -168.422 Base-Backbone interact. energy: -0.041 local terms energy: -158.455745 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -50.242 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -563.512654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.512654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.584387 (E_RNA) where: Base-Base interactions energy: -413.669 where: short stacking energy: -153.885 Base-Backbone interact. energy: -0.679 local terms energy: -149.237024 where: bonds (distance) C4'-P energy: -31.633 bonds (distance) P-C4' energy: -24.901 flat angles C4'-P-C4' energy: -29.361 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -43.945 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: 59 Temperature: 1.000000 Total energy: -589.842009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.842009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.585653 (E_RNA) where: Base-Base interactions energy: -427.278 where: short stacking energy: -164.590 Base-Backbone interact. energy: -0.000 local terms energy: -163.307212 where: bonds (distance) C4'-P energy: -28.375 bonds (distance) P-C4' energy: -23.596 flat angles C4'-P-C4' energy: -34.733 flat angles P-C4'-P energy: -25.881 tors. eta vs tors. theta energy: -50.723 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: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -555.989996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.989996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.392992 (E_RNA) where: Base-Base interactions energy: -408.833 where: short stacking energy: -153.905 Base-Backbone interact. energy: 0.654 local terms energy: -148.214065 where: bonds (distance) C4'-P energy: -27.879 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -39.309 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: 7 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -520.186548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.186548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.983926 (E_RNA) where: Base-Base interactions energy: -392.009 where: short stacking energy: -151.463 Base-Backbone interact. energy: 0.594 local terms energy: -132.687269 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -24.947 flat angles C4'-P-C4' energy: -27.398 flat angles P-C4'-P energy: -15.048 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.119 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -515.123073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.123073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.327602 (E_RNA) where: Base-Base interactions energy: -392.105 where: short stacking energy: -146.686 Base-Backbone interact. energy: 0.496 local terms energy: -124.718974 where: bonds (distance) C4'-P energy: -16.543 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -502.006278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.006278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.355028 (E_RNA) where: Base-Base interactions energy: -376.890 where: short stacking energy: -138.862 Base-Backbone interact. energy: 2.332 local terms energy: -130.005398 where: bonds (distance) C4'-P energy: -23.343 bonds (distance) P-C4' energy: -25.024 flat angles C4'-P-C4' energy: -25.115 flat angles P-C4'-P energy: -16.921 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -506.742364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.742364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.507348 (E_RNA) where: Base-Base interactions energy: -369.292 where: short stacking energy: -141.041 Base-Backbone interact. energy: -0.805 local terms energy: -140.410241 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -19.321 tors. eta vs tors. theta energy: -42.498 Dist. restrs. and SS energy: 3.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -484.163572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.163572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.118016 (E_RNA) where: Base-Base interactions energy: -361.821 where: short stacking energy: -138.315 Base-Backbone interact. energy: -0.836 local terms energy: -129.461163 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -23.180 flat angles C4'-P-C4' energy: -20.636 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -38.925 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -444.842412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.842412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.423961 (E_RNA) where: Base-Base interactions energy: -329.287 where: short stacking energy: -116.902 Base-Backbone interact. energy: -0.141 local terms energy: -120.996259 where: bonds (distance) C4'-P energy: -20.921 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -35.604 Dist. restrs. and SS energy: 5.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -600.759751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.759751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.894380 (E_RNA) where: Base-Base interactions energy: -432.698 where: short stacking energy: -165.956 Base-Backbone interact. energy: -0.002 local terms energy: -168.194711 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -25.572 tors. eta vs tors. theta energy: -50.196 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: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -567.666706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.666706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.068387 (E_RNA) where: Base-Base interactions energy: -410.366 where: short stacking energy: -148.497 Base-Backbone interact. energy: 0.507 local terms energy: -158.560860 where: bonds (distance) C4'-P energy: -29.537 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -27.404 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.351 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -543.317813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.317813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.870517 (E_RNA) where: Base-Base interactions energy: -395.913 where: short stacking energy: -145.884 Base-Backbone interact. energy: 0.603 local terms energy: -148.560124 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -23.603 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -41.540 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -589.273704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.273704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.604169 (E_RNA) where: Base-Base interactions energy: -432.451 where: short stacking energy: -165.882 Base-Backbone interact. energy: -0.001 local terms energy: -157.152150 where: bonds (distance) C4'-P energy: -30.646 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -49.246 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: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -531.035758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.035758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.147054 (E_RNA) where: Base-Base interactions energy: -386.451 where: short stacking energy: -145.312 Base-Backbone interact. energy: 2.331 local terms energy: -151.026815 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -29.457 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 4.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -523.262283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.262283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.237171 (E_RNA) where: Base-Base interactions energy: -384.333 where: short stacking energy: -141.843 Base-Backbone interact. energy: 0.111 local terms energy: -140.398376 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -29.356 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -15.479 tors. eta vs tors. theta energy: -40.498 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -525.946998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.946998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.185069 (E_RNA) where: Base-Base interactions energy: -389.503 where: short stacking energy: -144.652 Base-Backbone interact. energy: 0.021 local terms energy: -136.703064 where: bonds (distance) C4'-P energy: -22.700 bonds (distance) P-C4' energy: -29.638 flat angles C4'-P-C4' energy: -21.965 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -39.644 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -481.711182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.711182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.274648 (E_RNA) where: Base-Base interactions energy: -354.890 where: short stacking energy: -126.089 Base-Backbone interact. energy: -0.224 local terms energy: -128.160414 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -27.675 flat angles C4'-P-C4' energy: -26.710 flat angles P-C4'-P energy: -12.912 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 1.563 (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: 3 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -474.933756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.933756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.401544 (E_RNA) where: Base-Base interactions energy: -353.675 where: short stacking energy: -136.160 Base-Backbone interact. energy: -0.346 local terms energy: -126.380212 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -21.810 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -36.721 Dist. restrs. and SS energy: 5.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -462.187797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.187797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.376668 (E_RNA) where: Base-Base interactions energy: -340.479 where: short stacking energy: -121.454 Base-Backbone interact. energy: -0.874 local terms energy: -126.023073 where: bonds (distance) C4'-P energy: -21.206 bonds (distance) P-C4' energy: -20.407 flat angles C4'-P-C4' energy: -24.896 flat angles P-C4'-P energy: -21.542 tors. eta vs tors. theta energy: -37.971 Dist. restrs. and SS energy: 5.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -603.733267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.733267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.873067 (E_RNA) where: Base-Base interactions energy: -434.668 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.001 local terms energy: -169.231720 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -25.577 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.140 (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: 2 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -554.998784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.998784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827399 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -150.256 Base-Backbone interact. energy: -1.057 local terms energy: -146.807895 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -41.252 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -571.233536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.233536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.548398 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -158.101 Base-Backbone interact. energy: -0.597 local terms energy: -155.354926 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -30.334 flat angles C4'-P-C4' energy: -30.560 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -573.950706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.950706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.223173 (E_RNA) where: Base-Base interactions energy: -421.185 where: short stacking energy: -160.624 Base-Backbone interact. energy: -0.631 local terms energy: -152.406285 where: bonds (distance) C4'-P energy: -28.462 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -520.899332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.899332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.029184 (E_RNA) where: Base-Base interactions energy: -376.520 where: short stacking energy: -133.726 Base-Backbone interact. energy: -0.500 local terms energy: -146.008600 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -40.660 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -530.599021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.599021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.852635 (E_RNA) where: Base-Base interactions energy: -392.053 where: short stacking energy: -141.576 Base-Backbone interact. energy: 0.027 local terms energy: -139.826615 where: bonds (distance) C4'-P energy: -27.214 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -26.943 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -39.237 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -526.575099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.575099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.117237 (E_RNA) where: Base-Base interactions energy: -386.335 where: short stacking energy: -139.215 Base-Backbone interact. energy: 0.017 local terms energy: -140.945463 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -26.013 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.542 (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: 8 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -505.821720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.821720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.166579 (E_RNA) where: Base-Base interactions energy: -376.219 where: short stacking energy: -139.952 Base-Backbone interact. energy: -0.476 local terms energy: -131.470862 where: bonds (distance) C4'-P energy: -16.388 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -38.239 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -479.446527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.446527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.453226 (E_RNA) where: Base-Base interactions energy: -359.440 where: short stacking energy: -130.663 Base-Backbone interact. energy: -0.216 local terms energy: -121.797867 where: bonds (distance) C4'-P energy: -19.340 bonds (distance) P-C4' energy: -26.753 flat angles C4'-P-C4' energy: -21.602 flat angles P-C4'-P energy: -15.800 tors. eta vs tors. theta energy: -38.304 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -461.977739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.977739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.914852 (E_RNA) where: Base-Base interactions energy: -354.491 where: short stacking energy: -131.889 Base-Backbone interact. energy: -1.587 local terms energy: -116.836350 where: bonds (distance) C4'-P energy: -18.990 bonds (distance) P-C4' energy: -21.383 flat angles C4'-P-C4' energy: -20.903 flat angles P-C4'-P energy: -19.056 tors. eta vs tors. theta energy: -36.503 Dist. restrs. and SS energy: 10.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -598.664066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.664066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.736513 (E_RNA) where: Base-Base interactions energy: -434.664 where: short stacking energy: -169.607 Base-Backbone interact. energy: -0.001 local terms energy: -164.071579 where: bonds (distance) C4'-P energy: -26.227 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -26.894 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -51.322 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: 62 Temperature: 0.950000 Total energy: -553.313841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.313841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.767198 (E_RNA) where: Base-Base interactions energy: -396.271 where: short stacking energy: -148.269 Base-Backbone interact. energy: -1.062 local terms energy: -156.434853 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -30.457 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -587.439246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.439246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023098 (E_RNA) where: Base-Base interactions energy: -424.305 where: short stacking energy: -162.938 Base-Backbone interact. energy: -0.000 local terms energy: -163.717746 where: bonds (distance) C4'-P energy: -29.478 bonds (distance) P-C4' energy: -29.782 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -50.107 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -564.715491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.715491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.234441 (E_RNA) where: Base-Base interactions energy: -409.957 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.313 local terms energy: -155.706794 where: bonds (distance) C4'-P energy: -30.276 bonds (distance) P-C4' energy: -24.540 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -23.654 tors. eta vs tors. theta energy: -46.682 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.742 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -528.287162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.287162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.612706 (E_RNA) where: Base-Base interactions energy: -377.906 where: short stacking energy: -130.148 Base-Backbone interact. energy: 0.470 local terms energy: -152.176427 where: bonds (distance) C4'-P energy: -30.636 bonds (distance) P-C4' energy: -31.162 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -24.058 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -527.585483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.585483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.930676 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -141.899 Base-Backbone interact. energy: 1.668 local terms energy: -133.318079 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -14.127 tors. eta vs tors. theta energy: -36.732 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: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -513.654203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.654203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.456336 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -139.887 Base-Backbone interact. energy: -0.052 local terms energy: -139.864512 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -20.325 tors. eta vs tors. theta energy: -38.277 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -505.059319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.059319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.394615 (E_RNA) where: Base-Base interactions energy: -375.621 where: short stacking energy: -137.847 Base-Backbone interact. energy: 0.336 local terms energy: -132.110385 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -30.525 flat angles C4'-P-C4' energy: -20.588 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -470.076922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.076922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.165312 (E_RNA) where: Base-Base interactions energy: -356.301 where: short stacking energy: -127.374 Base-Backbone interact. energy: -0.142 local terms energy: -115.722474 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -22.978 flat angles C4'-P-C4' energy: -23.366 flat angles P-C4'-P energy: -12.917 tors. eta vs tors. theta energy: -35.285 Dist. restrs. and SS energy: 2.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -468.792709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.792709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.368336 (E_RNA) where: Base-Base interactions energy: -350.731 where: short stacking energy: -130.986 Base-Backbone interact. energy: -0.530 local terms energy: -120.107064 where: bonds (distance) C4'-P energy: -21.817 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -18.954 tors. eta vs tors. theta energy: -37.428 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -598.103397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.103397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.177262 (E_RNA) where: Base-Base interactions energy: -441.190 where: short stacking energy: -167.229 Base-Backbone interact. energy: -0.001 local terms energy: -157.201655 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -30.868 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -46.223 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.216 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -595.421128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.421128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.814428 (E_RNA) where: Base-Base interactions energy: -433.427 where: short stacking energy: -169.615 Base-Backbone interact. energy: -0.003 local terms energy: -162.384179 where: bonds (distance) C4'-P energy: -31.612 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -26.755 tors. eta vs tors. theta energy: -48.421 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -546.618545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.618545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.147901 (E_RNA) where: Base-Base interactions energy: -405.909 where: short stacking energy: -151.861 Base-Backbone interact. energy: 4.259 local terms energy: -145.497677 where: bonds (distance) C4'-P energy: -21.875 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -42.926 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -560.696435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.696435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.230242 (E_RNA) where: Base-Base interactions energy: -413.106 where: short stacking energy: -161.032 Base-Backbone interact. energy: -0.471 local terms energy: -149.045455 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -17.408 tors. eta vs tors. theta energy: -45.109 Dist. restrs. and SS energy: 0.534 (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: 4 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -537.500824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.500824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.102135 (E_RNA) where: Base-Base interactions energy: -388.276 where: short stacking energy: -144.423 Base-Backbone interact. energy: -0.748 local terms energy: -149.078043 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -27.249 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -40.743 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: 63 Temperature: 1.150000 Total energy: -534.742686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.742686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.315980 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -146.548 Base-Backbone interact. energy: -0.669 local terms energy: -142.366694 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -29.974 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -19.221 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -507.210202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.210202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.328352 (E_RNA) where: Base-Base interactions energy: -368.256 where: short stacking energy: -131.304 Base-Backbone interact. energy: -0.591 local terms energy: -139.481740 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -17.881 tors. eta vs tors. theta energy: -39.431 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -510.930945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.930945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.665508 (E_RNA) where: Base-Base interactions energy: -373.774 where: short stacking energy: -138.962 Base-Backbone interact. energy: -0.949 local terms energy: -137.943067 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.570 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -39.573 Dist. restrs. and SS energy: 1.735 (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: 3 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -457.512159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.512159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.558250 (E_RNA) where: Base-Base interactions energy: -347.746 where: short stacking energy: -126.367 Base-Backbone interact. energy: -0.160 local terms energy: -110.651632 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -17.679 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -34.215 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: 10, replica: 5 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -460.439364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.439364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.639768 (E_RNA) where: Base-Base interactions energy: -335.167 where: short stacking energy: -120.539 Base-Backbone interact. energy: -0.624 local terms energy: -128.848915 where: bonds (distance) C4'-P energy: -17.716 bonds (distance) P-C4' energy: -27.118 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -15.167 tors. eta vs tors. theta energy: -37.975 Dist. restrs. and SS energy: 4.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -591.102424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.102424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.463072 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -163.350 Base-Backbone interact. energy: -0.002 local terms energy: -158.652198 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -29.341 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -48.033 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: 6 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -587.579735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.579735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.785357 (E_RNA) where: Base-Base interactions energy: -423.911 where: short stacking energy: -165.785 Base-Backbone interact. energy: -0.253 local terms energy: -164.738795 where: bonds (distance) C4'-P energy: -31.506 bonds (distance) P-C4' energy: -25.496 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -561.028266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.028266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.651675 (E_RNA) where: Base-Base interactions energy: -420.191 where: short stacking energy: -158.571 Base-Backbone interact. energy: -0.331 local terms energy: -141.487742 where: bonds (distance) C4'-P energy: -23.402 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -46.288 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -548.140368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.140368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.387486 (E_RNA) where: Base-Base interactions energy: -400.870 where: short stacking energy: -144.584 Base-Backbone interact. energy: -0.732 local terms energy: -146.785495 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -28.801 flat angles C4'-P-C4' energy: -30.235 flat angles P-C4'-P energy: -22.628 tors. eta vs tors. theta energy: -39.745 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -522.110643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.110643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.638015 (E_RNA) where: Base-Base interactions energy: -384.225 where: short stacking energy: -140.383 Base-Backbone interact. energy: 1.461 local terms energy: -139.874436 where: bonds (distance) C4'-P energy: -23.818 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -19.585 tors. eta vs tors. theta energy: -39.921 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -526.942208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.942208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.558462 (E_RNA) where: Base-Base interactions energy: -388.550 where: short stacking energy: -146.165 Base-Backbone interact. energy: -0.268 local terms energy: -138.741278 where: bonds (distance) C4'-P energy: -16.730 bonds (distance) P-C4' energy: -31.175 flat angles C4'-P-C4' energy: -27.224 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -511.874544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.874544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.736553 (E_RNA) where: Base-Base interactions energy: -376.632 where: short stacking energy: -137.354 Base-Backbone interact. energy: 0.172 local terms energy: -137.276373 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -27.192 flat angles P-C4'-P energy: -18.099 tors. eta vs tors. theta energy: -39.753 Dist. restrs. and SS energy: 1.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -500.749486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.749486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.615659 (E_RNA) where: Base-Base interactions energy: -368.210 where: short stacking energy: -139.961 Base-Backbone interact. energy: -0.070 local terms energy: -136.335577 where: bonds (distance) C4'-P energy: -23.395 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 3.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -473.416113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.416113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.533502 (E_RNA) where: Base-Base interactions energy: -355.099 where: short stacking energy: -132.015 Base-Backbone interact. energy: -0.260 local terms energy: -122.175026 where: bonds (distance) C4'-P energy: -16.476 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -24.586 flat angles P-C4'-P energy: -19.522 tors. eta vs tors. theta energy: -38.709 Dist. restrs. and SS energy: 4.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -460.314201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.314201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.867010 (E_RNA) where: Base-Base interactions energy: -352.714 where: short stacking energy: -130.305 Base-Backbone interact. energy: 1.154 local terms energy: -118.307676 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -21.144 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 9.553 (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: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -600.982808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.982808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.172384 (E_RNA) where: Base-Base interactions energy: -436.855 where: short stacking energy: -168.738 Base-Backbone interact. energy: -0.158 local terms energy: -164.159932 where: bonds (distance) C4'-P energy: -27.643 bonds (distance) P-C4' energy: -29.832 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -48.370 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: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -571.464183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.464183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.614628 (E_RNA) where: Base-Base interactions energy: -416.497 where: short stacking energy: -153.713 Base-Backbone interact. energy: -0.258 local terms energy: -154.859292 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -29.209 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -46.647 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: 6 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -581.704288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.704288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.074829 (E_RNA) where: Base-Base interactions energy: -431.616 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.002 local terms energy: -150.858536 where: bonds (distance) C4'-P energy: -26.511 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -51.500 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -547.097691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.097691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.489158 (E_RNA) where: Base-Base interactions energy: -401.826 where: short stacking energy: -153.938 Base-Backbone interact. energy: -1.443 local terms energy: -144.220557 where: bonds (distance) C4'-P energy: -27.838 bonds (distance) P-C4' energy: -28.757 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -18.130 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -526.226283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.226283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.687544 (E_RNA) where: Base-Base interactions energy: -390.781 where: short stacking energy: -142.147 Base-Backbone interact. energy: -0.024 local terms energy: -135.882307 where: bonds (distance) C4'-P energy: -23.716 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -37.795 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: 65 Temperature: 1.150000 Total energy: -525.323696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.323696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.644794 (E_RNA) where: Base-Base interactions energy: -397.117 where: short stacking energy: -141.330 Base-Backbone interact. energy: -1.073 local terms energy: -127.455042 where: bonds (distance) C4'-P energy: -17.886 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -498.557044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.557044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.652813 (E_RNA) where: Base-Base interactions energy: -380.973 where: short stacking energy: -141.123 Base-Backbone interact. energy: -0.295 local terms energy: -121.384308 where: bonds (distance) C4'-P energy: -21.636 bonds (distance) P-C4' energy: -17.191 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -35.581 Dist. restrs. and SS energy: 4.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -490.490572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.490572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.681003 (E_RNA) where: Base-Base interactions energy: -367.942 where: short stacking energy: -136.054 Base-Backbone interact. energy: -0.166 local terms energy: -124.572515 where: bonds (distance) C4'-P energy: -23.011 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -25.911 flat angles P-C4'-P energy: -10.725 tors. eta vs tors. theta energy: -36.450 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -491.114399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.114399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.970307 (E_RNA) where: Base-Base interactions energy: -360.277 where: short stacking energy: -137.504 Base-Backbone interact. energy: 2.161 local terms energy: -135.854258 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -23.214 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -39.376 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -449.748876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.748876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.578923 (E_RNA) where: Base-Base interactions energy: -352.808 where: short stacking energy: -127.648 Base-Backbone interact. energy: -0.331 local terms energy: -99.439590 where: bonds (distance) C4'-P energy: -17.029 bonds (distance) P-C4' energy: -10.848 flat angles C4'-P-C4' energy: -17.911 flat angles P-C4'-P energy: -15.527 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 2.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -579.654341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.654341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.815995 (E_RNA) where: Base-Base interactions energy: -421.003 where: short stacking energy: -159.782 Base-Backbone interact. energy: -0.167 local terms energy: -158.645865 where: bonds (distance) C4'-P energy: -24.259 bonds (distance) P-C4' energy: -31.949 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -23.495 tors. eta vs tors. theta energy: -46.067 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: 1 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -590.001315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.001315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.089182 (E_RNA) where: Base-Base interactions energy: -431.717 where: short stacking energy: -164.104 Base-Backbone interact. energy: -0.002 local terms energy: -158.369972 where: bonds (distance) C4'-P energy: -27.740 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -22.671 tors. eta vs tors. theta energy: -49.476 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: 2 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -553.751136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.751136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.438672 (E_RNA) where: Base-Base interactions energy: -405.191 where: short stacking energy: -150.174 Base-Backbone interact. energy: 0.472 local terms energy: -150.463963 where: bonds (distance) C4'-P energy: -26.536 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -577.624935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.624935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.936569 (E_RNA) where: Base-Base interactions energy: -417.852 where: short stacking energy: -161.965 Base-Backbone interact. energy: -0.000 local terms energy: -160.084282 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -29.953 flat angles P-C4'-P energy: -26.718 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -530.978379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.978379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.696329 (E_RNA) where: Base-Base interactions energy: -394.697 where: short stacking energy: -141.795 Base-Backbone interact. energy: 4.053 local terms energy: -141.052271 where: bonds (distance) C4'-P energy: -26.583 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -29.358 flat angles P-C4'-P energy: -19.001 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -516.800901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.800901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.759105 (E_RNA) where: Base-Base interactions energy: -378.328 where: short stacking energy: -140.671 Base-Backbone interact. energy: 0.073 local terms energy: -139.503965 where: bonds (distance) C4'-P energy: -26.773 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -19.031 tors. eta vs tors. theta energy: -42.390 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: 7, replica: 4 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -495.726745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.726745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.536733 (E_RNA) where: Base-Base interactions energy: -365.081 where: short stacking energy: -137.979 Base-Backbone interact. energy: 0.323 local terms energy: -136.778650 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -30.512 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -39.432 Dist. restrs. and SS energy: 5.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -495.880060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.880060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.412321 (E_RNA) where: Base-Base interactions energy: -366.697 where: short stacking energy: -135.226 Base-Backbone interact. energy: -0.133 local terms energy: -131.583094 where: bonds (distance) C4'-P energy: -19.963 bonds (distance) P-C4' energy: -30.048 flat angles C4'-P-C4' energy: -25.783 flat angles P-C4'-P energy: -17.656 tors. eta vs tors. theta energy: -38.132 Dist. restrs. and SS energy: 2.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -485.134279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.134279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.218118 (E_RNA) where: Base-Base interactions energy: -365.960 where: short stacking energy: -136.789 Base-Backbone interact. energy: -0.058 local terms energy: -121.200228 where: bonds (distance) C4'-P energy: -21.124 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -39.468 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -460.991597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.991597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.737836 (E_RNA) where: Base-Base interactions energy: -349.030 where: short stacking energy: -129.258 Base-Backbone interact. energy: -0.965 local terms energy: -119.742766 where: bonds (distance) C4'-P energy: -20.103 bonds (distance) P-C4' energy: -21.069 flat angles C4'-P-C4' energy: -22.577 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -36.077 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -580.274113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.274113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.439042 (E_RNA) where: Base-Base interactions energy: -423.115 where: short stacking energy: -159.047 Base-Backbone interact. energy: -0.449 local terms energy: -156.874341 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -22.695 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -46.553 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: 67 Temperature: 0.950000 Total energy: -591.832016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.832016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.322194 (E_RNA) where: Base-Base interactions energy: -427.457 where: short stacking energy: -165.122 Base-Backbone interact. energy: -0.252 local terms energy: -164.613205 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -49.207 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: 67 Temperature: 1.000000 Total energy: -556.080162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.080162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.355311 (E_RNA) where: Base-Base interactions energy: -411.672 where: short stacking energy: -154.885 Base-Backbone interact. energy: -0.733 local terms energy: -144.603094 where: bonds (distance) C4'-P energy: -27.722 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -30.229 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -37.746 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -578.415453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.415453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.884126 (E_RNA) where: Base-Base interactions energy: -423.799 where: short stacking energy: -162.892 Base-Backbone interact. energy: -0.157 local terms energy: -154.928804 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -48.762 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: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -529.909212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.909212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.374482 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -146.118 Base-Backbone interact. energy: 1.973 local terms energy: -134.714820 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -23.419 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -40.412 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -520.710832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.710832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.757133 (E_RNA) where: Base-Base interactions energy: -382.706 where: short stacking energy: -135.921 Base-Backbone interact. energy: -0.095 local terms energy: -138.955597 where: bonds (distance) C4'-P energy: -20.452 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -34.324 flat angles P-C4'-P energy: -20.701 tors. eta vs tors. theta energy: -40.382 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: 7, replica: 4 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -518.991776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.991776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.748263 (E_RNA) where: Base-Base interactions energy: -373.570 where: short stacking energy: -136.350 Base-Backbone interact. energy: 0.213 local terms energy: -146.391739 where: bonds (distance) C4'-P energy: -20.916 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -492.134190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.134190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.013602 (E_RNA) where: Base-Base interactions energy: -376.367 where: short stacking energy: -141.398 Base-Backbone interact. energy: 0.043 local terms energy: -117.858504 where: bonds (distance) C4'-P energy: -26.236 bonds (distance) P-C4' energy: -19.203 flat angles C4'-P-C4' energy: -18.646 flat angles P-C4'-P energy: -16.446 tors. eta vs tors. theta energy: -37.328 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -492.351594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.351594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.001160 (E_RNA) where: Base-Base interactions energy: -371.963 where: short stacking energy: -135.919 Base-Backbone interact. energy: 5.833 local terms energy: -132.871303 where: bonds (distance) C4'-P energy: -21.923 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -39.634 Dist. restrs. and SS energy: 6.650 (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: 5 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -461.363337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.363337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.422653 (E_RNA) where: Base-Base interactions energy: -343.058 where: short stacking energy: -128.706 Base-Backbone interact. energy: 5.556 local terms energy: -127.921398 where: bonds (distance) C4'-P energy: -20.424 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -18.094 tors. eta vs tors. theta energy: -35.545 Dist. restrs. and SS energy: 4.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -602.092931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.092931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.273779 (E_RNA) where: Base-Base interactions energy: -438.013 where: short stacking energy: -168.435 Base-Backbone interact. energy: -0.000 local terms energy: -164.260049 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -25.942 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -51.108 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: 10 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -570.147760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.147760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.483599 (E_RNA) where: Base-Base interactions energy: -427.061 where: short stacking energy: -162.784 Base-Backbone interact. energy: -0.369 local terms energy: -146.951804 where: bonds (distance) C4'-P energy: -28.146 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -43.480 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.899 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -585.449210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.449210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.552804 (E_RNA) where: Base-Base interactions energy: -426.006 where: short stacking energy: -164.553 Base-Backbone interact. energy: -0.001 local terms energy: -160.010321 where: bonds (distance) C4'-P energy: -27.068 bonds (distance) P-C4' energy: -28.221 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -24.583 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.465 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -550.398578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.398578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.677455 (E_RNA) where: Base-Base interactions energy: -412.644 where: short stacking energy: -154.879 Base-Backbone interact. energy: 1.853 local terms energy: -139.885791 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -25.210 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -38.251 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -526.091195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.091195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.706321 (E_RNA) where: Base-Base interactions energy: -387.866 where: short stacking energy: -145.039 Base-Backbone interact. energy: 0.221 local terms energy: -139.060502 where: bonds (distance) C4'-P energy: -21.299 bonds (distance) P-C4' energy: -22.022 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -19.736 tors. eta vs tors. theta energy: -41.690 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -518.253331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.253331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.267970 (E_RNA) where: Base-Base interactions energy: -375.430 where: short stacking energy: -138.119 Base-Backbone interact. energy: -1.379 local terms energy: -142.458768 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -19.200 tors. eta vs tors. theta energy: -39.409 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -502.796986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.796986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.756628 (E_RNA) where: Base-Base interactions energy: -369.142 where: short stacking energy: -139.879 Base-Backbone interact. energy: -0.505 local terms energy: -137.278854 where: bonds (distance) C4'-P energy: -22.036 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -38.564 Dist. restrs. and SS energy: 3.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.169 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -517.887198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.887198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.242683 (E_RNA) where: Base-Base interactions energy: -382.302 where: short stacking energy: -143.249 Base-Backbone interact. energy: -1.189 local terms energy: -135.751646 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -37.217 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -470.227091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.227091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.959514 (E_RNA) where: Base-Base interactions energy: -361.199 where: short stacking energy: -138.926 Base-Backbone interact. energy: -0.426 local terms energy: -115.334694 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -23.855 flat angles P-C4'-P energy: -15.290 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 6.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -467.497908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.497908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.508124 (E_RNA) where: Base-Base interactions energy: -352.397 where: short stacking energy: -128.549 Base-Backbone interact. energy: -1.522 local terms energy: -121.589187 where: bonds (distance) C4'-P energy: -21.004 bonds (distance) P-C4' energy: -15.207 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -17.249 tors. eta vs tors. theta energy: -36.953 Dist. restrs. and SS energy: 8.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -599.618701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.618701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.689503 (E_RNA) where: Base-Base interactions energy: -435.053 where: short stacking energy: -169.414 Base-Backbone interact. energy: -0.006 local terms energy: -164.631044 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -33.477 flat angles P-C4'-P energy: -26.627 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -597.416141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.416141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.568470 (E_RNA) where: Base-Base interactions energy: -437.104 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.001 local terms energy: -162.211623 where: bonds (distance) C4'-P energy: -26.472 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.749 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -558.227284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.227284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.809306 (E_RNA) where: Base-Base interactions energy: -410.281 where: short stacking energy: -153.686 Base-Backbone interact. energy: -0.502 local terms energy: -148.708725 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -31.357 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -15.637 tors. eta vs tors. theta energy: -46.986 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -544.025397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.025397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.135567 (E_RNA) where: Base-Base interactions energy: -407.963 where: short stacking energy: -159.067 Base-Backbone interact. energy: 3.357 local terms energy: -139.529929 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -27.942 flat angles C4'-P-C4' energy: -28.884 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -40.257 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: 5, replica: 9 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -514.712241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.712241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.421316 (E_RNA) where: Base-Base interactions energy: -377.157 where: short stacking energy: -131.570 Base-Backbone interact. energy: -0.640 local terms energy: -137.624524 where: bonds (distance) C4'-P energy: -27.482 bonds (distance) P-C4' energy: -24.488 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -38.464 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: 8 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -517.126464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.126464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.303205 (E_RNA) where: Base-Base interactions energy: -377.802 where: short stacking energy: -139.236 Base-Backbone interact. energy: 1.747 local terms energy: -146.248056 where: bonds (distance) C4'-P energy: -27.026 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -17.723 tors. eta vs tors. theta energy: -39.446 Dist. restrs. and SS energy: 5.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -502.986965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.986965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.820128 (E_RNA) where: Base-Base interactions energy: -361.903 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.080 local terms energy: -142.836801 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -29.988 flat angles C4'-P-C4' energy: -28.610 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -36.864 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -510.691662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.691662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.652410 (E_RNA) where: Base-Base interactions energy: -376.692 where: short stacking energy: -139.596 Base-Backbone interact. energy: 0.249 local terms energy: -136.209264 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -21.620 flat angles C4'-P-C4' energy: -30.346 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -38.729 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -497.971744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.971744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.781665 (E_RNA) where: Base-Base interactions energy: -359.188 where: short stacking energy: -131.512 Base-Backbone interact. energy: 0.337 local terms energy: -141.930315 where: bonds (distance) C4'-P energy: -23.407 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.146 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 2.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -456.302860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.302860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.265802 (E_RNA) where: Base-Base interactions energy: -337.581 where: short stacking energy: -126.175 Base-Backbone interact. energy: -1.693 local terms energy: -125.992559 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -14.829 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -17.551 tors. eta vs tors. theta energy: -34.139 Dist. restrs. and SS energy: 8.963 (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: 6 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -600.984716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.984716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.376103 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -166.163 Base-Backbone interact. energy: -0.004 local terms energy: -173.192791 where: bonds (distance) C4'-P energy: -32.219 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -36.705 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -592.830528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.830528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.111464 (E_RNA) where: Base-Base interactions energy: -423.090 where: short stacking energy: -160.833 Base-Backbone interact. energy: -0.004 local terms energy: -170.017649 where: bonds (distance) C4'-P energy: -29.696 bonds (distance) P-C4' energy: -32.741 flat angles C4'-P-C4' energy: -32.823 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -50.063 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: 2 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -545.947532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.947532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.635106 (E_RNA) where: Base-Base interactions energy: -402.289 where: short stacking energy: -158.461 Base-Backbone interact. energy: 2.573 local terms energy: -146.918777 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -28.755 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -40.886 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -566.598370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.598370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.842725 (E_RNA) where: Base-Base interactions energy: -416.581 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.072 local terms energy: -152.963341 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -28.683 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -43.767 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.774 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -515.742625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.742625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.840468 (E_RNA) where: Base-Base interactions energy: -385.291 where: short stacking energy: -141.332 Base-Backbone interact. energy: 0.783 local terms energy: -132.332867 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -24.500 flat angles C4'-P-C4' energy: -23.469 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -41.075 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: 6, replica: 9 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -511.375338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.375338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.062101 (E_RNA) where: Base-Base interactions energy: -374.981 where: short stacking energy: -137.131 Base-Backbone interact. energy: -0.228 local terms energy: -138.852667 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -22.413 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -512.184138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.184138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.687235 (E_RNA) where: Base-Base interactions energy: -376.646 where: short stacking energy: -139.787 Base-Backbone interact. energy: 0.613 local terms energy: -139.653698 where: bonds (distance) C4'-P energy: -26.372 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -37.599 Dist. restrs. and SS energy: 3.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -495.247544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.247544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.380092 (E_RNA) where: Base-Base interactions energy: -373.023 where: short stacking energy: -140.096 Base-Backbone interact. energy: -0.806 local terms energy: -124.550836 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -21.542 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -15.600 tors. eta vs tors. theta energy: -37.110 Dist. restrs. and SS energy: 3.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -492.812613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.812613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.605991 (E_RNA) where: Base-Base interactions energy: -377.321 where: short stacking energy: -139.506 Base-Backbone interact. energy: -0.080 local terms energy: -121.204462 where: bonds (distance) C4'-P energy: -29.063 bonds (distance) P-C4' energy: -15.935 flat angles C4'-P-C4' energy: -23.621 flat angles P-C4'-P energy: -16.646 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 5.793 (S_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: 70 Temperature: 1.350000 Total energy: -457.745108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.745108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.702434 (E_RNA) where: Base-Base interactions energy: -340.474 where: short stacking energy: -132.113 Base-Backbone interact. energy: -0.475 local terms energy: -123.753975 where: bonds (distance) C4'-P energy: -18.374 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -17.422 tors. eta vs tors. theta energy: -36.000 Dist. restrs. and SS energy: 6.957 (S_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: 71 Temperature: 0.900000 Total energy: -606.351054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.351054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.608691 (E_RNA) where: Base-Base interactions energy: -435.201 where: short stacking energy: -169.054 Base-Backbone interact. energy: -0.000 local terms energy: -171.407848 where: bonds (distance) C4'-P energy: -31.381 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -34.074 flat angles P-C4'-P energy: -27.606 tors. eta vs tors. theta energy: -50.834 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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -602.123476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.123476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.323398 (E_RNA) where: Base-Base interactions energy: -438.816 where: short stacking energy: -169.960 Base-Backbone interact. energy: -0.122 local terms energy: -163.385393 where: bonds (distance) C4'-P energy: -30.950 bonds (distance) P-C4' energy: -24.075 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -26.445 tors. eta vs tors. theta energy: -51.463 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: 2 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -557.525702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.525702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.099622 (E_RNA) where: Base-Base interactions energy: -407.462 where: short stacking energy: -156.117 Base-Backbone interact. energy: -0.675 local terms energy: -149.962438 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -30.132 flat angles C4'-P-C4' energy: -29.059 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -41.299 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: 4, replica: 8 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -520.232636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.232636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.199660 (E_RNA) where: Base-Base interactions energy: -385.902 where: short stacking energy: -139.355 Base-Backbone interact. energy: -0.929 local terms energy: -135.368458 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -17.929 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -24.116 tors. eta vs tors. theta energy: -38.843 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -555.679981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.679981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898961 (E_RNA) where: Base-Base interactions energy: -412.979 where: short stacking energy: -153.394 Base-Backbone interact. energy: -0.260 local terms energy: -142.784158 where: bonds (distance) C4'-P energy: -21.812 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -44.848 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -511.541136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.541136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.944879 (E_RNA) where: Base-Base interactions energy: -385.581 where: short stacking energy: -140.918 Base-Backbone interact. energy: -0.173 local terms energy: -127.191512 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -20.126 flat angles C4'-P-C4' energy: -27.207 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -509.791770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.791770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.353801 (E_RNA) where: Base-Base interactions energy: -376.600 where: short stacking energy: -142.548 Base-Backbone interact. energy: -0.376 local terms energy: -133.377847 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -18.552 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -42.451 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: 3 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -484.185263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.185263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.916357 (E_RNA) where: Base-Base interactions energy: -360.224 where: short stacking energy: -128.569 Base-Backbone interact. energy: -0.017 local terms energy: -126.675937 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -25.272 flat angles P-C4'-P energy: -14.054 tors. eta vs tors. theta energy: -38.190 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -480.189171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.189171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.242385 (E_RNA) where: Base-Base interactions energy: -351.734 where: short stacking energy: -127.514 Base-Backbone interact. energy: -0.594 local terms energy: -129.914140 where: bonds (distance) C4'-P energy: -17.658 bonds (distance) P-C4' energy: -23.966 flat angles C4'-P-C4' energy: -31.162 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 2.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -460.434296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.434296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.878371 (E_RNA) where: Base-Base interactions energy: -345.923 where: short stacking energy: -128.474 Base-Backbone interact. energy: -0.441 local terms energy: -124.514069 where: bonds (distance) C4'-P energy: -13.861 bonds (distance) P-C4' energy: -17.824 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -38.301 Dist. restrs. and SS energy: 10.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -597.026856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.026856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.566806 (E_RNA) where: Base-Base interactions energy: -438.162 where: short stacking energy: -172.839 Base-Backbone interact. energy: -0.111 local terms energy: -159.293830 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -31.028 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -49.213 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: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -592.659431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.659431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.143103 (E_RNA) where: Base-Base interactions energy: -431.842 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.003 local terms energy: -161.563300 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -50.971 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.265 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -557.617661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.617661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.868352 (E_RNA) where: Base-Base interactions energy: -412.549 where: short stacking energy: -154.646 Base-Backbone interact. energy: -0.367 local terms energy: -144.952213 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -21.721 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -43.139 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: 4, replica: 8 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -527.233332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.233332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.672356 (E_RNA) where: Base-Base interactions energy: -386.283 where: short stacking energy: -142.466 Base-Backbone interact. energy: -0.263 local terms energy: -144.126488 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -38.789 Dist. restrs. and SS energy: 3.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -540.645555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.645555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.346764 (E_RNA) where: Base-Base interactions energy: -396.472 where: short stacking energy: -147.997 Base-Backbone interact. energy: -0.359 local terms energy: -144.516160 where: bonds (distance) C4'-P energy: -22.255 bonds (distance) P-C4' energy: -29.927 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -19.531 tors. eta vs tors. theta energy: -45.143 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: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -518.507667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.507667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.881717 (E_RNA) where: Base-Base interactions energy: -383.392 where: short stacking energy: -129.891 Base-Backbone interact. energy: 1.285 local terms energy: -136.775329 where: bonds (distance) C4'-P energy: -22.970 bonds (distance) P-C4' energy: -26.970 flat angles C4'-P-C4' energy: -26.906 flat angles P-C4'-P energy: -21.418 tors. eta vs tors. theta energy: -38.510 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: 3 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -493.144888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.144888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.983522 (E_RNA) where: Base-Base interactions energy: -367.894 where: short stacking energy: -131.758 Base-Backbone interact. energy: -0.060 local terms energy: -130.028991 where: bonds (distance) C4'-P energy: -29.173 bonds (distance) P-C4' energy: -20.076 flat angles C4'-P-C4' energy: -25.544 flat angles P-C4'-P energy: -14.306 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 4.839 (S_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: -499.103634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.103634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.545659 (E_RNA) where: Base-Base interactions energy: -365.347 where: short stacking energy: -126.347 Base-Backbone interact. energy: -0.395 local terms energy: -134.803418 where: bonds (distance) C4'-P energy: -19.095 bonds (distance) P-C4' energy: -23.514 flat angles C4'-P-C4' energy: -31.292 flat angles P-C4'-P energy: -22.585 tors. eta vs tors. theta energy: -38.318 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -486.593750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.593750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.720620 (E_RNA) where: Base-Base interactions energy: -360.086 where: short stacking energy: -135.846 Base-Backbone interact. energy: -0.097 local terms energy: -127.537578 where: bonds (distance) C4'-P energy: -17.214 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -30.820 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -36.990 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -477.883797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.883797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.436276 (E_RNA) where: Base-Base interactions energy: -361.566 where: short stacking energy: -132.976 Base-Backbone interact. energy: -0.597 local terms energy: -124.273650 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -26.199 flat angles P-C4'-P energy: -17.770 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 8.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -595.278198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.278198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.368857 (E_RNA) where: Base-Base interactions energy: -436.159 where: short stacking energy: -167.925 Base-Backbone interact. energy: -0.168 local terms energy: -159.042317 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -51.077 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -589.495600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.495600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.091248 (E_RNA) where: Base-Base interactions energy: -427.561 where: short stacking energy: -171.228 Base-Backbone interact. energy: -0.000 local terms energy: -162.530225 where: bonds (distance) C4'-P energy: -27.220 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -551.422810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.422810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.972496 (E_RNA) where: Base-Base interactions energy: -403.120 where: short stacking energy: -155.182 Base-Backbone interact. energy: -1.830 local terms energy: -147.022637 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -26.160 flat angles C4'-P-C4' energy: -30.821 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -40.023 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: 8 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -533.268105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.268105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.545156 (E_RNA) where: Base-Base interactions energy: -388.855 where: short stacking energy: -144.198 Base-Backbone interact. energy: -0.434 local terms energy: -145.218790 where: bonds (distance) C4'-P energy: -26.136 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -40.779 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.962 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -548.206142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.206142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.485840 (E_RNA) where: Base-Base interactions energy: -393.767 where: short stacking energy: -142.498 Base-Backbone interact. energy: -0.535 local terms energy: -155.168840 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -34.421 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.986 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -520.257151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.257151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.425352 (E_RNA) where: Base-Base interactions energy: -380.615 where: short stacking energy: -138.398 Base-Backbone interact. energy: -0.090 local terms energy: -140.720452 where: bonds (distance) C4'-P energy: -27.907 bonds (distance) P-C4' energy: -25.910 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -508.117572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.117572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.181732 (E_RNA) where: Base-Base interactions energy: -377.071 where: short stacking energy: -139.506 Base-Backbone interact. energy: 0.230 local terms energy: -134.340249 where: bonds (distance) C4'-P energy: -26.309 bonds (distance) P-C4' energy: -21.049 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -485.201712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.201712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.510034 (E_RNA) where: Base-Base interactions energy: -366.698 where: short stacking energy: -135.595 Base-Backbone interact. energy: -0.211 local terms energy: -121.600801 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -19.481 flat angles P-C4'-P energy: -14.519 tors. eta vs tors. theta energy: -38.649 Dist. restrs. and SS energy: 3.308 (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: 4 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -479.938950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.938950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.097574 (E_RNA) where: Base-Base interactions energy: -357.950 where: short stacking energy: -122.389 Base-Backbone interact. energy: -0.394 local terms energy: -122.753391 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -17.098 flat angles C4'-P-C4' energy: -27.181 flat angles P-C4'-P energy: -18.878 tors. eta vs tors. theta energy: -33.989 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -470.198172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.198172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.291947 (E_RNA) where: Base-Base interactions energy: -358.229 where: short stacking energy: -128.356 Base-Backbone interact. energy: -0.596 local terms energy: -115.466318 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -20.634 flat angles C4'-P-C4' energy: -22.089 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -37.568 Dist. restrs. and SS energy: 4.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -605.900339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.900339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.996481 (E_RNA) where: Base-Base interactions energy: -437.335 where: short stacking energy: -166.296 Base-Backbone interact. energy: -0.000 local terms energy: -168.660912 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -51.888 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -598.493386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.493386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.041505 (E_RNA) where: Base-Base interactions energy: -433.485 where: short stacking energy: -171.315 Base-Backbone interact. energy: -0.042 local terms energy: -165.515080 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -35.439 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -50.571 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -547.414346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.414346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.665594 (E_RNA) where: Base-Base interactions energy: -402.835 where: short stacking energy: -150.064 Base-Backbone interact. energy: 0.176 local terms energy: -145.006448 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -28.760 flat angles C4'-P-C4' energy: -28.136 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -40.442 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: 4, replica: 8 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -536.123644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.123644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.156218 (E_RNA) where: Base-Base interactions energy: -397.497 where: short stacking energy: -151.660 Base-Backbone interact. energy: 0.658 local terms energy: -140.317029 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -23.270 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -37.387 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -548.782882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.782882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.295305 (E_RNA) where: Base-Base interactions energy: -408.412 where: short stacking energy: -150.528 Base-Backbone interact. energy: -0.037 local terms energy: -144.228544 where: bonds (distance) C4'-P energy: -24.668 bonds (distance) P-C4' energy: -21.814 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -20.558 tors. eta vs tors. theta energy: -46.576 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -517.573169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.573169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.716454 (E_RNA) where: Base-Base interactions energy: -381.811 where: short stacking energy: -138.121 Base-Backbone interact. energy: -0.836 local terms energy: -139.068583 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -23.480 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -21.906 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 4.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -508.662239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.662239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.087915 (E_RNA) where: Base-Base interactions energy: -370.544 where: short stacking energy: -137.859 Base-Backbone interact. energy: -0.854 local terms energy: -140.689671 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -32.366 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -37.952 Dist. restrs. and SS energy: 3.426 (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: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -485.194470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.194470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.653396 (E_RNA) where: Base-Base interactions energy: -356.598 where: short stacking energy: -130.072 Base-Backbone interact. energy: -0.650 local terms energy: -130.405390 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -18.245 tors. eta vs tors. theta energy: -39.002 Dist. restrs. and SS energy: 2.459 (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: 4 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -488.307159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.307159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.773846 (E_RNA) where: Base-Base interactions energy: -363.093 where: short stacking energy: -138.391 Base-Backbone interact. energy: -0.504 local terms energy: -128.177417 where: bonds (distance) C4'-P energy: -17.997 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -26.889 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 3.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -461.796000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.796000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.734614 (E_RNA) where: Base-Base interactions energy: -351.530 where: short stacking energy: -134.098 Base-Backbone interact. energy: 0.124 local terms energy: -113.329193 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -18.062 flat angles C4'-P-C4' energy: -17.167 flat angles P-C4'-P energy: -14.995 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 2.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -600.265841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.265841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.655211 (E_RNA) where: Base-Base interactions energy: -432.414 where: short stacking energy: -169.759 Base-Backbone interact. energy: -0.007 local terms energy: -168.234430 where: bonds (distance) C4'-P energy: -28.755 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -51.154 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: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -594.180409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.180409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.324501 (E_RNA) where: Base-Base interactions energy: -434.692 where: short stacking energy: -165.747 Base-Backbone interact. energy: -0.001 local terms energy: -159.631646 where: bonds (distance) C4'-P energy: -26.842 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: -50.142 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: 2 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -548.484109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.484109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.988911 (E_RNA) where: Base-Base interactions energy: -408.974 where: short stacking energy: -151.938 Base-Backbone interact. energy: 5.037 local terms energy: -145.052470 where: bonds (distance) C4'-P energy: -27.941 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -38.258 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -553.573887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.573887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.936963 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -156.159 Base-Backbone interact. energy: -0.209 local terms energy: -159.684567 where: bonds (distance) C4'-P energy: -29.680 bonds (distance) P-C4' energy: -29.601 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -44.989 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.687 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -538.508926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.508926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.972750 (E_RNA) where: Base-Base interactions energy: -395.077 where: short stacking energy: -147.858 Base-Backbone interact. energy: -0.248 local terms energy: -143.648228 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -24.050 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -42.041 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: 3 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -507.076893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.076893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.140834 (E_RNA) where: Base-Base interactions energy: -367.516 where: short stacking energy: -137.980 Base-Backbone interact. energy: -0.434 local terms energy: -140.190120 where: bonds (distance) C4'-P energy: -26.241 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -28.689 flat angles P-C4'-P energy: -18.258 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -500.626420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.626420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.350621 (E_RNA) where: Base-Base interactions energy: -373.095 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.466 local terms energy: -128.789557 where: bonds (distance) C4'-P energy: -31.624 bonds (distance) P-C4' energy: -14.847 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -36.121 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -507.228334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.228334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.785655 (E_RNA) where: Base-Base interactions energy: -374.528 where: short stacking energy: -135.501 Base-Backbone interact. energy: -0.114 local terms energy: -134.143469 where: bonds (distance) C4'-P energy: -25.968 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -27.705 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -37.748 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -488.451860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.451860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.512821 (E_RNA) where: Base-Base interactions energy: -351.692 where: short stacking energy: -128.351 Base-Backbone interact. energy: -0.271 local terms energy: -138.549118 where: bonds (distance) C4'-P energy: -24.772 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -37.054 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -449.275249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.275249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.146851 (E_RNA) where: Base-Base interactions energy: -329.042 where: short stacking energy: -119.108 Base-Backbone interact. energy: -0.057 local terms energy: -123.047861 where: bonds (distance) C4'-P energy: -21.687 bonds (distance) P-C4' energy: -26.316 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -14.759 tors. eta vs tors. theta energy: -35.065 Dist. restrs. and SS energy: 2.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -597.157043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.157043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.336056 (E_RNA) where: Base-Base interactions energy: -432.418 where: short stacking energy: -166.972 Base-Backbone interact. energy: -0.000 local terms energy: -165.169472 where: bonds (distance) C4'-P energy: -27.989 bonds (distance) P-C4' energy: -31.137 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -594.187956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.187956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.307175 (E_RNA) where: Base-Base interactions energy: -436.005 where: short stacking energy: -168.974 Base-Backbone interact. energy: -0.000 local terms energy: -158.301770 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -21.048 flat angles C4'-P-C4' energy: -33.592 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -49.050 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: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -559.753531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.753531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.961689 (E_RNA) where: Base-Base interactions energy: -408.350 where: short stacking energy: -154.747 Base-Backbone interact. energy: -0.546 local terms energy: -153.239070 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.174 flat angles C4'-P-C4' energy: -31.168 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -44.378 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.173 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -536.927346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.927346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.165618 (E_RNA) where: Base-Base interactions energy: -390.502 where: short stacking energy: -147.068 Base-Backbone interact. energy: 0.059 local terms energy: -147.722706 where: bonds (distance) C4'-P energy: -21.823 bonds (distance) P-C4' energy: -31.534 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -39.876 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -517.676673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.676673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.978983 (E_RNA) where: Base-Base interactions energy: -383.601 where: short stacking energy: -141.352 Base-Backbone interact. energy: 1.383 local terms energy: -136.760862 where: bonds (distance) C4'-P energy: -22.288 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -21.364 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -538.428323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.428323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.163987 (E_RNA) where: Base-Base interactions energy: -388.993 where: short stacking energy: -142.076 Base-Backbone interact. energy: -0.688 local terms energy: -149.482620 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -32.253 flat angles C4'-P-C4' energy: -29.141 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -41.146 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: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -495.642230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.642230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.564445 (E_RNA) where: Base-Base interactions energy: -367.776 where: short stacking energy: -132.986 Base-Backbone interact. energy: -0.370 local terms energy: -130.417953 where: bonds (distance) C4'-P energy: -22.951 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -28.959 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -35.339 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -486.823337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.823337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.077994 (E_RNA) where: Base-Base interactions energy: -378.467 where: short stacking energy: -140.754 Base-Backbone interact. energy: 0.184 local terms energy: -112.795292 where: bonds (distance) C4'-P energy: -14.264 bonds (distance) P-C4' energy: -18.568 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -20.564 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 4.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -466.648772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.648772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.832788 (E_RNA) where: Base-Base interactions energy: -337.871 where: short stacking energy: -124.316 Base-Backbone interact. energy: -0.207 local terms energy: -130.754840 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -21.827 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -35.049 Dist. restrs. and SS energy: 2.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -493.994833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.994833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.223657 (E_RNA) where: Base-Base interactions energy: -370.116 where: short stacking energy: -133.456 Base-Backbone interact. energy: -0.413 local terms energy: -124.694833 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -21.508 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -38.280 Dist. restrs. and SS energy: 1.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -596.339200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.339200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.639383 (E_RNA) where: Base-Base interactions energy: -428.262 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.239 local terms energy: -168.137658 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -30.197 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -51.565 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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -586.872638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.872638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.069385 (E_RNA) where: Base-Base interactions energy: -425.312 where: short stacking energy: -163.785 Base-Backbone interact. energy: -0.000 local terms energy: -161.757320 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -26.385 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -50.619 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -563.878607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.878607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.178648 (E_RNA) where: Base-Base interactions energy: -409.950 where: short stacking energy: -147.584 Base-Backbone interact. energy: -0.908 local terms energy: -153.481802 where: bonds (distance) C4'-P energy: -30.444 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -527.813760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.813760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.488523 (E_RNA) where: Base-Base interactions energy: -392.627 where: short stacking energy: -141.631 Base-Backbone interact. energy: 1.663 local terms energy: -138.525206 where: bonds (distance) C4'-P energy: -30.804 bonds (distance) P-C4' energy: -21.321 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -39.278 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -545.857991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.857991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.334394 (E_RNA) where: Base-Base interactions energy: -398.910 where: short stacking energy: -144.759 Base-Backbone interact. energy: -0.517 local terms energy: -146.907419 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -28.726 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -41.502 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -505.450648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.450648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.034979 (E_RNA) where: Base-Base interactions energy: -374.951 where: short stacking energy: -134.203 Base-Backbone interact. energy: 9.259 local terms energy: -140.343051 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -38.625 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -495.893006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.893006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.217273 (E_RNA) where: Base-Base interactions energy: -358.567 where: short stacking energy: -137.100 Base-Backbone interact. energy: 0.969 local terms energy: -139.619020 where: bonds (distance) C4'-P energy: -29.324 bonds (distance) P-C4' energy: -24.011 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -39.736 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -484.538627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.538627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.219313 (E_RNA) where: Base-Base interactions energy: -361.062 where: short stacking energy: -143.074 Base-Backbone interact. energy: -1.893 local terms energy: -126.264085 where: bonds (distance) C4'-P energy: -21.257 bonds (distance) P-C4' energy: -20.088 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 4.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -505.315920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.315920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.749970 (E_RNA) where: Base-Base interactions energy: -384.747 where: short stacking energy: -132.563 Base-Backbone interact. energy: 0.598 local terms energy: -121.601115 where: bonds (distance) C4'-P energy: -20.238 bonds (distance) P-C4' energy: -19.824 flat angles C4'-P-C4' energy: -29.663 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -39.331 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -488.215346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.215346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.334219 (E_RNA) where: Base-Base interactions energy: -372.431 where: short stacking energy: -138.090 Base-Backbone interact. energy: -0.447 local terms energy: -116.456370 where: bonds (distance) C4'-P energy: -16.832 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -21.423 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -36.466 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -592.660226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.660226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.804188 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -174.301 Base-Backbone interact. energy: -0.044 local terms energy: -159.205920 where: bonds (distance) C4'-P energy: -23.294 bonds (distance) P-C4' energy: -29.772 flat angles C4'-P-C4' energy: -30.927 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -588.446123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.446123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.794403 (E_RNA) where: Base-Base interactions energy: -429.943 where: short stacking energy: -169.613 Base-Backbone interact. energy: -0.016 local terms energy: -158.834884 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -50.688 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: 3 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -530.743050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.743050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.341026 (E_RNA) where: Base-Base interactions energy: -388.991 where: short stacking energy: -141.346 Base-Backbone interact. energy: -0.392 local terms energy: -142.957863 where: bonds (distance) C4'-P energy: -27.849 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -20.188 tors. eta vs tors. theta energy: -38.179 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -559.562686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.562686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.965586 (E_RNA) where: Base-Base interactions energy: -402.180 where: short stacking energy: -152.987 Base-Backbone interact. energy: -0.762 local terms energy: -157.977641 where: bonds (distance) C4'-P energy: -27.823 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -31.456 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.954 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -536.087339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.087339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.015051 (E_RNA) where: Base-Base interactions energy: -392.058 where: short stacking energy: -146.309 Base-Backbone interact. energy: 4.742 local terms energy: -149.699271 where: bonds (distance) C4'-P energy: -24.391 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -33.554 flat angles P-C4'-P energy: -22.885 tors. eta vs tors. theta energy: -43.378 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -493.069374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.069374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.515134 (E_RNA) where: Base-Base interactions energy: -381.223 where: short stacking energy: -137.426 Base-Backbone interact. energy: 3.782 local terms energy: -116.074042 where: bonds (distance) C4'-P energy: -9.237 bonds (distance) P-C4' energy: -27.816 flat angles C4'-P-C4' energy: -27.962 flat angles P-C4'-P energy: -14.295 tors. eta vs tors. theta energy: -36.764 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: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -507.058617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.058617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.510282 (E_RNA) where: Base-Base interactions energy: -372.828 where: short stacking energy: -138.037 Base-Backbone interact. energy: 0.096 local terms energy: -138.778799 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -26.220 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -15.819 tors. eta vs tors. theta energy: -38.212 Dist. restrs. and SS energy: 4.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -477.471627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.471627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.730186 (E_RNA) where: Base-Base interactions energy: -355.447 where: short stacking energy: -131.670 Base-Backbone interact. energy: -1.335 local terms energy: -124.948829 where: bonds (distance) C4'-P energy: -21.439 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -36.130 Dist. restrs. and SS energy: 4.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -484.340337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.340337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.684248 (E_RNA) where: Base-Base interactions energy: -355.671 where: short stacking energy: -141.064 Base-Backbone interact. energy: -0.022 local terms energy: -132.990472 where: bonds (distance) C4'-P energy: -24.983 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -24.087 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -37.827 Dist. restrs. and SS energy: 4.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -503.065353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.065353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.469517 (E_RNA) where: Base-Base interactions energy: -374.280 where: short stacking energy: -141.132 Base-Backbone interact. energy: -0.619 local terms energy: -129.569969 where: bonds (distance) C4'-P energy: -18.914 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.782 tors. eta vs tors. theta energy: -36.259 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -597.178070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.178070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.521919 (E_RNA) where: Base-Base interactions energy: -431.029 where: short stacking energy: -169.784 Base-Backbone interact. energy: -0.168 local terms energy: -166.324804 where: bonds (distance) C4'-P energy: -26.358 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -33.035 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -52.513 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -593.543930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.543930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.785426 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -170.649 Base-Backbone interact. energy: -0.012 local terms energy: -156.737603 where: bonds (distance) C4'-P energy: -21.066 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -33.518 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: -50.544 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: 3 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -533.433003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.433003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.980574 (E_RNA) where: Base-Base interactions energy: -381.992 where: short stacking energy: -141.649 Base-Backbone interact. energy: -0.181 local terms energy: -153.806811 where: bonds (distance) C4'-P energy: -26.311 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -41.149 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -542.428341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.428341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.283012 (E_RNA) where: Base-Base interactions energy: -401.441 where: short stacking energy: -150.637 Base-Backbone interact. energy: 4.139 local terms energy: -145.981063 where: bonds (distance) C4'-P energy: -24.500 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -40.113 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: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -553.029557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.029557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.489830 (E_RNA) where: Base-Base interactions energy: -409.750 where: short stacking energy: -155.004 Base-Backbone interact. energy: 1.270 local terms energy: -146.833821 where: bonds (distance) C4'-P energy: -22.327 bonds (distance) P-C4' energy: -30.287 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -47.100 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.824 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -511.544609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.544609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.909476 (E_RNA) where: Base-Base interactions energy: -383.818 where: short stacking energy: -140.349 Base-Backbone interact. energy: 2.476 local terms energy: -131.567785 where: bonds (distance) C4'-P energy: -21.940 bonds (distance) P-C4' energy: -29.123 flat angles C4'-P-C4' energy: -26.809 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -34.183 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -489.541328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.541328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.472756 (E_RNA) where: Base-Base interactions energy: -359.909 where: short stacking energy: -132.946 Base-Backbone interact. energy: 0.687 local terms energy: -131.251681 where: bonds (distance) C4'-P energy: -20.497 bonds (distance) P-C4' energy: -27.176 flat angles C4'-P-C4' energy: -24.854 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -38.163 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -475.908866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.908866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.034509 (E_RNA) where: Base-Base interactions energy: -353.463 where: short stacking energy: -128.367 Base-Backbone interact. energy: -0.161 local terms energy: -124.411170 where: bonds (distance) C4'-P energy: -19.384 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -17.890 tors. eta vs tors. theta energy: -36.030 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -486.699368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.699368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.220670 (E_RNA) where: Base-Base interactions energy: -373.800 where: short stacking energy: -136.247 Base-Backbone interact. energy: 1.924 local terms energy: -118.344631 where: bonds (distance) C4'-P energy: -16.016 bonds (distance) P-C4' energy: -17.228 flat angles C4'-P-C4' energy: -26.203 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -36.988 Dist. restrs. and SS energy: 3.521 (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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -497.411705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.411705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.653224 (E_RNA) where: Base-Base interactions energy: -364.120 where: short stacking energy: -138.570 Base-Backbone interact. energy: -0.729 local terms energy: -133.804056 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -28.711 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -37.622 Dist. restrs. and SS energy: 1.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -594.906801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.906801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.187481 (E_RNA) where: Base-Base interactions energy: -429.653 where: short stacking energy: -165.405 Base-Backbone interact. energy: -0.242 local terms energy: -165.292550 where: bonds (distance) C4'-P energy: -30.880 bonds (distance) P-C4' energy: -23.396 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -595.174581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.174581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.401988 (E_RNA) where: Base-Base interactions energy: -432.255 where: short stacking energy: -165.427 Base-Backbone interact. energy: -0.001 local terms energy: -163.146115 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.913 flat angles C4'-P-C4' energy: -30.123 flat angles P-C4'-P energy: -23.441 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: 3, replica: 2 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -544.052404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.052404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.595767 (E_RNA) where: Base-Base interactions energy: -392.818 where: short stacking energy: -147.765 Base-Backbone interact. energy: -0.096 local terms energy: -151.681114 where: bonds (distance) C4'-P energy: -28.997 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -21.946 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -515.946228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.946228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.478311 (E_RNA) where: Base-Base interactions energy: -379.979 where: short stacking energy: -142.155 Base-Backbone interact. energy: 0.742 local terms energy: -140.241168 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -27.334 flat angles C4'-P-C4' energy: -28.964 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -40.231 Dist. restrs. and SS energy: 3.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -529.793079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.793079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.224473 (E_RNA) where: Base-Base interactions energy: -391.739 where: short stacking energy: -146.235 Base-Backbone interact. energy: -1.148 local terms energy: -138.339780 where: bonds (distance) C4'-P energy: -26.336 bonds (distance) P-C4' energy: -23.589 flat angles C4'-P-C4' energy: -27.285 flat angles P-C4'-P energy: -21.474 tors. eta vs tors. theta energy: -39.657 Dist. restrs. and SS energy: 1.431 (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: 10 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -546.818779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.818779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.873977 (E_RNA) where: Base-Base interactions energy: -399.118 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.703 local terms energy: -148.053025 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -20.756 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -21.130 tors. eta vs tors. theta energy: -45.860 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -494.907433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.907433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.192667 (E_RNA) where: Base-Base interactions energy: -369.337 where: short stacking energy: -137.995 Base-Backbone interact. energy: 0.355 local terms energy: -129.210658 where: bonds (distance) C4'-P energy: -26.087 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -30.204 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -35.444 Dist. restrs. and SS energy: 3.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -483.489782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.489782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.809010 (E_RNA) where: Base-Base interactions energy: -364.650 where: short stacking energy: -134.595 Base-Backbone interact. energy: 3.928 local terms energy: -129.498372 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -20.760 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -34.782 Dist. restrs. and SS energy: 6.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.411 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -489.983506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.983506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.260601 (E_RNA) where: Base-Base interactions energy: -358.833 where: short stacking energy: -137.938 Base-Backbone interact. energy: -2.403 local terms energy: -130.024316 where: bonds (distance) C4'-P energy: -16.389 bonds (distance) P-C4' energy: -29.909 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -38.492 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -461.222932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.222932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.727883 (E_RNA) where: Base-Base interactions energy: -339.036 where: short stacking energy: -126.988 Base-Backbone interact. energy: -0.475 local terms energy: -126.216725 where: bonds (distance) C4'-P energy: -18.356 bonds (distance) P-C4' energy: -28.388 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 4.505 (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: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -591.978075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.978075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.034537 (E_RNA) where: Base-Base interactions energy: -435.540 where: short stacking energy: -163.756 Base-Backbone interact. energy: -0.005 local terms energy: -156.489626 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -26.891 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -52.771 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: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -587.829884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.829884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.061472 (E_RNA) where: Base-Base interactions energy: -426.174 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.122 local terms energy: -161.765683 where: bonds (distance) C4'-P energy: -25.427 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -51.055 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -552.226332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.226332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.432883 (E_RNA) where: Base-Base interactions energy: -412.358 where: short stacking energy: -154.930 Base-Backbone interact. energy: 1.441 local terms energy: -141.515805 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -19.351 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -539.826427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.826427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.516035 (E_RNA) where: Base-Base interactions energy: -394.393 where: short stacking energy: -147.336 Base-Backbone interact. energy: -0.670 local terms energy: -145.452950 where: bonds (distance) C4'-P energy: -22.212 bonds (distance) P-C4' energy: -28.448 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -40.882 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: 5, replica: 3 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -513.729711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.729711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.441648 (E_RNA) where: Base-Base interactions energy: -370.824 where: short stacking energy: -138.213 Base-Backbone interact. energy: -1.076 local terms energy: -148.541977 where: bonds (distance) C4'-P energy: -29.207 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -42.506 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -544.292914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.292914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.748187 (E_RNA) where: Base-Base interactions energy: -402.104 where: short stacking energy: -148.740 Base-Backbone interact. energy: -0.346 local terms energy: -143.582842 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -21.609 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.285 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -493.859098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.859098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.030941 (E_RNA) where: Base-Base interactions energy: -364.913 where: short stacking energy: -138.923 Base-Backbone interact. energy: 0.866 local terms energy: -133.983881 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -29.189 flat angles C4'-P-C4' energy: -25.036 flat angles P-C4'-P energy: -21.519 tors. eta vs tors. theta energy: -37.972 Dist. restrs. and SS energy: 4.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -506.347822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.347822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.512280 (E_RNA) where: Base-Base interactions energy: -370.895 where: short stacking energy: -131.908 Base-Backbone interact. energy: 1.096 local terms energy: -137.713249 where: bonds (distance) C4'-P energy: -17.887 bonds (distance) P-C4' energy: -31.619 flat angles C4'-P-C4' energy: -29.849 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -35.963 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -480.666965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.666965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.495855 (E_RNA) where: Base-Base interactions energy: -360.086 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.345 local terms energy: -123.064832 where: bonds (distance) C4'-P energy: -18.986 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -21.298 tors. eta vs tors. theta energy: -35.991 Dist. restrs. and SS energy: 2.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -407.996158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.996158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.143187 (E_RNA) where: Base-Base interactions energy: -302.959 where: short stacking energy: -112.703 Base-Backbone interact. energy: -0.294 local terms energy: -109.889527 where: bonds (distance) C4'-P energy: -18.831 bonds (distance) P-C4' energy: -22.400 flat angles C4'-P-C4' energy: -25.986 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -33.094 Dist. restrs. and SS energy: 5.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -604.575389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.575389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.892779 (E_RNA) where: Base-Base interactions energy: -438.805 where: short stacking energy: -168.607 Base-Backbone interact. energy: -0.002 local terms energy: -166.315204 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -28.363 flat angles C4'-P-C4' energy: -29.980 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -51.505 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.230 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -581.627495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.627495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.802284 (E_RNA) where: Base-Base interactions energy: -426.219 where: short stacking energy: -162.458 Base-Backbone interact. energy: -0.001 local terms energy: -155.581601 where: bonds (distance) C4'-P energy: -23.635 bonds (distance) P-C4' energy: -32.157 flat angles C4'-P-C4' energy: -30.159 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -46.991 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: 2 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -557.730712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.730712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.284417 (E_RNA) where: Base-Base interactions energy: -407.945 where: short stacking energy: -154.179 Base-Backbone interact. energy: 1.034 local terms energy: -153.075208 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -25.485 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -41.618 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.702 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -542.885104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.885104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.281073 (E_RNA) where: Base-Base interactions energy: -401.752 where: short stacking energy: -149.198 Base-Backbone interact. energy: -1.425 local terms energy: -141.104027 where: bonds (distance) C4'-P energy: -18.998 bonds (distance) P-C4' energy: -29.870 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -22.089 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -560.290597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.290597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.631736 (E_RNA) where: Base-Base interactions energy: -411.863 where: short stacking energy: -147.718 Base-Backbone interact. energy: 0.205 local terms energy: -148.973681 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -32.746 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -46.865 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -514.731221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.731221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.860025 (E_RNA) where: Base-Base interactions energy: -379.175 where: short stacking energy: -143.886 Base-Backbone interact. energy: -0.310 local terms energy: -138.374676 where: bonds (distance) C4'-P energy: -24.431 bonds (distance) P-C4' energy: -24.175 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -37.078 Dist. restrs. and SS energy: 3.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -497.263525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.263525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.939176 (E_RNA) where: Base-Base interactions energy: -368.900 where: short stacking energy: -142.112 Base-Backbone interact. energy: -0.079 local terms energy: -132.960017 where: bonds (distance) C4'-P energy: -26.209 bonds (distance) P-C4' energy: -19.767 flat angles C4'-P-C4' energy: -23.449 flat angles P-C4'-P energy: -27.974 tors. eta vs tors. theta energy: -35.561 Dist. restrs. and SS energy: 4.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -501.196571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.196571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.202386 (E_RNA) where: Base-Base interactions energy: -378.132 where: short stacking energy: -141.123 Base-Backbone interact. energy: -1.084 local terms energy: -129.985964 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -22.685 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -35.438 Dist. restrs. and SS energy: 8.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -493.810914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.810914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.322305 (E_RNA) where: Base-Base interactions energy: -375.306 where: short stacking energy: -135.178 Base-Backbone interact. energy: 0.241 local terms energy: -121.257896 where: bonds (distance) C4'-P energy: -18.497 bonds (distance) P-C4' energy: -15.154 flat angles C4'-P-C4' energy: -27.324 flat angles P-C4'-P energy: -18.950 tors. eta vs tors. theta energy: -41.332 Dist. restrs. and SS energy: 2.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -442.112037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.112037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.303927 (E_RNA) where: Base-Base interactions energy: -335.611 where: short stacking energy: -120.213 Base-Backbone interact. energy: -0.105 local terms energy: -110.588009 where: bonds (distance) C4'-P energy: -15.964 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -24.062 flat angles P-C4'-P energy: -16.295 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 4.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -598.345512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.345512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.754397 (E_RNA) where: Base-Base interactions energy: -436.269 where: short stacking energy: -168.354 Base-Backbone interact. energy: -0.001 local terms energy: -162.484103 where: bonds (distance) C4'-P energy: -27.106 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -33.219 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -584.869597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.869597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.297636 (E_RNA) where: Base-Base interactions energy: -428.492 where: short stacking energy: -163.547 Base-Backbone interact. energy: -0.001 local terms energy: -156.804658 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -50.665 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -552.812828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.812828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.134366 (E_RNA) where: Base-Base interactions energy: -411.310 where: short stacking energy: -153.558 Base-Backbone interact. energy: 0.933 local terms energy: -142.757414 where: bonds (distance) C4'-P energy: -26.823 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -30.871 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -38.886 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: 83 Temperature: 1.050000 Total energy: -564.306463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.306463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.970249 (E_RNA) where: Base-Base interactions energy: -413.064 where: short stacking energy: -151.813 Base-Backbone interact. energy: -0.319 local terms energy: -151.587387 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -25.493 tors. eta vs tors. theta energy: -46.718 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: 5, replica: 8 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -527.326484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.326484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.555783 (E_RNA) where: Base-Base interactions energy: -393.036 where: short stacking energy: -142.271 Base-Backbone interact. energy: -0.757 local terms energy: -134.762980 where: bonds (distance) C4'-P energy: -23.603 bonds (distance) P-C4' energy: -24.552 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -22.423 tors. eta vs tors. theta energy: -39.559 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: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -516.437699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.437699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.947792 (E_RNA) where: Base-Base interactions energy: -384.708 where: short stacking energy: -144.284 Base-Backbone interact. energy: -0.077 local terms energy: -134.162509 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.847 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -478.657618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.657618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.271331 (E_RNA) where: Base-Base interactions energy: -359.924 where: short stacking energy: -134.825 Base-Backbone interact. energy: -0.212 local terms energy: -120.135222 where: bonds (distance) C4'-P energy: -20.465 bonds (distance) P-C4' energy: -17.602 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -17.961 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -500.067299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.067299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.286666 (E_RNA) where: Base-Base interactions energy: -377.998 where: short stacking energy: -128.891 Base-Backbone interact. energy: 0.191 local terms energy: -125.479691 where: bonds (distance) C4'-P energy: -20.669 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -38.362 Dist. restrs. and SS energy: 3.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -464.022145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.022145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.567056 (E_RNA) where: Base-Base interactions energy: -353.076 where: short stacking energy: -122.520 Base-Backbone interact. energy: 2.431 local terms energy: -115.922068 where: bonds (distance) C4'-P energy: -21.803 bonds (distance) P-C4' energy: -26.852 flat angles C4'-P-C4' energy: -20.605 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -31.965 Dist. restrs. and SS energy: 2.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -456.347378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.347378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.316185 (E_RNA) where: Base-Base interactions energy: -339.001 where: short stacking energy: -131.395 Base-Backbone interact. energy: -0.688 local terms energy: -125.627765 where: bonds (distance) C4'-P energy: -22.868 bonds (distance) P-C4' energy: -20.210 flat angles C4'-P-C4' energy: -29.501 flat angles P-C4'-P energy: -14.208 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 8.969 (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: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -600.833508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.833508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.136812 (E_RNA) where: Base-Base interactions energy: -438.491 where: short stacking energy: -170.339 Base-Backbone interact. energy: -0.002 local terms energy: -162.643828 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.208 tors. eta vs tors. theta energy: -49.044 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: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -580.164425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707064 (E_RNA) where: Base-Base interactions energy: -427.184 where: short stacking energy: -167.163 Base-Backbone interact. energy: -0.005 local terms energy: -153.518331 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -26.780 flat angles C4'-P-C4' energy: -25.258 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -49.220 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: 3, replica: 10 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -577.361293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.361293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.893065 (E_RNA) where: Base-Base interactions energy: -423.875 where: short stacking energy: -157.225 Base-Backbone interact. energy: -0.321 local terms energy: -153.697005 where: bonds (distance) C4'-P energy: -29.766 bonds (distance) P-C4' energy: -22.737 flat angles C4'-P-C4' energy: -33.900 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -43.646 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: 4, replica: 2 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -545.136612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.136612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.802687 (E_RNA) where: Base-Base interactions energy: -401.887 where: short stacking energy: -155.787 Base-Backbone interact. energy: -0.828 local terms energy: -143.087121 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -30.228 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -42.429 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: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -515.681170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.681170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.137798 (E_RNA) where: Base-Base interactions energy: -387.660 where: short stacking energy: -142.966 Base-Backbone interact. energy: -0.284 local terms energy: -131.193984 where: bonds (distance) C4'-P energy: -28.656 bonds (distance) P-C4' energy: -14.545 flat angles C4'-P-C4' energy: -30.983 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -33.710 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -533.521884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.521884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.056769 (E_RNA) where: Base-Base interactions energy: -392.092 where: short stacking energy: -138.764 Base-Backbone interact. energy: -0.795 local terms energy: -142.169099 where: bonds (distance) C4'-P energy: -22.765 bonds (distance) P-C4' energy: -28.853 flat angles C4'-P-C4' energy: -30.171 flat angles P-C4'-P energy: -22.069 tors. eta vs tors. theta energy: -38.311 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -496.260952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.260952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.361441 (E_RNA) where: Base-Base interactions energy: -369.837 where: short stacking energy: -134.969 Base-Backbone interact. energy: 0.530 local terms energy: -130.054161 where: bonds (distance) C4'-P energy: -22.768 bonds (distance) P-C4' energy: -24.793 flat angles C4'-P-C4' energy: -24.995 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -37.665 Dist. restrs. and SS energy: 3.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -495.252904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.252904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.792875 (E_RNA) where: Base-Base interactions energy: -368.352 where: short stacking energy: -130.381 Base-Backbone interact. energy: -0.784 local terms energy: -127.657556 where: bonds (distance) C4'-P energy: -16.818 bonds (distance) P-C4' energy: -20.605 flat angles C4'-P-C4' energy: -30.215 flat angles P-C4'-P energy: -21.927 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -466.096025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.096025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.127892 (E_RNA) where: Base-Base interactions energy: -348.135 where: short stacking energy: -124.261 Base-Backbone interact. energy: 0.230 local terms energy: -120.222467 where: bonds (distance) C4'-P energy: -18.251 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -22.414 flat angles P-C4'-P energy: -18.400 tors. eta vs tors. theta energy: -34.385 Dist. restrs. and SS energy: 2.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -478.602336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.602336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.677825 (E_RNA) where: Base-Base interactions energy: -367.953 where: short stacking energy: -134.461 Base-Backbone interact. energy: -1.479 local terms energy: -112.246018 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -21.838 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -12.394 tors. eta vs tors. theta energy: -40.246 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -597.812264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.812264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.065170 (E_RNA) where: Base-Base interactions energy: -437.210 where: short stacking energy: -169.797 Base-Backbone interact. energy: -0.204 local terms energy: -160.651049 where: bonds (distance) C4'-P energy: -26.797 bonds (distance) P-C4' energy: -27.015 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -592.518117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.518117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.673109 (E_RNA) where: Base-Base interactions energy: -428.976 where: short stacking energy: -168.988 Base-Backbone interact. energy: -0.046 local terms energy: -163.650893 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -24.655 flat angles C4'-P-C4' energy: -33.352 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -51.296 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -570.983593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.983593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.254460 (E_RNA) where: Base-Base interactions energy: -419.315 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.372 local terms energy: -153.365153 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -46.401 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -546.620767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.620767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.330943 (E_RNA) where: Base-Base interactions energy: -395.358 where: short stacking energy: -156.706 Base-Backbone interact. energy: 1.702 local terms energy: -153.675213 where: bonds (distance) C4'-P energy: -22.493 bonds (distance) P-C4' energy: -33.767 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.137 tors. eta vs tors. theta energy: -42.796 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: 5, replica: 3 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -517.861567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.861567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.308157 (E_RNA) where: Base-Base interactions energy: -384.867 where: short stacking energy: -140.109 Base-Backbone interact. energy: -0.904 local terms energy: -135.537502 where: bonds (distance) C4'-P energy: -21.491 bonds (distance) P-C4' energy: -26.518 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -38.718 Dist. restrs. and SS energy: 3.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -528.867948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.867948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.337534 (E_RNA) where: Base-Base interactions energy: -391.722 where: short stacking energy: -138.765 Base-Backbone interact. energy: -0.729 local terms energy: -136.887046 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -29.005 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -35.913 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: 7, replica: 8 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -520.517193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.517193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.381909 (E_RNA) where: Base-Base interactions energy: -384.567 where: short stacking energy: -146.517 Base-Backbone interact. energy: -0.962 local terms energy: -137.882524 where: bonds (distance) C4'-P energy: -21.067 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -19.629 tors. eta vs tors. theta energy: -40.435 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.030 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -496.048672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.048672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.082636 (E_RNA) where: Base-Base interactions energy: -363.430 where: short stacking energy: -137.140 Base-Backbone interact. energy: -0.180 local terms energy: -134.473215 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -24.797 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -18.513 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -461.463212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.463212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.059343 (E_RNA) where: Base-Base interactions energy: -340.390 where: short stacking energy: -124.973 Base-Backbone interact. energy: -0.457 local terms energy: -125.211881 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -39.869 Dist. restrs. and SS energy: 4.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -460.656692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.656692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.400965 (E_RNA) where: Base-Base interactions energy: -350.549 where: short stacking energy: -124.489 Base-Backbone interact. energy: 0.204 local terms energy: -114.056138 where: bonds (distance) C4'-P energy: -21.788 bonds (distance) P-C4' energy: -15.837 flat angles C4'-P-C4' energy: -20.292 flat angles P-C4'-P energy: -19.690 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -590.954087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.954087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.462565 (E_RNA) where: Base-Base interactions energy: -424.544 where: short stacking energy: -162.677 Base-Backbone interact. energy: -0.001 local terms energy: -166.917961 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -32.763 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -591.656757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.656757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.818167 (E_RNA) where: Base-Base interactions energy: -417.325 where: short stacking energy: -161.346 Base-Backbone interact. energy: -0.001 local terms energy: -174.492702 where: bonds (distance) C4'-P energy: -30.116 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -27.575 tors. eta vs tors. theta energy: -50.951 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: 2 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -551.063861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.063861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.442560 (E_RNA) where: Base-Base interactions energy: -403.054 where: short stacking energy: -148.517 Base-Backbone interact. energy: 1.882 local terms energy: -150.270670 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -29.442 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -41.994 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -564.356650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.356650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.611685 (E_RNA) where: Base-Base interactions energy: -415.374 where: short stacking energy: -152.957 Base-Backbone interact. energy: 0.226 local terms energy: -149.463105 where: bonds (distance) C4'-P energy: -26.686 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -46.015 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: 9 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -529.609816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.609816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.403218 (E_RNA) where: Base-Base interactions energy: -389.424 where: short stacking energy: -145.339 Base-Backbone interact. energy: 0.419 local terms energy: -142.398236 where: bonds (distance) C4'-P energy: -28.352 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -493.770423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.770423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.463837 (E_RNA) where: Base-Base interactions energy: -365.686 where: short stacking energy: -138.969 Base-Backbone interact. energy: -0.792 local terms energy: -130.985994 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -23.807 flat angles P-C4'-P energy: -18.262 tors. eta vs tors. theta energy: -34.871 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -533.077489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.077489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.631438 (E_RNA) where: Base-Base interactions energy: -392.352 where: short stacking energy: -147.812 Base-Backbone interact. energy: -0.136 local terms energy: -142.143349 where: bonds (distance) C4'-P energy: -21.026 bonds (distance) P-C4' energy: -31.715 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -41.105 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -499.663462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.663462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.447714 (E_RNA) where: Base-Base interactions energy: -369.942 where: short stacking energy: -135.265 Base-Backbone interact. energy: 0.721 local terms energy: -135.227265 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -36.879 Dist. restrs. and SS energy: 4.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -495.235366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.235366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.904083 (E_RNA) where: Base-Base interactions energy: -367.734 where: short stacking energy: -127.207 Base-Backbone interact. energy: -0.147 local terms energy: -130.022593 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -24.557 flat angles C4'-P-C4' energy: -22.509 flat angles P-C4'-P energy: -17.205 tors. eta vs tors. theta energy: -34.877 Dist. restrs. and SS energy: 2.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -476.408678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.408678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.154853 (E_RNA) where: Base-Base interactions energy: -360.019 where: short stacking energy: -127.655 Base-Backbone interact. energy: 0.640 local terms energy: -119.776156 where: bonds (distance) C4'-P energy: -18.947 bonds (distance) P-C4' energy: -24.612 flat angles C4'-P-C4' energy: -21.068 flat angles P-C4'-P energy: -15.390 tors. eta vs tors. theta energy: -39.758 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -600.189458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.189458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.491808 (E_RNA) where: Base-Base interactions energy: -430.390 where: short stacking energy: -168.969 Base-Backbone interact. energy: -0.239 local terms energy: -169.863588 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -34.698 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -593.530806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.530806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.705746 (E_RNA) where: Base-Base interactions energy: -432.950 where: short stacking energy: -165.292 Base-Backbone interact. energy: -0.041 local terms energy: -160.714674 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -28.252 tors. eta vs tors. theta energy: -49.517 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: 2 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -535.642612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.642612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.172102 (E_RNA) where: Base-Base interactions energy: -401.136 where: short stacking energy: -149.181 Base-Backbone interact. energy: 0.042 local terms energy: -135.078372 where: bonds (distance) C4'-P energy: -25.587 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -555.181551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.181551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.523276 (E_RNA) where: Base-Base interactions energy: -409.122 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.751 local terms energy: -145.649685 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -23.014 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -19.925 tors. eta vs tors. theta energy: -48.761 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -528.605988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.605988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.568676 (E_RNA) where: Base-Base interactions energy: -391.721 where: short stacking energy: -143.692 Base-Backbone interact. energy: -1.442 local terms energy: -136.405435 where: bonds (distance) C4'-P energy: -21.683 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -38.889 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -525.576853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.576853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.322206 (E_RNA) where: Base-Base interactions energy: -396.258 where: short stacking energy: -150.675 Base-Backbone interact. energy: 0.371 local terms energy: -130.528445 where: bonds (distance) C4'-P energy: -22.658 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -26.521 flat angles P-C4'-P energy: -16.640 tors. eta vs tors. theta energy: -40.032 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -488.846732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.846732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.670587 (E_RNA) where: Base-Base interactions energy: -359.165 where: short stacking energy: -135.869 Base-Backbone interact. energy: -0.818 local terms energy: -130.687956 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -36.228 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -496.863668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.863668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.600002 (E_RNA) where: Base-Base interactions energy: -373.218 where: short stacking energy: -132.057 Base-Backbone interact. energy: -0.634 local terms energy: -130.748076 where: bonds (distance) C4'-P energy: -20.800 bonds (distance) P-C4' energy: -21.179 flat angles C4'-P-C4' energy: -30.671 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 7.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -487.746031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.746031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.596791 (E_RNA) where: Base-Base interactions energy: -373.772 where: short stacking energy: -138.016 Base-Backbone interact. energy: 0.306 local terms energy: -115.130952 where: bonds (distance) C4'-P energy: -18.555 bonds (distance) P-C4' energy: -19.574 flat angles C4'-P-C4' energy: -20.036 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -472.477160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.477160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.499551 (E_RNA) where: Base-Base interactions energy: -348.246 where: short stacking energy: -123.417 Base-Backbone interact. energy: -0.172 local terms energy: -126.081394 where: bonds (distance) C4'-P energy: -16.116 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -13.531 tors. eta vs tors. theta energy: -39.967 Dist. restrs. and SS energy: 2.022 (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: 1 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -595.722480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.722480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.118944 (E_RNA) where: Base-Base interactions energy: -440.764 where: short stacking energy: -167.383 Base-Backbone interact. energy: -0.001 local terms energy: -155.353688 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -24.469 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.141 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: 88 Temperature: 0.950000 Total energy: -589.569616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.569616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.596605 (E_RNA) where: Base-Base interactions energy: -430.467 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.001 local terms energy: -159.129310 where: bonds (distance) C4'-P energy: -27.619 bonds (distance) P-C4' energy: -31.943 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -47.523 Dist. restrs. and SS energy: 0.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -568.392023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.392023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.571165 (E_RNA) where: Base-Base interactions energy: -420.672 where: short stacking energy: -155.148 Base-Backbone interact. energy: 1.018 local terms energy: -150.295955 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -26.806 flat angles C4'-P-C4' energy: -25.142 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -46.622 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.379 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -534.114611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.114611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.928588 (E_RNA) where: Base-Base interactions energy: -393.745 where: short stacking energy: -144.627 Base-Backbone interact. energy: 3.639 local terms energy: -144.821759 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -21.343 tors. eta vs tors. theta energy: -41.703 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -529.013411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.013411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.678139 (E_RNA) where: Base-Base interactions energy: -393.497 where: short stacking energy: -145.148 Base-Backbone interact. energy: 0.777 local terms energy: -136.957333 where: bonds (distance) C4'-P energy: -17.739 bonds (distance) P-C4' energy: -28.884 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -18.369 tors. eta vs tors. theta energy: -42.325 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: 9 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -528.299686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.299686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.544087 (E_RNA) where: Base-Base interactions energy: -393.742 where: short stacking energy: -151.109 Base-Backbone interact. energy: -0.902 local terms energy: -134.900193 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -23.651 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -14.199 tors. eta vs tors. theta energy: -41.730 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -499.807161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.807161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.626932 (E_RNA) where: Base-Base interactions energy: -367.348 where: short stacking energy: -131.013 Base-Backbone interact. energy: 1.528 local terms energy: -136.807062 where: bonds (distance) C4'-P energy: -23.059 bonds (distance) P-C4' energy: -25.779 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -37.970 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -497.366728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.366728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.644371 (E_RNA) where: Base-Base interactions energy: -362.028 where: short stacking energy: -135.295 Base-Backbone interact. energy: 1.437 local terms energy: -139.052992 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -26.288 flat angles C4'-P-C4' energy: -26.367 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -486.575820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.575820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.939414 (E_RNA) where: Base-Base interactions energy: -353.453 where: short stacking energy: -126.282 Base-Backbone interact. energy: -0.008 local terms energy: -134.478604 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -39.319 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -477.371447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.371447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.416023 (E_RNA) where: Base-Base interactions energy: -354.149 where: short stacking energy: -123.131 Base-Backbone interact. energy: -1.010 local terms energy: -128.257304 where: bonds (distance) C4'-P energy: -28.415 bonds (distance) P-C4' energy: -22.314 flat angles C4'-P-C4' energy: -21.443 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -34.491 Dist. restrs. and SS energy: 6.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -597.882811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.882811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.114202 (E_RNA) where: Base-Base interactions energy: -429.087 where: short stacking energy: -163.714 Base-Backbone interact. energy: -0.000 local terms energy: -169.026644 where: bonds (distance) C4'-P energy: -25.653 bonds (distance) P-C4' energy: -31.845 flat angles C4'-P-C4' energy: -34.219 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -49.082 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: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -590.263333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.263333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.445696 (E_RNA) where: Base-Base interactions energy: -424.925 where: short stacking energy: -164.452 Base-Backbone interact. energy: -0.014 local terms energy: -166.111169 where: bonds (distance) C4'-P energy: -32.030 bonds (distance) P-C4' energy: -30.908 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -21.086 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -557.719626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.719626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.125239 (E_RNA) where: Base-Base interactions energy: -414.353 where: short stacking energy: -153.727 Base-Backbone interact. energy: -0.573 local terms energy: -143.782707 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -27.899 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -20.036 tors. eta vs tors. theta energy: -40.410 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -542.027940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.027940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.300966 (E_RNA) where: Base-Base interactions energy: -389.092 where: short stacking energy: -146.790 Base-Backbone interact. energy: -1.320 local terms energy: -151.889421 where: bonds (distance) C4'-P energy: -30.969 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -32.060 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -41.722 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: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -533.787961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.787961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.288085 (E_RNA) where: Base-Base interactions energy: -398.204 where: short stacking energy: -149.204 Base-Backbone interact. energy: 1.628 local terms energy: -137.712073 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -25.839 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -509.183795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.183795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.501466 (E_RNA) where: Base-Base interactions energy: -379.854 where: short stacking energy: -146.070 Base-Backbone interact. energy: -0.554 local terms energy: -131.093743 where: bonds (distance) C4'-P energy: -18.910 bonds (distance) P-C4' energy: -23.192 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -16.813 tors. eta vs tors. theta energy: -41.439 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -509.267511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.267511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.317418 (E_RNA) where: Base-Base interactions energy: -372.313 where: short stacking energy: -134.727 Base-Backbone interact. energy: -0.718 local terms energy: -138.286895 where: bonds (distance) C4'-P energy: -21.085 bonds (distance) P-C4' energy: -27.965 flat angles C4'-P-C4' energy: -27.534 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -38.018 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -500.880001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.880001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.939840 (E_RNA) where: Base-Base interactions energy: -376.864 where: short stacking energy: -140.685 Base-Backbone interact. energy: 2.211 local terms energy: -129.287226 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -22.977 flat angles C4'-P-C4' energy: -26.690 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -35.346 Dist. restrs. and SS energy: 3.060 (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: 4 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -470.306332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.306332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.221490 (E_RNA) where: Base-Base interactions energy: -364.556 where: short stacking energy: -129.651 Base-Backbone interact. energy: -0.090 local terms energy: -107.574865 where: bonds (distance) C4'-P energy: -21.481 bonds (distance) P-C4' energy: -11.544 flat angles C4'-P-C4' energy: -22.675 flat angles P-C4'-P energy: -15.126 tors. eta vs tors. theta energy: -36.748 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -478.182090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.182090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.693951 (E_RNA) where: Base-Base interactions energy: -353.331 where: short stacking energy: -129.578 Base-Backbone interact. energy: -1.276 local terms energy: -130.086354 where: bonds (distance) C4'-P energy: -17.718 bonds (distance) P-C4' energy: -26.652 flat angles C4'-P-C4' energy: -27.741 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 6.512 (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: 6 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -589.777606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.777606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.914248 (E_RNA) where: Base-Base interactions energy: -428.586 where: short stacking energy: -161.329 Base-Backbone interact. energy: -0.162 local terms energy: -161.166679 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -30.446 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -24.954 tors. eta vs tors. theta energy: -51.450 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: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -588.852655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.852655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.257186 (E_RNA) where: Base-Base interactions energy: -425.895 where: short stacking energy: -164.819 Base-Backbone interact. energy: -0.000 local terms energy: -163.361697 where: bonds (distance) C4'-P energy: -25.571 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -26.351 tors. eta vs tors. theta energy: -47.569 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -557.130494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.130494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.598337 (E_RNA) where: Base-Base interactions energy: -411.690 where: short stacking energy: -153.009 Base-Backbone interact. energy: -0.571 local terms energy: -145.337256 where: bonds (distance) C4'-P energy: -27.637 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -44.293 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -543.734439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.734439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951782 (E_RNA) where: Base-Base interactions energy: -405.000 where: short stacking energy: -142.934 Base-Backbone interact. energy: -0.878 local terms energy: -138.073832 where: bonds (distance) C4'-P energy: -29.264 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -29.224 flat angles P-C4'-P energy: -19.151 tors. eta vs tors. theta energy: -40.725 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -540.866988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.866988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.706536 (E_RNA) where: Base-Base interactions energy: -396.069 where: short stacking energy: -147.102 Base-Backbone interact. energy: 0.628 local terms energy: -146.266044 where: bonds (distance) C4'-P energy: -18.899 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -25.318 tors. eta vs tors. theta energy: -41.786 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -509.367343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.367343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.375986 (E_RNA) where: Base-Base interactions energy: -382.292 where: short stacking energy: -137.528 Base-Backbone interact. energy: 0.110 local terms energy: -129.193921 where: bonds (distance) C4'-P energy: -21.087 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -17.392 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 2.009 (S_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: 90 Temperature: 1.200000 Total energy: -524.902522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.902522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.055159 (E_RNA) where: Base-Base interactions energy: -378.327 where: short stacking energy: -145.503 Base-Backbone interact. energy: -0.218 local terms energy: -147.510074 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -27.762 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -40.301 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -491.743999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.743999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.066416 (E_RNA) where: Base-Base interactions energy: -358.846 where: short stacking energy: -127.929 Base-Backbone interact. energy: -1.523 local terms energy: -134.697805 where: bonds (distance) C4'-P energy: -22.270 bonds (distance) P-C4' energy: -20.411 flat angles C4'-P-C4' energy: -32.568 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 3.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -485.209063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.209063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.910246 (E_RNA) where: Base-Base interactions energy: -355.885 where: short stacking energy: -124.448 Base-Backbone interact. energy: 1.742 local terms energy: -132.767238 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -19.337 tors. eta vs tors. theta energy: -35.114 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -451.328665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.328665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.833594 (E_RNA) where: Base-Base interactions energy: -337.972 where: short stacking energy: -119.053 Base-Backbone interact. energy: -0.256 local terms energy: -118.605509 where: bonds (distance) C4'-P energy: -23.358 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -13.418 tors. eta vs tors. theta energy: -34.163 Dist. restrs. and SS energy: 5.505 (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: 6 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -596.909076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.909076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.119053 (E_RNA) where: Base-Base interactions energy: -435.728 where: short stacking energy: -171.245 Base-Backbone interact. energy: -0.001 local terms energy: -161.390073 where: bonds (distance) C4'-P energy: -26.039 bonds (distance) P-C4' energy: -29.842 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -22.188 tors. eta vs tors. theta energy: -49.104 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: 1 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -588.019855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.019855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.730188 (E_RNA) where: Base-Base interactions energy: -419.488 where: short stacking energy: -162.486 Base-Backbone interact. energy: -0.576 local terms energy: -168.665750 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -31.779 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -48.817 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: 3, replica: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -564.505716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.505716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.962517 (E_RNA) where: Base-Base interactions energy: -419.817 where: short stacking energy: -158.031 Base-Backbone interact. energy: -0.500 local terms energy: -147.063212 where: bonds (distance) C4'-P energy: -28.806 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -25.733 tors. eta vs tors. theta energy: -42.938 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.418 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -537.408214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.408214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.220390 (E_RNA) where: Base-Base interactions energy: -386.395 where: short stacking energy: -146.403 Base-Backbone interact. energy: 1.006 local terms energy: -152.831683 where: bonds (distance) C4'-P energy: -30.758 bonds (distance) P-C4' energy: -29.516 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -41.247 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -521.912746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.912746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.304282 (E_RNA) where: Base-Base interactions energy: -383.848 where: short stacking energy: -143.409 Base-Backbone interact. energy: 0.806 local terms energy: -140.262992 where: bonds (distance) C4'-P energy: -19.595 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -38.065 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -535.447661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.447661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.919851 (E_RNA) where: Base-Base interactions energy: -400.457 where: short stacking energy: -145.804 Base-Backbone interact. energy: -0.617 local terms energy: -134.846147 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -20.132 flat angles C4'-P-C4' energy: -29.038 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -500.397184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.397184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.161639 (E_RNA) where: Base-Base interactions energy: -365.563 where: short stacking energy: -136.522 Base-Backbone interact. energy: -0.116 local terms energy: -136.483262 where: bonds (distance) C4'-P energy: -30.243 bonds (distance) P-C4' energy: -20.593 flat angles C4'-P-C4' energy: -31.246 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -36.529 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -507.482590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.482590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.948521 (E_RNA) where: Base-Base interactions energy: -375.152 where: short stacking energy: -142.232 Base-Backbone interact. energy: -1.435 local terms energy: -131.362133 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -24.328 flat angles C4'-P-C4' energy: -22.791 flat angles P-C4'-P energy: -17.409 tors. eta vs tors. theta energy: -40.509 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: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -494.834983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.834983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.737342 (E_RNA) where: Base-Base interactions energy: -361.305 where: short stacking energy: -129.651 Base-Backbone interact. energy: 1.409 local terms energy: -136.841491 where: bonds (distance) C4'-P energy: -29.611 bonds (distance) P-C4' energy: -23.646 flat angles C4'-P-C4' energy: -23.247 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -37.202 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -449.806400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.806400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.903082 (E_RNA) where: Base-Base interactions energy: -335.678 where: short stacking energy: -114.164 Base-Backbone interact. energy: -0.041 local terms energy: -117.184999 where: bonds (distance) C4'-P energy: -25.212 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -34.013 Dist. restrs. and SS energy: 3.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -602.278145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.278145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.441607 (E_RNA) where: Base-Base interactions energy: -438.339 where: short stacking energy: -171.748 Base-Backbone interact. energy: -0.001 local terms energy: -164.192206 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -588.765634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.765634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.912706 (E_RNA) where: Base-Base interactions energy: -435.097 where: short stacking energy: -166.623 Base-Backbone interact. energy: -0.042 local terms energy: -153.773541 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -26.189 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -563.856231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.856231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.911811 (E_RNA) where: Base-Base interactions energy: -418.585 where: short stacking energy: -156.393 Base-Backbone interact. energy: -0.296 local terms energy: -145.031242 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -24.571 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -15.453 tors. eta vs tors. theta energy: -43.786 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: 4, replica: 2 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -545.379599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.379599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.532846 (E_RNA) where: Base-Base interactions energy: -411.711 where: short stacking energy: -156.200 Base-Backbone interact. energy: 3.431 local terms energy: -137.253253 where: bonds (distance) C4'-P energy: -16.262 bonds (distance) P-C4' energy: -23.195 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: -41.004 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: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -526.645241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.645241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.841477 (E_RNA) where: Base-Base interactions energy: -387.072 where: short stacking energy: -147.860 Base-Backbone interact. energy: -0.886 local terms energy: -140.883508 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -27.740 flat angles C4'-P-C4' energy: -27.232 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -40.005 Dist. restrs. and SS energy: 2.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -529.553211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.553211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.291655 (E_RNA) where: Base-Base interactions energy: -387.871 where: short stacking energy: -137.058 Base-Backbone interact. energy: -0.126 local terms energy: -142.294873 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -30.576 flat angles C4'-P-C4' energy: -30.981 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -40.193 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: 7, replica: 9 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -511.768852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.768852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.154491 (E_RNA) where: Base-Base interactions energy: -399.092 where: short stacking energy: -145.769 Base-Backbone interact. energy: -0.071 local terms energy: -112.991382 where: bonds (distance) C4'-P energy: -18.529 bonds (distance) P-C4' energy: -17.760 flat angles C4'-P-C4' energy: -23.298 flat angles P-C4'-P energy: -17.415 tors. eta vs tors. theta energy: -35.989 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -491.992412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.992412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.093116 (E_RNA) where: Base-Base interactions energy: -364.755 where: short stacking energy: -139.491 Base-Backbone interact. energy: -0.175 local terms energy: -130.163429 where: bonds (distance) C4'-P energy: -21.135 bonds (distance) P-C4' energy: -28.510 flat angles C4'-P-C4' energy: -27.590 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -33.398 Dist. restrs. and SS energy: 3.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -486.444854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.444854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.763399 (E_RNA) where: Base-Base interactions energy: -363.862 where: short stacking energy: -132.307 Base-Backbone interact. energy: -0.693 local terms energy: -125.207815 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -32.004 flat angles C4'-P-C4' energy: -20.523 flat angles P-C4'-P energy: -16.245 tors. eta vs tors. theta energy: -40.125 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -422.192403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.192403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.515469 (E_RNA) where: Base-Base interactions energy: -314.999 where: short stacking energy: -113.529 Base-Backbone interact. energy: 0.581 local terms energy: -111.097748 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -14.133 flat angles C4'-P-C4' energy: -19.896 flat angles P-C4'-P energy: -18.407 tors. eta vs tors. theta energy: -34.299 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -598.015605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.015605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.230468 (E_RNA) where: Base-Base interactions energy: -439.593 where: short stacking energy: -167.091 Base-Backbone interact. energy: -0.126 local terms energy: -158.512011 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -27.762 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -51.746 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: 93 Temperature: 0.950000 Total energy: -590.264702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.264702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.475749 (E_RNA) where: Base-Base interactions energy: -425.204 where: short stacking energy: -164.623 Base-Backbone interact. energy: -0.001 local terms energy: -165.270216 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -32.698 flat angles C4'-P-C4' energy: -33.826 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -51.534 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: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -564.909111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.909111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.398891 (E_RNA) where: Base-Base interactions energy: -410.282 where: short stacking energy: -156.938 Base-Backbone interact. energy: -0.748 local terms energy: -154.369062 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -30.056 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -44.874 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: 4, replica: 5 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -546.020189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.020189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.496181 (E_RNA) where: Base-Base interactions energy: -403.198 where: short stacking energy: -145.801 Base-Backbone interact. energy: -0.084 local terms energy: -143.214295 where: bonds (distance) C4'-P energy: -19.568 bonds (distance) P-C4' energy: -27.628 flat angles C4'-P-C4' energy: -33.880 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -545.419049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.419049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.619806 (E_RNA) where: Base-Base interactions energy: -397.628 where: short stacking energy: -148.901 Base-Backbone interact. energy: -0.229 local terms energy: -147.762237 where: bonds (distance) C4'-P energy: -20.305 bonds (distance) P-C4' energy: -27.814 flat angles C4'-P-C4' energy: -33.210 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -41.960 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -533.994105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.994105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.327484 (E_RNA) where: Base-Base interactions energy: -391.547 where: short stacking energy: -142.006 Base-Backbone interact. energy: -0.404 local terms energy: -142.376504 where: bonds (distance) C4'-P energy: -24.899 bonds (distance) P-C4' energy: -25.456 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -511.882353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.882353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.087944 (E_RNA) where: Base-Base interactions energy: -381.841 where: short stacking energy: -133.401 Base-Backbone interact. energy: 1.827 local terms energy: -132.074105 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -20.544 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -36.946 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -502.354606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.354606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.499639 (E_RNA) where: Base-Base interactions energy: -376.635 where: short stacking energy: -144.367 Base-Backbone interact. energy: -1.702 local terms energy: -128.162240 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -23.722 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -15.217 tors. eta vs tors. theta energy: -38.407 Dist. restrs. and SS energy: 4.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -475.885358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.885358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.617642 (E_RNA) where: Base-Base interactions energy: -362.048 where: short stacking energy: -123.550 Base-Backbone interact. energy: -0.133 local terms energy: -115.436559 where: bonds (distance) C4'-P energy: -15.537 bonds (distance) P-C4' energy: -27.396 flat angles C4'-P-C4' energy: -22.218 flat angles P-C4'-P energy: -14.981 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -452.464565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.464565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.404332 (E_RNA) where: Base-Base interactions energy: -328.657 where: short stacking energy: -109.862 Base-Backbone interact. energy: -0.023 local terms energy: -127.724075 where: bonds (distance) C4'-P energy: -27.268 bonds (distance) P-C4' energy: -23.712 flat angles C4'-P-C4' energy: -26.636 flat angles P-C4'-P energy: -11.995 tors. eta vs tors. theta energy: -38.113 Dist. restrs. and SS energy: 3.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -593.908217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.908217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.270987 (E_RNA) where: Base-Base interactions energy: -435.088 where: short stacking energy: -166.829 Base-Backbone interact. energy: -0.001 local terms energy: -159.182224 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -24.222 tors. eta vs tors. theta energy: -49.964 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: 2, replica: 6 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -589.849083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.849083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.948977 (E_RNA) where: Base-Base interactions energy: -433.831 where: short stacking energy: -171.465 Base-Backbone interact. energy: -0.000 local terms energy: -156.117714 where: bonds (distance) C4'-P energy: -27.362 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -29.969 flat angles P-C4'-P energy: -22.399 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -563.946809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.305844 (E_RNA) where: Base-Base interactions energy: -413.430 where: short stacking energy: -152.188 Base-Backbone interact. energy: -0.383 local terms energy: -151.333247 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -28.627 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -44.822 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.840 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -541.440855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.440855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.822755 (E_RNA) where: Base-Base interactions energy: -396.465 where: short stacking energy: -148.310 Base-Backbone interact. energy: 1.358 local terms energy: -146.716283 where: bonds (distance) C4'-P energy: -22.480 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -19.599 tors. eta vs tors. theta energy: -40.712 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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -532.117857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.117857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.167203 (E_RNA) where: Base-Base interactions energy: -380.194 where: short stacking energy: -138.258 Base-Backbone interact. energy: 2.010 local terms energy: -155.983386 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.303 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -42.897 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -532.739739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.739739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.542257 (E_RNA) where: Base-Base interactions energy: -399.740 where: short stacking energy: -154.185 Base-Backbone interact. energy: 0.974 local terms energy: -134.776007 where: bonds (distance) C4'-P energy: -18.675 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -26.961 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -41.042 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -507.086734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.086734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.115743 (E_RNA) where: Base-Base interactions energy: -386.865 where: short stacking energy: -140.938 Base-Backbone interact. energy: 0.809 local terms energy: -123.060142 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -17.398 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -19.160 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 2.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -505.728332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.728332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.857245 (E_RNA) where: Base-Base interactions energy: -379.635 where: short stacking energy: -133.018 Base-Backbone interact. energy: -0.997 local terms energy: -126.225227 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -37.355 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -489.465113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.465113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.959147 (E_RNA) where: Base-Base interactions energy: -360.498 where: short stacking energy: -130.715 Base-Backbone interact. energy: -0.124 local terms energy: -130.336653 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -21.985 flat angles P-C4'-P energy: -24.194 tors. eta vs tors. theta energy: -35.075 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: 10, replica: 4 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -416.566003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.566003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.152857 (E_RNA) where: Base-Base interactions energy: -308.196 where: short stacking energy: -105.126 Base-Backbone interact. energy: 0.233 local terms energy: -119.190091 where: bonds (distance) C4'-P energy: -26.744 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -22.606 flat angles P-C4'-P energy: -9.912 tors. eta vs tors. theta energy: -35.188 Dist. restrs. and SS energy: 10.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -606.690070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.690070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.800784 (E_RNA) where: Base-Base interactions energy: -444.628 where: short stacking energy: -170.836 Base-Backbone interact. energy: -0.001 local terms energy: -162.172372 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -24.619 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -27.889 tors. eta vs tors. theta energy: -51.896 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: 95 Temperature: 0.950000 Total energy: -589.984984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.984984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.179907 (E_RNA) where: Base-Base interactions energy: -425.899 where: short stacking energy: -167.127 Base-Backbone interact. energy: -0.239 local terms energy: -164.041971 where: bonds (distance) C4'-P energy: -20.554 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -35.988 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -52.679 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -556.579070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.579070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.180272 (E_RNA) where: Base-Base interactions energy: -407.762 where: short stacking energy: -153.791 Base-Backbone interact. energy: 0.300 local terms energy: -151.001267 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -44.240 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.282 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -554.182850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.182850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.608507 (E_RNA) where: Base-Base interactions energy: -406.542 where: short stacking energy: -153.376 Base-Backbone interact. energy: 0.383 local terms energy: -148.449028 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -23.918 flat angles C4'-P-C4' energy: -32.559 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -530.373327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.373327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.973995 (E_RNA) where: Base-Base interactions energy: -385.076 where: short stacking energy: -138.697 Base-Backbone interact. energy: -0.231 local terms energy: -145.667297 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -39.258 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: 2 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -535.073505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.073505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.625637 (E_RNA) where: Base-Base interactions energy: -389.389 where: short stacking energy: -146.087 Base-Backbone interact. energy: 0.416 local terms energy: -146.652489 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -28.588 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -40.319 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -512.673334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.673334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.903311 (E_RNA) where: Base-Base interactions energy: -382.006 where: short stacking energy: -135.941 Base-Backbone interact. energy: 0.394 local terms energy: -135.291238 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -24.672 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -19.022 tors. eta vs tors. theta energy: -41.608 Dist. restrs. and SS energy: 4.230 (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: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -501.281825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.281825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.087437 (E_RNA) where: Base-Base interactions energy: -375.572 where: short stacking energy: -136.932 Base-Backbone interact. energy: 6.548 local terms energy: -133.713728 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -31.069 flat angles P-C4'-P energy: -14.341 tors. eta vs tors. theta energy: -41.219 Dist. restrs. and SS energy: 0.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -468.658754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.658754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.648423 (E_RNA) where: Base-Base interactions energy: -347.914 where: short stacking energy: -126.587 Base-Backbone interact. energy: 0.844 local terms energy: -123.578075 where: bonds (distance) C4'-P energy: -27.904 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -21.000 flat angles P-C4'-P energy: -20.205 tors. eta vs tors. theta energy: -35.092 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -455.421013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.421013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.408838 (E_RNA) where: Base-Base interactions energy: -353.346 where: short stacking energy: -122.984 Base-Backbone interact. energy: -0.635 local terms energy: -108.427492 where: bonds (distance) C4'-P energy: -21.730 bonds (distance) P-C4' energy: -19.376 flat angles C4'-P-C4' energy: -16.714 flat angles P-C4'-P energy: -13.107 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 6.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -601.670209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.670209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.876225 (E_RNA) where: Base-Base interactions energy: -433.836 where: short stacking energy: -163.590 Base-Backbone interact. energy: -0.001 local terms energy: -168.038971 where: bonds (distance) C4'-P energy: -27.287 bonds (distance) P-C4' energy: -28.972 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -28.767 tors. eta vs tors. theta energy: -49.846 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -591.681647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.681647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.410768 (E_RNA) where: Base-Base interactions energy: -426.292 where: short stacking energy: -166.612 Base-Backbone interact. energy: -0.123 local terms energy: -165.995231 where: bonds (distance) C4'-P energy: -33.277 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -33.635 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -52.499 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -558.948499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.948499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.708567 (E_RNA) where: Base-Base interactions energy: -408.930 where: short stacking energy: -147.572 Base-Backbone interact. energy: -0.155 local terms energy: -150.623536 where: bonds (distance) C4'-P energy: -27.902 bonds (distance) P-C4' energy: -29.078 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -43.073 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: 4, replica: 9 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -552.547190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.547190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.876190 (E_RNA) where: Base-Base interactions energy: -403.250 where: short stacking energy: -144.104 Base-Backbone interact. energy: -0.178 local terms energy: -149.447758 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -29.817 flat angles C4'-P-C4' energy: -33.223 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -537.979834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.979834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.448773 (E_RNA) where: Base-Base interactions energy: -401.277 where: short stacking energy: -155.286 Base-Backbone interact. energy: 0.707 local terms energy: -137.879208 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -23.355 flat angles C4'-P-C4' energy: -29.500 flat angles P-C4'-P energy: -16.235 tors. eta vs tors. theta energy: -40.422 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -523.553613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.553613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.888605 (E_RNA) where: Base-Base interactions energy: -388.975 where: short stacking energy: -142.343 Base-Backbone interact. energy: 1.961 local terms energy: -136.875121 where: bonds (distance) C4'-P energy: -27.204 bonds (distance) P-C4' energy: -24.755 flat angles C4'-P-C4' energy: -27.141 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -37.048 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: 7 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -512.877562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.877562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.809886 (E_RNA) where: Base-Base interactions energy: -384.923 where: short stacking energy: -142.114 Base-Backbone interact. energy: 1.033 local terms energy: -129.920321 where: bonds (distance) C4'-P energy: -20.913 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -500.198392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.198392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.711822 (E_RNA) where: Base-Base interactions energy: -374.042 where: short stacking energy: -136.259 Base-Backbone interact. energy: 0.255 local terms energy: -127.924697 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -27.717 flat angles P-C4'-P energy: -17.965 tors. eta vs tors. theta energy: -38.295 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -478.632634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.632634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.182981 (E_RNA) where: Base-Base interactions energy: -354.759 where: short stacking energy: -122.955 Base-Backbone interact. energy: -1.163 local terms energy: -124.260822 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -24.931 flat angles C4'-P-C4' energy: -21.264 flat angles P-C4'-P energy: -16.488 tors. eta vs tors. theta energy: -35.082 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -447.381437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.381437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.492967 (E_RNA) where: Base-Base interactions energy: -323.113 where: short stacking energy: -129.808 Base-Backbone interact. energy: -0.504 local terms energy: -132.876266 where: bonds (distance) C4'-P energy: -17.243 bonds (distance) P-C4' energy: -25.150 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -20.952 tors. eta vs tors. theta energy: -40.948 Dist. restrs. and SS energy: 9.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -597.269525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.269525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.364078 (E_RNA) where: Base-Base interactions energy: -436.721 where: short stacking energy: -167.621 Base-Backbone interact. energy: -0.001 local terms energy: -160.642077 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -33.817 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -593.973667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.973667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.032147 (E_RNA) where: Base-Base interactions energy: -426.658 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.238 local terms energy: -167.136350 where: bonds (distance) C4'-P energy: -26.863 bonds (distance) P-C4' energy: -31.559 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -25.247 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -564.891321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.891321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.391940 (E_RNA) where: Base-Base interactions energy: -420.127 where: short stacking energy: -159.620 Base-Backbone interact. energy: -0.191 local terms energy: -145.073860 where: bonds (distance) C4'-P energy: -19.115 bonds (distance) P-C4' energy: -29.756 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -44.909 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: 9 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -542.018324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.018324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.342444 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -148.973 Base-Backbone interact. energy: 1.185 local terms energy: -138.858703 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -17.934 flat angles C4'-P-C4' energy: -33.448 flat angles P-C4'-P energy: -15.778 tors. eta vs tors. theta energy: -42.203 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -538.483136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.483136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.950048 (E_RNA) where: Base-Base interactions energy: -400.573 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.081 local terms energy: -138.295299 where: bonds (distance) C4'-P energy: -23.023 bonds (distance) P-C4' energy: -24.646 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -40.789 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -519.037821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.037821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.669436 (E_RNA) where: Base-Base interactions energy: -386.353 where: short stacking energy: -139.429 Base-Backbone interact. energy: 2.407 local terms energy: -135.723660 where: bonds (distance) C4'-P energy: -16.632 bonds (distance) P-C4' energy: -26.296 flat angles C4'-P-C4' energy: -32.672 flat angles P-C4'-P energy: -21.908 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -509.120266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.120266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.774428 (E_RNA) where: Base-Base interactions energy: -378.792 where: short stacking energy: -140.371 Base-Backbone interact. energy: 4.209 local terms energy: -135.191686 where: bonds (distance) C4'-P energy: -23.341 bonds (distance) P-C4' energy: -22.637 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -18.031 tors. eta vs tors. theta energy: -41.835 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -503.605493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.605493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.994878 (E_RNA) where: Base-Base interactions energy: -371.470 where: short stacking energy: -135.623 Base-Backbone interact. energy: -1.134 local terms energy: -131.390225 where: bonds (distance) C4'-P energy: -23.426 bonds (distance) P-C4' energy: -25.449 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -13.368 tors. eta vs tors. theta energy: -39.861 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -463.262493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.262493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.348333 (E_RNA) where: Base-Base interactions energy: -332.656 where: short stacking energy: -127.825 Base-Backbone interact. energy: -0.028 local terms energy: -133.663655 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -23.492 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -36.916 Dist. restrs. and SS energy: 3.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -440.863187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.863187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.335809 (E_RNA) where: Base-Base interactions energy: -329.929 where: short stacking energy: -121.313 Base-Backbone interact. energy: -0.140 local terms energy: -115.266539 where: bonds (distance) C4'-P energy: -22.655 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -15.765 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -33.082 Dist. restrs. and SS energy: 4.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -602.615148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.615148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.203818 (E_RNA) where: Base-Base interactions energy: -430.917 where: short stacking energy: -166.433 Base-Backbone interact. energy: -0.000 local terms energy: -173.724746 where: bonds (distance) C4'-P energy: -29.310 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -35.624 flat angles P-C4'-P energy: -25.712 tors. eta vs tors. theta energy: -51.515 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.438 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -592.693434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.693434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.967151 (E_RNA) where: Base-Base interactions energy: -429.708 where: short stacking energy: -165.040 Base-Backbone interact. energy: -0.004 local terms energy: -163.658486 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -24.649 flat angles C4'-P-C4' energy: -34.076 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -53.397 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.403 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -556.683895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.683895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.442789 (E_RNA) where: Base-Base interactions energy: -404.614 where: short stacking energy: -143.569 Base-Backbone interact. energy: 1.157 local terms energy: -153.985630 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -31.214 flat angles C4'-P-C4' energy: -30.291 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -43.088 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: 10 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -555.921098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.921098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.453675 (E_RNA) where: Base-Base interactions energy: -405.676 where: short stacking energy: -147.921 Base-Backbone interact. energy: -0.234 local terms energy: -150.543885 where: bonds (distance) C4'-P energy: -27.942 bonds (distance) P-C4' energy: -25.182 flat angles C4'-P-C4' energy: -28.296 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -45.702 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: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -529.845332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.845332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.539716 (E_RNA) where: Base-Base interactions energy: -394.538 where: short stacking energy: -149.354 Base-Backbone interact. energy: 1.004 local terms energy: -137.005548 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -26.225 flat angles C4'-P-C4' energy: -28.899 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -40.647 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -529.444203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.444203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.789765 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -143.956 Base-Backbone interact. energy: -1.442 local terms energy: -135.324015 where: bonds (distance) C4'-P energy: -18.593 bonds (distance) P-C4' energy: -23.159 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -22.572 tors. eta vs tors. theta energy: -41.044 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: 98 Temperature: 1.200000 Total energy: -514.056002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.056002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.006941 (E_RNA) where: Base-Base interactions energy: -390.968 where: short stacking energy: -139.244 Base-Backbone interact. energy: 0.498 local terms energy: -124.536986 where: bonds (distance) C4'-P energy: -22.823 bonds (distance) P-C4' energy: -22.052 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -38.426 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: 8, replica: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -498.037709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.037709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.613962 (E_RNA) where: Base-Base interactions energy: -370.307 where: short stacking energy: -137.076 Base-Backbone interact. energy: -0.464 local terms energy: -131.842474 where: bonds (distance) C4'-P energy: -19.227 bonds (distance) P-C4' energy: -23.427 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -37.656 Dist. restrs. and SS energy: 4.576 (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: 4 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -459.700839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.700839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.458047 (E_RNA) where: Base-Base interactions energy: -338.247 where: short stacking energy: -116.008 Base-Backbone interact. energy: -0.141 local terms energy: -131.070223 where: bonds (distance) C4'-P energy: -11.413 bonds (distance) P-C4' energy: -25.043 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -24.049 tors. eta vs tors. theta energy: -40.862 Dist. restrs. and SS energy: 9.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -474.728330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.728330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.619265 (E_RNA) where: Base-Base interactions energy: -353.250 where: short stacking energy: -129.410 Base-Backbone interact. energy: -0.243 local terms energy: -124.126408 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -31.119 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -33.540 Dist. restrs. and SS energy: 2.891 (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: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -603.727859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.727859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.948530 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -172.087 Base-Backbone interact. energy: -0.002 local terms energy: -167.070888 where: bonds (distance) C4'-P energy: -24.449 bonds (distance) P-C4' energy: -28.669 flat angles C4'-P-C4' energy: -36.390 flat angles P-C4'-P energy: -24.519 tors. eta vs tors. theta energy: -53.045 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: 99 Temperature: 0.950000 Total energy: -594.622938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.622938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.816365 (E_RNA) where: Base-Base interactions energy: -430.660 where: short stacking energy: -170.010 Base-Backbone interact. energy: -0.165 local terms energy: -164.370755 where: bonds (distance) C4'-P energy: -31.938 bonds (distance) P-C4' energy: -26.050 flat angles C4'-P-C4' energy: -29.417 flat angles P-C4'-P energy: -25.314 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.379 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -559.545660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.545660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.815947 (E_RNA) where: Base-Base interactions energy: -406.348 where: short stacking energy: -150.329 Base-Backbone interact. energy: -0.798 local terms energy: -152.670450 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -32.428 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -42.604 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -558.475323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.475323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.598226 (E_RNA) where: Base-Base interactions energy: -411.667 where: short stacking energy: -152.391 Base-Backbone interact. energy: -0.374 local terms energy: -147.346658 where: bonds (distance) C4'-P energy: -29.296 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -27.391 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -43.591 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.789 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -556.381379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.381379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.818693 (E_RNA) where: Base-Base interactions energy: -410.463 where: short stacking energy: -152.629 Base-Backbone interact. energy: 0.822 local terms energy: -147.177824 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -41.510 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -527.188192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.188192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.599208 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -143.522 Base-Backbone interact. energy: 0.020 local terms energy: -133.686262 where: bonds (distance) C4'-P energy: -16.285 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -40.236 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: 5 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -509.275748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.275748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.297930 (E_RNA) where: Base-Base interactions energy: -373.418 where: short stacking energy: -132.857 Base-Backbone interact. energy: 3.237 local terms energy: -140.117209 where: bonds (distance) C4'-P energy: -25.667 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -21.957 tors. eta vs tors. theta energy: -37.338 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -492.485014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.485014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.535881 (E_RNA) where: Base-Base interactions energy: -370.060 where: short stacking energy: -135.771 Base-Backbone interact. energy: -0.584 local terms energy: -123.891444 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -14.379 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 2.051 (S_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: 99 Temperature: 1.300000 Total energy: -445.492809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.492809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.141767 (E_RNA) where: Base-Base interactions energy: -331.188 where: short stacking energy: -130.902 Base-Backbone interact. energy: -0.830 local terms energy: -123.123960 where: bonds (distance) C4'-P energy: -17.086 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -28.238 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -40.376 Dist. restrs. and SS energy: 9.649 (S_DIST_RNA) chem. 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: -459.740935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.740935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.165507 (E_RNA) where: Base-Base interactions energy: -349.837 where: short stacking energy: -130.612 Base-Backbone interact. energy: -0.455 local terms energy: -115.874083 where: bonds (distance) C4'-P energy: -20.411 bonds (distance) P-C4' energy: -21.958 flat angles C4'-P-C4' energy: -24.589 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -33.667 Dist. restrs. and SS energy: 6.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -601.762436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.762436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.859351 (E_RNA) where: Base-Base interactions energy: -434.017 where: short stacking energy: -168.492 Base-Backbone interact. energy: -0.002 local terms energy: -167.840316 where: bonds (distance) C4'-P energy: -32.568 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -32.509 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -53.164 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: 1 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -601.567966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.567966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.072055 (E_RNA) where: Base-Base interactions energy: -426.498 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.000 local terms energy: -175.574391 where: bonds (distance) C4'-P energy: -31.572 bonds (distance) P-C4' energy: -33.695 flat angles C4'-P-C4' energy: -35.344 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -50.798 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -563.460752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.460752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.769025 (E_RNA) where: Base-Base interactions energy: -416.275 where: short stacking energy: -158.471 Base-Backbone interact. energy: -0.864 local terms energy: -146.778827 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -25.601 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -22.228 tors. eta vs tors. theta energy: -43.903 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -550.436628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.436628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.491155 (E_RNA) where: Base-Base interactions energy: -411.045 where: short stacking energy: -153.169 Base-Backbone interact. energy: -0.116 local terms energy: -140.330854 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -42.414 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -546.679002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.679002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.137909 (E_RNA) where: Base-Base interactions energy: -403.916 where: short stacking energy: -146.515 Base-Backbone interact. energy: 1.376 local terms energy: -144.598116 where: bonds (distance) C4'-P energy: -20.171 bonds (distance) P-C4' energy: -27.980 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -24.577 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -519.436953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.436953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.989822 (E_RNA) where: Base-Base interactions energy: -386.137 where: short stacking energy: -147.778 Base-Backbone interact. energy: 1.095 local terms energy: -134.947837 where: bonds (distance) C4'-P energy: -22.536 bonds (distance) P-C4' energy: -27.720 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -40.478 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -522.260681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.260681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.321793 (E_RNA) where: Base-Base interactions energy: -388.088 where: short stacking energy: -142.996 Base-Backbone interact. energy: 2.797 local terms energy: -138.030940 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -21.213 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -41.653 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -498.296343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.296343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.051488 (E_RNA) where: Base-Base interactions energy: -367.705 where: short stacking energy: -133.977 Base-Backbone interact. energy: 1.785 local terms energy: -134.132206 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -22.669 flat angles C4'-P-C4' energy: -30.815 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -37.276 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -465.634503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.634503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.613514 (E_RNA) where: Base-Base interactions energy: -347.719 where: short stacking energy: -119.423 Base-Backbone interact. energy: -0.814 local terms energy: -118.080335 where: bonds (distance) C4'-P energy: -19.679 bonds (distance) P-C4' energy: -10.397 flat angles C4'-P-C4' energy: -23.511 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -42.936 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -473.691639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.691639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.114416 (E_RNA) where: Base-Base interactions energy: -353.978 where: short stacking energy: -130.650 Base-Backbone interact. energy: -0.340 local terms energy: -122.796533 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -18.078 flat angles C4'-P-C4' energy: -27.066 flat angles P-C4'-P energy: -15.419 tors. eta vs tors. theta energy: -40.404 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -597.417410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.417410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.567504 (E_RNA) where: Base-Base interactions energy: -425.686 where: short stacking energy: -169.176 Base-Backbone interact. energy: -0.001 local terms energy: -171.880589 where: bonds (distance) C4'-P energy: -29.694 bonds (distance) P-C4' energy: -30.618 flat angles C4'-P-C4' energy: -35.894 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -51.134 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -595.235587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.235587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.452252 (E_RNA) where: Base-Base interactions energy: -435.228 where: short stacking energy: -167.025 Base-Backbone interact. energy: -0.013 local terms energy: -160.211112 where: bonds (distance) C4'-P energy: -23.122 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -562.887648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.887648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.253796 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -160.242 Base-Backbone interact. energy: -0.280 local terms energy: -150.140360 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -43.791 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.811 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -542.171716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.171716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.461882 (E_RNA) where: Base-Base interactions energy: -398.922 where: short stacking energy: -144.821 Base-Backbone interact. energy: -0.728 local terms energy: -142.811833 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -25.823 flat angles C4'-P-C4' energy: -28.268 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -37.901 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: 7 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -543.823468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.823468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.125943 (E_RNA) where: Base-Base interactions energy: -407.665 where: short stacking energy: -146.587 Base-Backbone interact. energy: 0.471 local terms energy: -136.931984 where: bonds (distance) C4'-P energy: -18.429 bonds (distance) P-C4' energy: -28.328 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -39.468 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: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -515.883225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.883225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.483527 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -139.504 Base-Backbone interact. energy: -0.371 local terms energy: -139.201123 where: bonds (distance) C4'-P energy: -23.831 bonds (distance) P-C4' energy: -22.969 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -22.203 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 3.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -533.861210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.861210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.912859 (E_RNA) where: Base-Base interactions energy: -400.459 where: short stacking energy: -146.599 Base-Backbone interact. energy: 1.058 local terms energy: -134.979857 where: bonds (distance) C4'-P energy: -26.263 bonds (distance) P-C4' energy: -21.564 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -39.554 Dist. restrs. and SS energy: 0.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -504.638240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.638240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.482787 (E_RNA) where: Base-Base interactions energy: -371.668 where: short stacking energy: -136.215 Base-Backbone interact. energy: -0.526 local terms energy: -136.289088 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -26.297 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -40.187 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -471.696722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.696722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.909566 (E_RNA) where: Base-Base interactions energy: -352.208 where: short stacking energy: -134.419 Base-Backbone interact. energy: -0.118 local terms energy: -123.583466 where: bonds (distance) C4'-P energy: -21.604 bonds (distance) P-C4' energy: -22.066 flat angles C4'-P-C4' energy: -24.797 flat angles P-C4'-P energy: -17.341 tors. eta vs tors. theta energy: -37.775 Dist. restrs. and SS energy: 4.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -467.448593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.448593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.108590 (E_RNA) where: Base-Base interactions energy: -348.899 where: short stacking energy: -121.326 Base-Backbone interact. energy: 1.968 local terms energy: -121.177098 where: bonds (distance) C4'-P energy: -19.106 bonds (distance) P-C4' energy: -17.640 flat angles C4'-P-C4' energy: -26.123 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -34.625 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: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -612.884745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.884745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.398140 (E_RNA) where: Base-Base interactions energy: -437.343 where: short stacking energy: -170.324 Base-Backbone interact. energy: -0.001 local terms energy: -176.437927 where: bonds (distance) C4'-P energy: -28.443 bonds (distance) P-C4' energy: -32.814 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -29.783 tors. eta vs tors. theta energy: -51.280 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -590.083792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.083792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.589626 (E_RNA) where: Base-Base interactions energy: -424.461 where: short stacking energy: -156.194 Base-Backbone interact. energy: 1.140 local terms energy: -167.369403 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -48.504 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -552.498890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.498890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.347771 (E_RNA) where: Base-Base interactions energy: -410.192 where: short stacking energy: -146.282 Base-Backbone interact. energy: -0.716 local terms energy: -143.440196 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -24.285 flat angles C4'-P-C4' energy: -29.858 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -42.565 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -558.961932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.961932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.120363 (E_RNA) where: Base-Base interactions energy: -416.607 where: short stacking energy: -160.410 Base-Backbone interact. energy: -0.223 local terms energy: -142.380550 where: bonds (distance) C4'-P energy: -23.805 bonds (distance) P-C4' energy: -27.556 flat angles C4'-P-C4' energy: -22.707 flat angles P-C4'-P energy: -23.648 tors. eta vs tors. theta energy: -44.665 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -532.124973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.124973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.639294 (E_RNA) where: Base-Base interactions energy: -390.482 where: short stacking energy: -139.399 Base-Backbone interact. energy: -1.619 local terms energy: -140.538419 where: bonds (distance) C4'-P energy: -24.031 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -27.709 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -41.271 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -535.234029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.234029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.428640 (E_RNA) where: Base-Base interactions energy: -391.149 where: short stacking energy: -143.719 Base-Backbone interact. energy: -0.668 local terms energy: -144.611994 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -27.492 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -42.558 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -524.573289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.573289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.948636 (E_RNA) where: Base-Base interactions energy: -398.100 where: short stacking energy: -147.541 Base-Backbone interact. energy: 3.973 local terms energy: -130.821469 where: bonds (distance) C4'-P energy: -15.124 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -40.124 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -497.976780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.976780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.814630 (E_RNA) where: Base-Base interactions energy: -383.405 where: short stacking energy: -141.138 Base-Backbone interact. energy: -0.595 local terms energy: -114.814603 where: bonds (distance) C4'-P energy: -17.151 bonds (distance) P-C4' energy: -13.872 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -17.553 tors. eta vs tors. theta energy: -37.670 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -492.566918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.566918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.726957 (E_RNA) where: Base-Base interactions energy: -367.475 where: short stacking energy: -140.503 Base-Backbone interact. energy: 0.154 local terms energy: -128.406757 where: bonds (distance) C4'-P energy: -21.196 bonds (distance) P-C4' energy: -17.321 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -17.741 tors. eta vs tors. theta energy: -43.194 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -470.443833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.443833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.041872 (E_RNA) where: Base-Base interactions energy: -349.121 where: short stacking energy: -128.565 Base-Backbone interact. energy: 1.787 local terms energy: -125.708256 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -15.102 flat angles C4'-P-C4' energy: -26.758 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -37.948 Dist. restrs. and SS energy: 2.598 (S_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: 103 Temperature: 0.900000 Total energy: -602.883837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.883837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.989547 (E_RNA) where: Base-Base interactions energy: -437.548 where: short stacking energy: -170.322 Base-Backbone interact. energy: -0.157 local terms energy: -165.284376 where: bonds (distance) C4'-P energy: -27.436 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -51.333 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: 103 Temperature: 0.950000 Total energy: -591.673795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.673795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.119824 (E_RNA) where: Base-Base interactions energy: -429.030 where: short stacking energy: -166.496 Base-Backbone interact. energy: -0.011 local terms energy: -163.079059 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -33.483 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.978 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -548.965458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.965458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.698720 (E_RNA) where: Base-Base interactions energy: -403.374 where: short stacking energy: -148.333 Base-Backbone interact. energy: -1.167 local terms energy: -145.158021 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -15.804 tors. eta vs tors. theta energy: -39.869 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: 4, replica: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -557.239843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.239843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.663746 (E_RNA) where: Base-Base interactions energy: -403.719 where: short stacking energy: -144.044 Base-Backbone interact. energy: -0.231 local terms energy: -153.713631 where: bonds (distance) C4'-P energy: -28.241 bonds (distance) P-C4' energy: -28.576 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -24.880 tors. eta vs tors. theta energy: -41.180 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: 103 Temperature: 1.100000 Total energy: -532.876346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.876346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.647406 (E_RNA) where: Base-Base interactions energy: -400.615 where: short stacking energy: -149.592 Base-Backbone interact. energy: 3.069 local terms energy: -136.101799 where: bonds (distance) C4'-P energy: -19.447 bonds (distance) P-C4' energy: -22.421 flat angles C4'-P-C4' energy: -30.873 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -41.993 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: 6, replica: 2 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -534.400742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.400742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.519245 (E_RNA) where: Base-Base interactions energy: -389.363 where: short stacking energy: -144.116 Base-Backbone interact. energy: 0.537 local terms energy: -145.692444 where: bonds (distance) C4'-P energy: -20.683 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -28.654 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -41.286 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: 7 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -512.790569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.790569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.092993 (E_RNA) where: Base-Base interactions energy: -378.598 where: short stacking energy: -133.001 Base-Backbone interact. energy: -0.217 local terms energy: -137.277871 where: bonds (distance) C4'-P energy: -24.184 bonds (distance) P-C4' energy: -19.699 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -40.542 Dist. restrs. and SS energy: 3.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -531.884758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.884758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.661199 (E_RNA) where: Base-Base interactions energy: -393.156 where: short stacking energy: -150.655 Base-Backbone interact. energy: -0.011 local terms energy: -140.494039 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -27.552 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -17.794 tors. eta vs tors. theta energy: -46.190 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -504.927895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.927895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.872025 (E_RNA) where: Base-Base interactions energy: -375.593 where: short stacking energy: -139.728 Base-Backbone interact. energy: -0.874 local terms energy: -132.404976 where: bonds (distance) C4'-P energy: -11.670 bonds (distance) P-C4' energy: -27.029 flat angles C4'-P-C4' energy: -27.872 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -37.650 Dist. restrs. and SS energy: 3.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -471.642079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.642079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.896192 (E_RNA) where: Base-Base interactions energy: -347.263 where: short stacking energy: -121.431 Base-Backbone interact. energy: 0.143 local terms energy: -125.775693 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -23.227 flat angles C4'-P-C4' energy: -26.621 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -598.970787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.970787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075449 (E_RNA) where: Base-Base interactions energy: -434.161 where: short stacking energy: -167.871 Base-Backbone interact. energy: -0.041 local terms energy: -164.873008 where: bonds (distance) C4'-P energy: -26.368 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -33.130 flat angles P-C4'-P energy: -25.970 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -608.535728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.535728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.746898 (E_RNA) where: Base-Base interactions energy: -439.785 where: short stacking energy: -169.168 Base-Backbone interact. energy: -0.001 local terms energy: -168.960936 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -30.521 flat angles C4'-P-C4' energy: -34.728 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: -51.652 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: 10 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -560.956525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.956525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.246334 (E_RNA) where: Base-Base interactions energy: -413.275 where: short stacking energy: -147.545 Base-Backbone interact. energy: -0.541 local terms energy: -147.430117 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -27.317 flat angles C4'-P-C4' energy: -28.674 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -44.217 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: 9 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -537.304031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.304031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.459251 (E_RNA) where: Base-Base interactions energy: -392.351 where: short stacking energy: -147.246 Base-Backbone interact. energy: -0.723 local terms energy: -149.385553 where: bonds (distance) C4'-P energy: -28.283 bonds (distance) P-C4' energy: -27.071 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -21.668 tors. eta vs tors. theta energy: -38.895 Dist. restrs. and SS energy: 5.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -535.208438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.208438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.553127 (E_RNA) where: Base-Base interactions energy: -398.377 where: short stacking energy: -150.987 Base-Backbone interact. energy: 0.936 local terms energy: -138.112417 where: bonds (distance) C4'-P energy: -21.618 bonds (distance) P-C4' energy: -23.461 flat angles C4'-P-C4' energy: -31.056 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -37.767 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: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -524.773019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.773019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.439616 (E_RNA) where: Base-Base interactions energy: -388.170 where: short stacking energy: -138.464 Base-Backbone interact. energy: 0.825 local terms energy: -142.088294 where: bonds (distance) C4'-P energy: -25.758 bonds (distance) P-C4' energy: -23.745 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -43.958 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.994 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -556.031066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.031066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.377032 (E_RNA) where: Base-Base interactions energy: -408.647 where: short stacking energy: -157.151 Base-Backbone interact. energy: -0.006 local terms energy: -147.723828 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -49.714 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: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -512.195650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.195650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.954248 (E_RNA) where: Base-Base interactions energy: -391.808 where: short stacking energy: -143.107 Base-Backbone interact. energy: -0.645 local terms energy: -122.501106 where: bonds (distance) C4'-P energy: -16.066 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -20.475 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -478.275745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.275745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.937339 (E_RNA) where: Base-Base interactions energy: -353.800 where: short stacking energy: -134.634 Base-Backbone interact. energy: 2.143 local terms energy: -129.280129 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -21.081 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -18.101 tors. eta vs tors. theta energy: -36.965 Dist. restrs. and SS energy: 2.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -503.019261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.019261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.071304 (E_RNA) where: Base-Base interactions energy: -389.147 where: short stacking energy: -141.063 Base-Backbone interact. energy: 4.834 local terms energy: -120.644146 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -19.120 flat angles C4'-P-C4' energy: -21.343 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.886 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -598.439084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.439084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.910287 (E_RNA) where: Base-Base interactions energy: -441.371 where: short stacking energy: -170.932 Base-Backbone interact. energy: -0.004 local terms energy: -157.535335 where: bonds (distance) C4'-P energy: -26.057 bonds (distance) P-C4' energy: -23.563 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -26.616 tors. eta vs tors. theta energy: -49.248 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -600.829042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.829042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.905412 (E_RNA) where: Base-Base interactions energy: -432.368 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.002 local terms energy: -168.535093 where: bonds (distance) C4'-P energy: -29.813 bonds (distance) P-C4' energy: -30.082 flat angles C4'-P-C4' energy: -34.591 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -564.625445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.625445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.768500 (E_RNA) where: Base-Base interactions energy: -414.953 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.405 local terms energy: -149.410809 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -46.025 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: 9 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -533.282949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.282949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.354935 (E_RNA) where: Base-Base interactions energy: -390.849 where: short stacking energy: -140.739 Base-Backbone interact. energy: -0.327 local terms energy: -144.178612 where: bonds (distance) C4'-P energy: -29.673 bonds (distance) P-C4' energy: -32.132 flat angles C4'-P-C4' energy: -28.951 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -35.043 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -533.412003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.412003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.726148 (E_RNA) where: Base-Base interactions energy: -391.295 where: short stacking energy: -146.687 Base-Backbone interact. energy: 0.787 local terms energy: -143.218873 where: bonds (distance) C4'-P energy: -20.564 bonds (distance) P-C4' energy: -29.993 flat angles C4'-P-C4' energy: -27.665 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -40.383 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -562.226574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.226574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.457525 (E_RNA) where: Base-Base interactions energy: -416.631 where: short stacking energy: -155.569 Base-Backbone interact. energy: -0.213 local terms energy: -145.613548 where: bonds (distance) C4'-P energy: -25.424 bonds (distance) P-C4' energy: -15.505 flat angles C4'-P-C4' energy: -32.420 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -52.447 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -520.198625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.198625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.686638 (E_RNA) where: Base-Base interactions energy: -388.156 where: short stacking energy: -145.556 Base-Backbone interact. energy: 3.434 local terms energy: -136.678998 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -20.371 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -18.431 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -487.868350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.868350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.441379 (E_RNA) where: Base-Base interactions energy: -368.122 where: short stacking energy: -138.581 Base-Backbone interact. energy: 0.520 local terms energy: -122.839299 where: bonds (distance) C4'-P energy: -26.507 bonds (distance) P-C4' energy: -12.373 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 2.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -512.818757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.818757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701887 (E_RNA) where: Base-Base interactions energy: -382.090 where: short stacking energy: -137.970 Base-Backbone interact. energy: 0.087 local terms energy: -132.698790 where: bonds (distance) C4'-P energy: -19.587 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -494.759969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.759969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.702713 (E_RNA) where: Base-Base interactions energy: -369.689 where: short stacking energy: -135.854 Base-Backbone interact. energy: 1.236 local terms energy: -128.250007 where: bonds (distance) C4'-P energy: -22.490 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -26.722 flat angles P-C4'-P energy: -16.839 tors. eta vs tors. theta energy: -37.739 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -596.629952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.629952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.969576 (E_RNA) where: Base-Base interactions energy: -434.071 where: short stacking energy: -168.642 Base-Backbone interact. energy: -0.001 local terms energy: -164.200735 where: bonds (distance) C4'-P energy: -29.771 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -34.153 flat angles P-C4'-P energy: -25.301 tors. eta vs tors. theta energy: -50.711 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.303 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -600.762337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.762337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.972364 (E_RNA) where: Base-Base interactions energy: -430.800 where: short stacking energy: -169.255 Base-Backbone interact. energy: -0.003 local terms energy: -170.169681 where: bonds (distance) C4'-P energy: -31.977 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -33.993 flat angles P-C4'-P energy: -22.641 tors. eta vs tors. theta energy: -52.680 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: 10 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -556.442844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.442844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.943693 (E_RNA) where: Base-Base interactions energy: -409.575 where: short stacking energy: -150.213 Base-Backbone interact. energy: 0.704 local terms energy: -148.393247 where: bonds (distance) C4'-P energy: -26.267 bonds (distance) P-C4' energy: -31.216 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -16.820 tors. eta vs tors. theta energy: -44.557 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.321 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -525.537000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.537000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.171180 (E_RNA) where: Base-Base interactions energy: -390.681 where: short stacking energy: -149.061 Base-Backbone interact. energy: 0.529 local terms energy: -138.019968 where: bonds (distance) C4'-P energy: -24.037 bonds (distance) P-C4' energy: -28.451 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -18.928 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 2.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -576.033867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.033867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.465982 (E_RNA) where: Base-Base interactions energy: -433.028 where: short stacking energy: -165.100 Base-Backbone interact. energy: -0.045 local terms energy: -143.392864 where: bonds (distance) C4'-P energy: -12.336 bonds (distance) P-C4' energy: -28.723 flat angles C4'-P-C4' energy: -29.312 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -50.857 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: 5 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -516.388010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.388010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.258797 (E_RNA) where: Base-Base interactions energy: -396.737 where: short stacking energy: -143.473 Base-Backbone interact. energy: 2.054 local terms energy: -122.575839 where: bonds (distance) C4'-P energy: -16.529 bonds (distance) P-C4' energy: -19.331 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -518.266107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.266107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.818999 (E_RNA) where: Base-Base interactions energy: -380.771 where: short stacking energy: -143.715 Base-Backbone interact. energy: 2.990 local terms energy: -141.037918 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -19.159 tors. eta vs tors. theta energy: -40.055 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: 8, replica: 3 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -487.650422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.650422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.572750 (E_RNA) where: Base-Base interactions energy: -359.375 where: short stacking energy: -135.851 Base-Backbone interact. energy: -0.118 local terms energy: -131.079337 where: bonds (distance) C4'-P energy: -23.067 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -19.703 tors. eta vs tors. theta energy: -35.385 Dist. restrs. and SS energy: 2.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -495.488983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.488983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.873200 (E_RNA) where: Base-Base interactions energy: -369.043 where: short stacking energy: -143.890 Base-Backbone interact. energy: -0.246 local terms energy: -130.736059 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -35.027 Dist. restrs. and SS energy: 4.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -483.720006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.720006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.836681 (E_RNA) where: Base-Base interactions energy: -364.814 where: short stacking energy: -132.676 Base-Backbone interact. energy: 0.528 local terms energy: -120.551411 where: bonds (distance) C4'-P energy: -11.446 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -26.337 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -35.763 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -598.326080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.326080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.675075 (E_RNA) where: Base-Base interactions energy: -432.338 where: short stacking energy: -166.885 Base-Backbone interact. energy: -0.001 local terms energy: -166.335828 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -34.442 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -51.491 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: 10 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -565.695688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.695688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.042574 (E_RNA) where: Base-Base interactions energy: -423.125 where: short stacking energy: -159.815 Base-Backbone interact. energy: -0.458 local terms energy: -146.487365 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -27.591 flat angles C4'-P-C4' energy: -29.282 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -43.135 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.028 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -589.239339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.239339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.563807 (E_RNA) where: Base-Base interactions energy: -426.494 where: short stacking energy: -164.899 Base-Backbone interact. energy: -0.000 local terms energy: -163.069230 where: bonds (distance) C4'-P energy: -23.043 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -35.353 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -49.523 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -575.926645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.926645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.192636 (E_RNA) where: Base-Base interactions energy: -419.832 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.002 local terms energy: -156.358375 where: bonds (distance) C4'-P energy: -25.648 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.690 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: 107 Temperature: 1.100000 Total energy: -533.494180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.494180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.379277 (E_RNA) where: Base-Base interactions energy: -402.748 where: short stacking energy: -146.583 Base-Backbone interact. energy: -0.315 local terms energy: -131.315520 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -17.914 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: -37.784 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: 6, replica: 2 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -523.479580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.479580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.971718 (E_RNA) where: Base-Base interactions energy: -380.335 where: short stacking energy: -145.226 Base-Backbone interact. energy: -0.026 local terms energy: -144.006653 where: bonds (distance) C4'-P energy: -26.170 bonds (distance) P-C4' energy: -29.136 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.396 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -510.529779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.529779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.733955 (E_RNA) where: Base-Base interactions energy: -377.756 where: short stacking energy: -138.229 Base-Backbone interact. energy: -0.193 local terms energy: -134.784710 where: bonds (distance) C4'-P energy: -12.398 bonds (distance) P-C4' energy: -30.656 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -41.518 Dist. restrs. and SS energy: 2.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -481.806377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.806377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.639304 (E_RNA) where: Base-Base interactions energy: -355.796 where: short stacking energy: -125.563 Base-Backbone interact. energy: -0.222 local terms energy: -127.621907 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -31.117 flat angles P-C4'-P energy: -11.365 tors. eta vs tors. theta energy: -36.213 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -482.400194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.400194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.762944 (E_RNA) where: Base-Base interactions energy: -364.116 where: short stacking energy: -129.872 Base-Backbone interact. energy: 2.462 local terms energy: -122.109377 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -26.385 flat angles P-C4'-P energy: -18.552 tors. eta vs tors. theta energy: -34.417 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -472.846261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.846261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.507139 (E_RNA) where: Base-Base interactions energy: -348.307 where: short stacking energy: -127.725 Base-Backbone interact. energy: 1.632 local terms energy: -130.831834 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -23.188 flat angles P-C4'-P energy: -23.849 tors. eta vs tors. theta energy: -34.381 Dist. restrs. and SS energy: 4.661 (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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -596.858935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.858935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.004832 (E_RNA) where: Base-Base interactions energy: -436.169 where: short stacking energy: -169.520 Base-Backbone interact. energy: -0.001 local terms energy: -160.834934 where: bonds (distance) C4'-P energy: -23.360 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -49.041 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -571.927286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.927286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.284553 (E_RNA) where: Base-Base interactions energy: -416.737 where: short stacking energy: -154.036 Base-Backbone interact. energy: -0.416 local terms energy: -155.131724 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -31.223 flat angles C4'-P-C4' energy: -27.801 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -45.129 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: 4 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -585.492754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.492754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744764 (E_RNA) where: Base-Base interactions energy: -429.350 where: short stacking energy: -165.263 Base-Backbone interact. energy: -0.001 local terms energy: -156.394133 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -20.170 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -26.707 tors. eta vs tors. theta energy: -49.275 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: 6 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -587.391389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.391389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.909920 (E_RNA) where: Base-Base interactions energy: -426.677 where: short stacking energy: -169.156 Base-Backbone interact. energy: -0.002 local terms energy: -161.230542 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -28.977 flat angles C4'-P-C4' energy: -31.428 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -52.212 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: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -534.722394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.722394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.979444 (E_RNA) where: Base-Base interactions energy: -397.104 where: short stacking energy: -150.798 Base-Backbone interact. energy: -0.247 local terms energy: -137.628442 where: bonds (distance) C4'-P energy: -21.537 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -18.705 tors. eta vs tors. theta energy: -40.634 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -520.199503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.199503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.219149 (E_RNA) where: Base-Base interactions energy: -376.308 where: short stacking energy: -136.633 Base-Backbone interact. energy: -0.974 local terms energy: -145.937335 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -31.568 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -37.048 Dist. restrs. and SS energy: 3.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -512.434037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.434037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.420207 (E_RNA) where: Base-Base interactions energy: -378.001 where: short stacking energy: -141.859 Base-Backbone interact. energy: 0.937 local terms energy: -137.355333 where: bonds (distance) C4'-P energy: -20.038 bonds (distance) P-C4' energy: -26.562 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -18.896 tors. eta vs tors. theta energy: -42.294 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: 8, replica: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -485.475976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.475976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.390839 (E_RNA) where: Base-Base interactions energy: -358.401 where: short stacking energy: -128.630 Base-Backbone interact. energy: 1.547 local terms energy: -130.536865 where: bonds (distance) C4'-P energy: -16.518 bonds (distance) P-C4' energy: -32.140 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -16.479 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -491.400869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.400869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.185543 (E_RNA) where: Base-Base interactions energy: -357.717 where: short stacking energy: -137.582 Base-Backbone interact. energy: -0.453 local terms energy: -141.015595 where: bonds (distance) C4'-P energy: -25.480 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -39.044 Dist. restrs. and SS energy: 7.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -474.552155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.552155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.535272 (E_RNA) where: Base-Base interactions energy: -355.218 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.383 local terms energy: -119.934874 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -11.427 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -38.826 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -593.280773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.280773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.694178 (E_RNA) where: Base-Base interactions energy: -424.077 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.045 local terms energy: -169.572267 where: bonds (distance) C4'-P energy: -27.387 bonds (distance) P-C4' energy: -26.757 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -28.701 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -594.506003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.506003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.425910 (E_RNA) where: Base-Base interactions energy: -430.484 where: short stacking energy: -164.342 Base-Backbone interact. energy: -0.002 local terms energy: -164.940429 where: bonds (distance) C4'-P energy: -22.131 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -33.986 flat angles P-C4'-P energy: -27.459 tors. eta vs tors. theta energy: -50.533 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -572.985661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.985661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.116174 (E_RNA) where: Base-Base interactions energy: -424.592 where: short stacking energy: -158.278 Base-Backbone interact. energy: -0.421 local terms energy: -148.274596 where: bonds (distance) C4'-P energy: -23.893 bonds (distance) P-C4' energy: -27.793 flat angles C4'-P-C4' energy: -26.591 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -45.691 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -575.400912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.400912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.571640 (E_RNA) where: Base-Base interactions energy: -425.273 where: short stacking energy: -165.217 Base-Backbone interact. energy: -0.003 local terms energy: -150.296011 where: bonds (distance) C4'-P energy: -25.692 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -30.598 flat angles P-C4'-P energy: -20.777 tors. eta vs tors. theta energy: -48.018 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -538.977928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.977928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.287499 (E_RNA) where: Base-Base interactions energy: -395.544 where: short stacking energy: -146.737 Base-Backbone interact. energy: -0.168 local terms energy: -143.576062 where: bonds (distance) C4'-P energy: -25.555 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -529.353053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.353053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.590432 (E_RNA) where: Base-Base interactions energy: -401.038 where: short stacking energy: -146.086 Base-Backbone interact. energy: -0.900 local terms energy: -127.651676 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -23.490 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -512.757231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.757231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.338166 (E_RNA) where: Base-Base interactions energy: -386.520 where: short stacking energy: -141.800 Base-Backbone interact. energy: -0.048 local terms energy: -130.770340 where: bonds (distance) C4'-P energy: -23.469 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -27.331 flat angles P-C4'-P energy: -15.041 tors. eta vs tors. theta energy: -38.700 Dist. restrs. and SS energy: 4.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -501.491600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.491600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.424092 (E_RNA) where: Base-Base interactions energy: -381.038 where: short stacking energy: -139.843 Base-Backbone interact. energy: -1.056 local terms energy: -121.330308 where: bonds (distance) C4'-P energy: -21.434 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -22.327 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -40.668 Dist. restrs. and SS energy: 1.932 (S_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: 109 Temperature: 1.300000 Total energy: -486.537059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.537059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.336580 (E_RNA) where: Base-Base interactions energy: -359.195 where: short stacking energy: -128.478 Base-Backbone interact. energy: 0.009 local terms energy: -130.151119 where: bonds (distance) C4'-P energy: -19.973 bonds (distance) P-C4' energy: -19.979 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 2.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -474.167457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.167457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.678917 (E_RNA) where: Base-Base interactions energy: -346.840 where: short stacking energy: -127.988 Base-Backbone interact. energy: -1.324 local terms energy: -131.515196 where: bonds (distance) C4'-P energy: -14.701 bonds (distance) P-C4' energy: -27.100 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -23.452 tors. eta vs tors. theta energy: -39.743 Dist. restrs. and SS energy: 5.511 (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: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -593.814454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.814454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.140033 (E_RNA) where: Base-Base interactions energy: -429.669 where: short stacking energy: -168.683 Base-Backbone interact. energy: -0.021 local terms energy: -164.449632 where: bonds (distance) C4'-P energy: -25.328 bonds (distance) P-C4' energy: -28.705 flat angles C4'-P-C4' energy: -36.258 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -51.420 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: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -583.922028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.922028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.079470 (E_RNA) where: Base-Base interactions energy: -427.766 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.003 local terms energy: -159.152126 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -32.951 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.841 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -590.990122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.990122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.509231 (E_RNA) where: Base-Base interactions energy: -423.819 where: short stacking energy: -164.261 Base-Backbone interact. energy: -0.157 local terms energy: -167.533214 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -29.913 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -22.857 tors. eta vs tors. theta energy: -50.534 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: 10 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -564.882240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.882240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.995987 (E_RNA) where: Base-Base interactions energy: -407.711 where: short stacking energy: -152.859 Base-Backbone interact. energy: -0.218 local terms energy: -157.067147 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -48.451 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: 2 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -540.736486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.736486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.980083 (E_RNA) where: Base-Base interactions energy: -399.313 where: short stacking energy: -146.724 Base-Backbone interact. energy: 0.097 local terms energy: -141.764279 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -41.365 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: 110 Temperature: 1.150000 Total energy: -530.604604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.604604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.959689 (E_RNA) where: Base-Base interactions energy: -397.614 where: short stacking energy: -146.468 Base-Backbone interact. energy: 1.982 local terms energy: -135.328238 where: bonds (distance) C4'-P energy: -19.378 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -38.939 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: 9 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -518.634033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.634033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.710351 (E_RNA) where: Base-Base interactions energy: -383.605 where: short stacking energy: -142.211 Base-Backbone interact. energy: -1.516 local terms energy: -136.589791 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -22.909 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -17.827 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 3.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -504.022219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.022219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.797534 (E_RNA) where: Base-Base interactions energy: -377.674 where: short stacking energy: -145.786 Base-Backbone interact. energy: -0.370 local terms energy: -126.753040 where: bonds (distance) C4'-P energy: -17.340 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -19.419 tors. eta vs tors. theta energy: -38.349 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -479.061143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.061143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.340570 (E_RNA) where: Base-Base interactions energy: -359.096 where: short stacking energy: -131.855 Base-Backbone interact. energy: -0.076 local terms energy: -121.168630 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -19.316 flat angles C4'-P-C4' energy: -26.249 flat angles P-C4'-P energy: -12.783 tors. eta vs tors. theta energy: -35.258 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -488.708956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.708956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.144924 (E_RNA) where: Base-Base interactions energy: -361.748 where: short stacking energy: -136.733 Base-Backbone interact. energy: -0.520 local terms energy: -127.877499 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -21.008 flat angles C4'-P-C4' energy: -25.443 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -592.481604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.481604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.799908 (E_RNA) where: Base-Base interactions energy: -429.792 where: short stacking energy: -168.097 Base-Backbone interact. energy: -0.002 local terms energy: -163.006068 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -31.896 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -51.079 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: 2, replica: 1 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -590.499876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.499876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.820495 (E_RNA) where: Base-Base interactions energy: -423.769 where: short stacking energy: -163.019 Base-Backbone interact. energy: 1.329 local terms energy: -168.545712 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -34.950 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -583.693386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.693386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.207466 (E_RNA) where: Base-Base interactions energy: -429.799 where: short stacking energy: -167.801 Base-Backbone interact. energy: -0.009 local terms energy: -154.399391 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -51.304 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: 4, replica: 10 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -554.951997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.951997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.248285 (E_RNA) where: Base-Base interactions energy: -410.654 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.613 local terms energy: -147.148657 where: bonds (distance) C4'-P energy: -28.203 bonds (distance) P-C4' energy: -25.985 flat angles C4'-P-C4' energy: -26.074 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -45.618 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.167 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -529.463898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.463898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.106224 (E_RNA) where: Base-Base interactions energy: -385.958 where: short stacking energy: -144.712 Base-Backbone interact. energy: -0.100 local terms energy: -144.048575 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -512.807196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.807196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.205284 (E_RNA) where: Base-Base interactions energy: -381.241 where: short stacking energy: -137.521 Base-Backbone interact. energy: 1.201 local terms energy: -134.613747 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -22.362 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -24.164 tors. eta vs tors. theta energy: -38.873 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -522.092276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.092276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.119823 (E_RNA) where: Base-Base interactions energy: -385.929 where: short stacking energy: -143.130 Base-Backbone interact. energy: -0.303 local terms energy: -136.887580 where: bonds (distance) C4'-P energy: -24.665 bonds (distance) P-C4' energy: -23.072 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -19.653 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -485.709944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.709944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.898032 (E_RNA) where: Base-Base interactions energy: -364.545 where: short stacking energy: -128.949 Base-Backbone interact. energy: 1.105 local terms energy: -126.458042 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -25.095 flat angles C4'-P-C4' energy: -24.021 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -34.460 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -497.279642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.279642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.141330 (E_RNA) where: Base-Base interactions energy: -365.633 where: short stacking energy: -138.992 Base-Backbone interact. energy: 0.495 local terms energy: -136.003283 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -25.038 flat angles P-C4'-P energy: -20.390 tors. eta vs tors. theta energy: -38.074 Dist. restrs. and SS energy: 3.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -480.959076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.959076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.405404 (E_RNA) where: Base-Base interactions energy: -344.943 where: short stacking energy: -135.041 Base-Backbone interact. energy: 0.784 local terms energy: -141.246644 where: bonds (distance) C4'-P energy: -24.596 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -17.416 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 4.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -598.254970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.254970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.405391 (E_RNA) where: Base-Base interactions energy: -439.251 where: short stacking energy: -170.884 Base-Backbone interact. energy: -0.000 local terms energy: -159.153671 where: bonds (distance) C4'-P energy: -24.145 bonds (distance) P-C4' energy: -28.929 flat angles C4'-P-C4' energy: -30.924 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.347 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -589.537837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.537837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.896504 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -165.931 Base-Backbone interact. energy: -0.001 local terms energy: -160.886020 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -26.373 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -21.444 tors. eta vs tors. theta energy: -51.005 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.111 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -592.013654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.013654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.136574 (E_RNA) where: Base-Base interactions energy: -429.830 where: short stacking energy: -166.982 Base-Backbone interact. energy: -0.387 local terms energy: -161.919478 where: bonds (distance) C4'-P energy: -32.233 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -49.701 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: 10 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -556.900842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.900842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.057245 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -155.569 Base-Backbone interact. energy: 0.067 local terms energy: -143.574970 where: bonds (distance) C4'-P energy: -30.024 bonds (distance) P-C4' energy: -20.779 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -523.773843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.773843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.726179 (E_RNA) where: Base-Base interactions energy: -385.132 where: short stacking energy: -141.714 Base-Backbone interact. energy: 0.444 local terms energy: -143.375798 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -30.157 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -540.082646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.082646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.765179 (E_RNA) where: Base-Base interactions energy: -399.655 where: short stacking energy: -150.260 Base-Backbone interact. energy: -0.036 local terms energy: -141.074538 where: bonds (distance) C4'-P energy: -22.170 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -40.057 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: 7, replica: 5 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -521.408900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.408900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.170550 (E_RNA) where: Base-Base interactions energy: -389.625 where: short stacking energy: -133.936 Base-Backbone interact. energy: 0.743 local terms energy: -133.288250 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -25.141 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -36.554 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -480.114299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.114299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.053839 (E_RNA) where: Base-Base interactions energy: -362.212 where: short stacking energy: -118.781 Base-Backbone interact. energy: 3.539 local terms energy: -123.380764 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -26.354 flat angles C4'-P-C4' energy: -25.220 flat angles P-C4'-P energy: -13.612 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -495.063823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.063823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.953766 (E_RNA) where: Base-Base interactions energy: -365.459 where: short stacking energy: -135.800 Base-Backbone interact. energy: -0.855 local terms energy: -131.638918 where: bonds (distance) C4'-P energy: -16.145 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -40.136 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: 10, replica: 7 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -488.633897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.633897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.123211 (E_RNA) where: Base-Base interactions energy: -369.732 where: short stacking energy: -133.143 Base-Backbone interact. energy: 2.736 local terms energy: -128.127397 where: bonds (distance) C4'-P energy: -22.077 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 6.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -594.852137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.852137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.990880 (E_RNA) where: Base-Base interactions energy: -432.258 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.000 local terms energy: -162.732769 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -32.960 flat angles C4'-P-C4' energy: -32.528 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.571 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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -595.023441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.023441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.232405 (E_RNA) where: Base-Base interactions energy: -429.871 where: short stacking energy: -168.259 Base-Backbone interact. energy: -0.010 local terms energy: -165.401083 where: bonds (distance) C4'-P energy: -22.850 bonds (distance) P-C4' energy: -34.099 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -25.386 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.209 (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: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -585.575442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.575442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.751471 (E_RNA) where: Base-Base interactions energy: -426.459 where: short stacking energy: -167.341 Base-Backbone interact. energy: -0.281 local terms energy: -159.011493 where: bonds (distance) C4'-P energy: -27.328 bonds (distance) P-C4' energy: -27.089 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -24.472 tors. eta vs tors. theta energy: -50.011 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: 113 Temperature: 1.050000 Total energy: -554.779055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.779055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.323682 (E_RNA) where: Base-Base interactions energy: -407.016 where: short stacking energy: -150.715 Base-Backbone interact. energy: -1.216 local terms energy: -147.091297 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -27.062 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -44.761 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -532.153233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.153233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.516841 (E_RNA) where: Base-Base interactions energy: -399.384 where: short stacking energy: -149.143 Base-Backbone interact. energy: -0.629 local terms energy: -134.503908 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -32.458 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -39.949 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -537.181144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.181144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.772691 (E_RNA) where: Base-Base interactions energy: -392.574 where: short stacking energy: -147.986 Base-Backbone interact. energy: -1.358 local terms energy: -143.970399 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -32.052 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -39.886 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -532.956036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.956036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.472878 (E_RNA) where: Base-Base interactions energy: -399.963 where: short stacking energy: -143.777 Base-Backbone interact. energy: 0.533 local terms energy: -134.042712 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -21.538 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -23.398 tors. eta vs tors. theta energy: -39.113 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: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -484.335656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.335656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.195795 (E_RNA) where: Base-Base interactions energy: -359.735 where: short stacking energy: -130.290 Base-Backbone interact. energy: -0.269 local terms energy: -128.191157 where: bonds (distance) C4'-P energy: -17.944 bonds (distance) P-C4' energy: -16.637 flat angles C4'-P-C4' energy: -31.846 flat angles P-C4'-P energy: -24.857 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 3.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -500.870982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.870982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.786502 (E_RNA) where: Base-Base interactions energy: -367.062 where: short stacking energy: -136.192 Base-Backbone interact. energy: -0.608 local terms energy: -137.116516 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -28.365 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -34.251 Dist. restrs. and SS energy: 3.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -482.756718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.756718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.235493 (E_RNA) where: Base-Base interactions energy: -362.911 where: short stacking energy: -131.724 Base-Backbone interact. energy: 2.264 local terms energy: -125.588439 where: bonds (distance) C4'-P energy: -17.000 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -27.097 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -35.361 Dist. restrs. and SS energy: 3.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -595.490046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.490046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.754354 (E_RNA) where: Base-Base interactions energy: -436.472 where: short stacking energy: -168.899 Base-Backbone interact. energy: -0.157 local terms energy: -159.125743 where: bonds (distance) C4'-P energy: -22.874 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: -50.092 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: 4 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -590.988896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.988896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.432373 (E_RNA) where: Base-Base interactions energy: -428.554 where: short stacking energy: -166.533 Base-Backbone interact. energy: -0.000 local terms energy: -162.878097 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -27.665 flat angles C4'-P-C4' energy: -31.107 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -582.192425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.192425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.298058 (E_RNA) where: Base-Base interactions energy: -432.549 where: short stacking energy: -169.651 Base-Backbone interact. energy: -0.004 local terms energy: -149.745271 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -31.299 flat angles P-C4'-P energy: -20.232 tors. eta vs tors. theta energy: -49.088 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: 114 Temperature: 1.050000 Total energy: -573.448107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.448107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.054619 (E_RNA) where: Base-Base interactions energy: -418.509 where: short stacking energy: -155.632 Base-Backbone interact. energy: -0.512 local terms energy: -155.033739 where: bonds (distance) C4'-P energy: -26.098 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -32.913 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -43.919 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: 2 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -539.918383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.918383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.787503 (E_RNA) where: Base-Base interactions energy: -397.160 where: short stacking energy: -145.017 Base-Backbone interact. energy: -0.331 local terms energy: -144.332627 where: bonds (distance) C4'-P energy: -25.014 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -27.604 flat angles P-C4'-P energy: -23.506 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -523.604575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.604575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.963430 (E_RNA) where: Base-Base interactions energy: -385.570 where: short stacking energy: -137.326 Base-Backbone interact. energy: 2.133 local terms energy: -140.526453 where: bonds (distance) C4'-P energy: -20.590 bonds (distance) P-C4' energy: -34.082 flat angles C4'-P-C4' energy: -26.875 flat angles P-C4'-P energy: -19.061 tors. eta vs tors. theta energy: -39.919 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -496.596819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.596819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.385406 (E_RNA) where: Base-Base interactions energy: -368.672 where: short stacking energy: -131.697 Base-Backbone interact. energy: -0.559 local terms energy: -130.154177 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -25.778 flat angles P-C4'-P energy: -17.216 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 2.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -509.453306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.453306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.563684 (E_RNA) where: Base-Base interactions energy: -377.211 where: short stacking energy: -132.767 Base-Backbone interact. energy: -0.342 local terms energy: -133.010881 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -19.657 flat angles C4'-P-C4' energy: -32.153 flat angles P-C4'-P energy: -20.577 tors. eta vs tors. theta energy: -37.085 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -474.990769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.990769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.562965 (E_RNA) where: Base-Base interactions energy: -370.710 where: short stacking energy: -129.134 Base-Backbone interact. energy: -0.174 local terms energy: -107.679085 where: bonds (distance) C4'-P energy: -22.007 bonds (distance) P-C4' energy: -11.934 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -16.068 tors. eta vs tors. theta energy: -34.064 Dist. restrs. and SS energy: 3.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -489.423003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.423003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.633298 (E_RNA) where: Base-Base interactions energy: -352.796 where: short stacking energy: -129.854 Base-Backbone interact. energy: -1.031 local terms energy: -138.806287 where: bonds (distance) C4'-P energy: -26.645 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -19.490 tors. eta vs tors. theta energy: -38.671 Dist. restrs. and SS energy: 3.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -609.832238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.832238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.916498 (E_RNA) where: Base-Base interactions energy: -441.372 where: short stacking energy: -169.509 Base-Backbone interact. energy: -0.001 local terms energy: -169.948917 where: bonds (distance) C4'-P energy: -27.684 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -35.032 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -51.007 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -593.501717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.501717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.666318 (E_RNA) where: Base-Base interactions energy: -430.126 where: short stacking energy: -166.297 Base-Backbone interact. energy: -0.023 local terms energy: -163.517877 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -29.489 flat angles C4'-P-C4' energy: -31.185 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -48.392 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -581.296662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.296662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.451234 (E_RNA) where: Base-Base interactions energy: -426.829 where: short stacking energy: -162.765 Base-Backbone interact. energy: -0.042 local terms energy: -154.579797 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -48.573 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: 115 Temperature: 1.050000 Total energy: -543.845953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.845953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.105717 (E_RNA) where: Base-Base interactions energy: -404.700 where: short stacking energy: -146.853 Base-Backbone interact. energy: 4.395 local terms energy: -143.972246 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -42.645 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -557.794393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.794393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.066089 (E_RNA) where: Base-Base interactions energy: -416.082 where: short stacking energy: -154.424 Base-Backbone interact. energy: -0.475 local terms energy: -141.508877 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -27.770 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -43.629 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: 6, replica: 9 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -532.397725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.397725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.974862 (E_RNA) where: Base-Base interactions energy: -387.558 where: short stacking energy: -144.920 Base-Backbone interact. energy: -0.727 local terms energy: -145.689761 where: bonds (distance) C4'-P energy: -23.861 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -41.597 Dist. restrs. and SS energy: 1.577 (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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -503.831019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.831019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.566185 (E_RNA) where: Base-Base interactions energy: -363.993 where: short stacking energy: -128.762 Base-Backbone interact. energy: 1.928 local terms energy: -142.501493 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -26.754 flat angles C4'-P-C4' energy: -31.298 flat angles P-C4'-P energy: -19.964 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -464.269726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.269726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.722507 (E_RNA) where: Base-Base interactions energy: -328.881 where: short stacking energy: -122.288 Base-Backbone interact. energy: 0.084 local terms energy: -136.925710 where: bonds (distance) C4'-P energy: -18.758 bonds (distance) P-C4' energy: -30.906 flat angles C4'-P-C4' energy: -34.259 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -34.028 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -506.888294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.888294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.661981 (E_RNA) where: Base-Base interactions energy: -384.394 where: short stacking energy: -136.096 Base-Backbone interact. energy: 1.276 local terms energy: -125.543059 where: bonds (distance) C4'-P energy: -18.257 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -28.909 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -35.172 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -485.077796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.077796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.397701 (E_RNA) where: Base-Base interactions energy: -355.403 where: short stacking energy: -127.936 Base-Backbone interact. energy: -0.389 local terms energy: -131.605593 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -25.768 flat angles P-C4'-P energy: -17.269 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 2.320 (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: 116 Temperature: 0.900000 Total energy: -600.514478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.514478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.691182 (E_RNA) where: Base-Base interactions energy: -434.656 where: short stacking energy: -166.812 Base-Backbone interact. energy: -0.041 local terms energy: -166.273620 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -27.499 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -25.385 tors. eta vs tors. theta energy: -51.759 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -585.813944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.813944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.145629 (E_RNA) where: Base-Base interactions energy: -421.348 where: short stacking energy: -165.327 Base-Backbone interact. energy: -0.004 local terms energy: -164.793709 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -29.121 flat angles C4'-P-C4' energy: -32.956 flat angles P-C4'-P energy: -21.564 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -587.538658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.538658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.661229 (E_RNA) where: Base-Base interactions energy: -421.345 where: short stacking energy: -164.544 Base-Backbone interact. energy: -0.000 local terms energy: -166.315849 where: bonds (distance) C4'-P energy: -31.948 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -26.776 tors. eta vs tors. theta energy: -50.149 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -544.245766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.245766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.650115 (E_RNA) where: Base-Base interactions energy: -405.841 where: short stacking energy: -150.752 Base-Backbone interact. energy: 1.289 local terms energy: -140.098533 where: bonds (distance) C4'-P energy: -23.677 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -28.363 flat angles P-C4'-P energy: -20.080 tors. eta vs tors. theta energy: -40.136 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -540.283155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.283155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.628066 (E_RNA) where: Base-Base interactions energy: -400.315 where: short stacking energy: -148.372 Base-Backbone interact. energy: -0.967 local terms energy: -139.345594 where: bonds (distance) C4'-P energy: -22.651 bonds (distance) P-C4' energy: -25.383 flat angles C4'-P-C4' energy: -31.072 flat angles P-C4'-P energy: -19.065 tors. eta vs tors. theta energy: -41.175 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: 10 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -542.341479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.341479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.497038 (E_RNA) where: Base-Base interactions energy: -406.723 where: short stacking energy: -153.212 Base-Backbone interact. energy: -1.004 local terms energy: -134.769594 where: bonds (distance) C4'-P energy: -21.308 bonds (distance) P-C4' energy: -22.753 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -19.545 tors. eta vs tors. theta energy: -43.549 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -516.943117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.943117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.635234 (E_RNA) where: Base-Base interactions energy: -381.056 where: short stacking energy: -134.291 Base-Backbone interact. energy: -0.170 local terms energy: -136.409838 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -20.283 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -18.241 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -462.748465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.748465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.561374 (E_RNA) where: Base-Base interactions energy: -352.385 where: short stacking energy: -124.632 Base-Backbone interact. energy: 0.920 local terms energy: -113.096501 where: bonds (distance) C4'-P energy: -19.493 bonds (distance) P-C4' energy: -14.591 flat angles C4'-P-C4' energy: -29.384 flat angles P-C4'-P energy: -15.261 tors. eta vs tors. theta energy: -34.366 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -503.371050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.371050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.364393 (E_RNA) where: Base-Base interactions energy: -377.877 where: short stacking energy: -133.009 Base-Backbone interact. energy: -1.069 local terms energy: -127.417974 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -19.816 tors. eta vs tors. theta energy: -37.807 Dist. restrs. and SS energy: 2.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -484.695702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.695702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.009324 (E_RNA) where: Base-Base interactions energy: -371.442 where: short stacking energy: -133.809 Base-Backbone interact. energy: -0.607 local terms energy: -116.577153 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -21.483 flat angles C4'-P-C4' energy: -23.516 flat angles P-C4'-P energy: -17.413 tors. eta vs tors. theta energy: -33.735 Dist. restrs. and SS energy: 3.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.617 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -601.640428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.640428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.123524 (E_RNA) where: Base-Base interactions energy: -432.849 where: short stacking energy: -164.603 Base-Backbone interact. energy: -0.003 local terms energy: -169.271451 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -23.998 tors. eta vs tors. theta energy: -51.072 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: 6 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -592.467342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.467342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.553572 (E_RNA) where: Base-Base interactions energy: -430.837 where: short stacking energy: -166.392 Base-Backbone interact. energy: -0.001 local terms energy: -161.715070 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -27.123 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -49.106 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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -587.497447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.497447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.588111 (E_RNA) where: Base-Base interactions energy: -421.209 where: short stacking energy: -159.291 Base-Backbone interact. energy: -0.004 local terms energy: -166.375797 where: bonds (distance) C4'-P energy: -29.084 bonds (distance) P-C4' energy: -26.139 flat angles C4'-P-C4' energy: -33.263 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -545.932021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.932021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.767145 (E_RNA) where: Base-Base interactions energy: -401.351 where: short stacking energy: -147.940 Base-Backbone interact. energy: 1.279 local terms energy: -147.694936 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -30.249 flat angles C4'-P-C4' energy: -31.615 flat angles P-C4'-P energy: -25.289 tors. eta vs tors. theta energy: -40.175 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -538.099257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.099257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.950761 (E_RNA) where: Base-Base interactions energy: -405.687 where: short stacking energy: -153.188 Base-Backbone interact. energy: 2.913 local terms energy: -136.176333 where: bonds (distance) C4'-P energy: -24.047 bonds (distance) P-C4' energy: -20.503 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -530.824062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.824062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.748840 (E_RNA) where: Base-Base interactions energy: -392.829 where: short stacking energy: -145.269 Base-Backbone interact. energy: -0.667 local terms energy: -138.996527 where: bonds (distance) C4'-P energy: -18.972 bonds (distance) P-C4' energy: -30.471 flat angles C4'-P-C4' energy: -23.819 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -43.736 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -519.234515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.234515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.024138 (E_RNA) where: Base-Base interactions energy: -383.049 where: short stacking energy: -135.812 Base-Backbone interact. energy: -0.629 local terms energy: -136.346792 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -20.561 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -40.668 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: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -496.507835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.507835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.719646 (E_RNA) where: Base-Base interactions energy: -380.806 where: short stacking energy: -144.351 Base-Backbone interact. energy: -0.169 local terms energy: -118.199823 where: bonds (distance) C4'-P energy: -20.313 bonds (distance) P-C4' energy: -13.138 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.406 tors. eta vs tors. theta energy: -33.962 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.456 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -460.209765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.209765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.874128 (E_RNA) where: Base-Base interactions energy: -348.733 where: short stacking energy: -119.330 Base-Backbone interact. energy: -0.716 local terms energy: -113.425843 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -18.462 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -35.296 Dist. restrs. and SS energy: 2.664 (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: 8 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -483.910669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.910669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.365080 (E_RNA) where: Base-Base interactions energy: -357.400 where: short stacking energy: -134.628 Base-Backbone interact. energy: -0.679 local terms energy: -129.285590 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -20.592 flat angles C4'-P-C4' energy: -27.136 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -38.944 Dist. restrs. and SS energy: 3.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -595.944227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.944227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.482146 (E_RNA) where: Base-Base interactions energy: -425.994 where: short stacking energy: -164.068 Base-Backbone interact. energy: -0.001 local terms energy: -170.486504 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -52.443 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: 2, replica: 6 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -600.889606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.889606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970625 (E_RNA) where: Base-Base interactions energy: -434.032 where: short stacking energy: -169.919 Base-Backbone interact. energy: -0.000 local terms energy: -166.938111 where: bonds (distance) C4'-P energy: -24.766 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -579.127745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.127745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.589635 (E_RNA) where: Base-Base interactions energy: -423.655 where: short stacking energy: -166.216 Base-Backbone interact. energy: -0.014 local terms energy: -155.919789 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -28.549 flat angles C4'-P-C4' energy: -31.468 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -49.212 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: 9 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -550.230481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.230481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.947660 (E_RNA) where: Base-Base interactions energy: -407.841 where: short stacking energy: -151.497 Base-Backbone interact. energy: -0.865 local terms energy: -142.241617 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -39.533 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -544.027465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.027465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.328543 (E_RNA) where: Base-Base interactions energy: -409.288 where: short stacking energy: -154.575 Base-Backbone interact. energy: 0.546 local terms energy: -135.586691 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -18.918 flat angles C4'-P-C4' energy: -29.073 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -39.518 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -524.413044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.413044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.971377 (E_RNA) where: Base-Base interactions energy: -381.719 where: short stacking energy: -142.197 Base-Backbone interact. energy: -0.803 local terms energy: -144.832059 where: bonds (distance) C4'-P energy: -31.066 bonds (distance) P-C4' energy: -24.887 flat angles C4'-P-C4' energy: -25.048 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -41.107 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.383 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -505.240384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.240384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.814011 (E_RNA) where: Base-Base interactions energy: -375.751 where: short stacking energy: -139.679 Base-Backbone interact. energy: -1.367 local terms energy: -131.696002 where: bonds (distance) C4'-P energy: -25.318 bonds (distance) P-C4' energy: -27.457 flat angles C4'-P-C4' energy: -23.986 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -35.106 Dist. restrs. and SS energy: 3.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -491.602793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.602793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.091647 (E_RNA) where: Base-Base interactions energy: -363.155 where: short stacking energy: -127.539 Base-Backbone interact. energy: -0.127 local terms energy: -131.810193 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -19.987 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -21.424 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -504.320196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.320196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.199061 (E_RNA) where: Base-Base interactions energy: -386.109 where: short stacking energy: -141.549 Base-Backbone interact. energy: 0.976 local terms energy: -120.065714 where: bonds (distance) C4'-P energy: -12.305 bonds (distance) P-C4' energy: -24.757 flat angles C4'-P-C4' energy: -27.333 flat angles P-C4'-P energy: -16.981 tors. eta vs tors. theta energy: -38.688 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -451.359002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.359002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.012726 (E_RNA) where: Base-Base interactions energy: -348.611 where: short stacking energy: -118.512 Base-Backbone interact. energy: 2.451 local terms energy: -107.852370 where: bonds (distance) C4'-P energy: -15.472 bonds (distance) P-C4' energy: -23.946 flat angles C4'-P-C4' energy: -20.403 flat angles P-C4'-P energy: -11.951 tors. eta vs tors. theta energy: -36.081 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -598.924920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.924920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.075936 (E_RNA) where: Base-Base interactions energy: -426.391 where: short stacking energy: -163.134 Base-Backbone interact. energy: -0.001 local terms energy: -172.684324 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -31.558 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -26.346 tors. eta vs tors. theta energy: -51.767 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -594.053161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.053161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.207416 (E_RNA) where: Base-Base interactions energy: -439.920 where: short stacking energy: -168.707 Base-Backbone interact. energy: -0.291 local terms energy: -153.996947 where: bonds (distance) C4'-P energy: -21.598 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.307 flat angles P-C4'-P energy: -23.607 tors. eta vs tors. theta energy: -49.585 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: 3, replica: 6 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -587.555174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.555174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.085087 (E_RNA) where: Base-Base interactions energy: -422.716 where: short stacking energy: -166.215 Base-Backbone interact. energy: -0.163 local terms energy: -165.206362 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -29.685 flat angles C4'-P-C4' energy: -31.902 flat angles P-C4'-P energy: -24.337 tors. eta vs tors. theta energy: -51.154 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: 2 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -535.701791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.701791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.431829 (E_RNA) where: Base-Base interactions energy: -400.592 where: short stacking energy: -145.116 Base-Backbone interact. energy: -0.217 local terms energy: -136.689430 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -26.894 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -39.358 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.066 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -544.377512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.377512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.697645 (E_RNA) where: Base-Base interactions energy: -399.258 where: short stacking energy: -150.590 Base-Backbone interact. energy: -1.033 local terms energy: -144.406045 where: bonds (distance) C4'-P energy: -27.778 bonds (distance) P-C4' energy: -25.010 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -16.306 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -521.357554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.357554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.595070 (E_RNA) where: Base-Base interactions energy: -390.638 where: short stacking energy: -148.021 Base-Backbone interact. energy: 0.643 local terms energy: -132.599493 where: bonds (distance) C4'-P energy: -17.454 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -28.184 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -39.547 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -520.035193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.035193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.452297 (E_RNA) where: Base-Base interactions energy: -385.958 where: short stacking energy: -141.571 Base-Backbone interact. energy: -0.455 local terms energy: -136.799879 where: bonds (distance) C4'-P energy: -21.561 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -40.767 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.760 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -509.567625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.567625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.347171 (E_RNA) where: Base-Base interactions energy: -382.769 where: short stacking energy: -140.197 Base-Backbone interact. energy: -0.300 local terms energy: -130.278815 where: bonds (distance) C4'-P energy: -29.410 bonds (distance) P-C4' energy: -28.340 flat angles C4'-P-C4' energy: -23.894 flat angles P-C4'-P energy: -12.141 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 3.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -497.187638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.187638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.961806 (E_RNA) where: Base-Base interactions energy: -372.317 where: short stacking energy: -134.608 Base-Backbone interact. energy: 1.237 local terms energy: -127.881602 where: bonds (distance) C4'-P energy: -19.374 bonds (distance) P-C4' energy: -27.820 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -17.562 tors. eta vs tors. theta energy: -35.173 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -457.570145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.570145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.913469 (E_RNA) where: Base-Base interactions energy: -340.039 where: short stacking energy: -121.135 Base-Backbone interact. energy: 0.580 local terms energy: -121.454248 where: bonds (distance) C4'-P energy: -22.038 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -17.431 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -37.141 Dist. restrs. and SS energy: 3.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -594.308977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.308977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.710538 (E_RNA) where: Base-Base interactions energy: -425.865 where: short stacking energy: -167.252 Base-Backbone interact. energy: -0.002 local terms energy: -168.843504 where: bonds (distance) C4'-P energy: -28.229 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -50.332 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: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -597.997289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.997289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.694365 (E_RNA) where: Base-Base interactions energy: -433.746 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.002 local terms energy: -164.945927 where: bonds (distance) C4'-P energy: -27.755 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -32.267 flat angles P-C4'-P energy: -27.093 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -590.098937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.098937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.210381 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -162.506 Base-Backbone interact. energy: -0.001 local terms energy: -162.211096 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -48.908 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: 2 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -539.793394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.793394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.240512 (E_RNA) where: Base-Base interactions energy: -395.861 where: short stacking energy: -147.604 Base-Backbone interact. energy: -0.491 local terms energy: -143.887966 where: bonds (distance) C4'-P energy: -21.769 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -32.086 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -527.769194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.769194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.109282 (E_RNA) where: Base-Base interactions energy: -397.147 where: short stacking energy: -143.854 Base-Backbone interact. energy: 2.535 local terms energy: -133.497000 where: bonds (distance) C4'-P energy: -23.486 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -24.459 flat angles P-C4'-P energy: -21.023 tors. eta vs tors. theta energy: -40.100 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: 3 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -512.654670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.654670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.714247 (E_RNA) where: Base-Base interactions energy: -376.663 where: short stacking energy: -135.980 Base-Backbone interact. energy: 1.000 local terms energy: -140.050600 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 3.060 (S_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: 120 Temperature: 1.200000 Total energy: -492.117863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.117863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.661480 (E_RNA) where: Base-Base interactions energy: -371.592 where: short stacking energy: -132.239 Base-Backbone interact. energy: 1.523 local terms energy: -122.956926 where: bonds (distance) C4'-P energy: -17.042 bonds (distance) P-C4' energy: -21.395 flat angles C4'-P-C4' energy: -22.739 flat angles P-C4'-P energy: -23.304 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -520.332028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.332028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.609611 (E_RNA) where: Base-Base interactions energy: -392.159 where: short stacking energy: -146.445 Base-Backbone interact. energy: -0.274 local terms energy: -131.176250 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -20.327 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -19.005 tors. eta vs tors. theta energy: -43.202 Dist. restrs. and SS energy: 3.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -493.351037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.351037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.814205 (E_RNA) where: Base-Base interactions energy: -378.018 where: short stacking energy: -140.503 Base-Backbone interact. energy: -0.227 local terms energy: -117.568752 where: bonds (distance) C4'-P energy: -15.591 bonds (distance) P-C4' energy: -22.873 flat angles C4'-P-C4' energy: -23.644 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -40.044 Dist. restrs. and SS energy: 2.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -452.991924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.991924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.722103 (E_RNA) where: Base-Base interactions energy: -350.707 where: short stacking energy: -128.303 Base-Backbone interact. energy: 1.490 local terms energy: -110.504824 where: bonds (distance) C4'-P energy: -18.210 bonds (distance) P-C4' energy: -19.249 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -15.518 tors. eta vs tors. theta energy: -30.884 Dist. restrs. and SS energy: 6.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -598.078080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.078080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.227308 (E_RNA) where: Base-Base interactions energy: -438.686 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.125 local terms energy: -159.416623 where: bonds (distance) C4'-P energy: -23.591 bonds (distance) P-C4' energy: -29.345 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -597.414322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.414322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.627072 (E_RNA) where: Base-Base interactions energy: -435.364 where: short stacking energy: -169.060 Base-Backbone interact. energy: -0.000 local terms energy: -162.262909 where: bonds (distance) C4'-P energy: -27.622 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -51.284 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: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -587.805204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.805204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.959292 (E_RNA) where: Base-Base interactions energy: -434.529 where: short stacking energy: -166.960 Base-Backbone interact. energy: -0.241 local terms energy: -153.189483 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -48.894 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -546.620787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.620787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.900740 (E_RNA) where: Base-Base interactions energy: -408.542 where: short stacking energy: -150.059 Base-Backbone interact. energy: 1.503 local terms energy: -139.862379 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -21.631 flat angles C4'-P-C4' energy: -29.548 flat angles P-C4'-P energy: -24.152 tors. eta vs tors. theta energy: -39.860 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -542.207800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.207800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.067953 (E_RNA) where: Base-Base interactions energy: -398.446 where: short stacking energy: -150.506 Base-Backbone interact. energy: 0.537 local terms energy: -145.158278 where: bonds (distance) C4'-P energy: -26.537 bonds (distance) P-C4' energy: -26.027 flat angles C4'-P-C4' energy: -28.497 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -41.347 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -521.529406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.529406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.511244 (E_RNA) where: Base-Base interactions energy: -383.076 where: short stacking energy: -150.411 Base-Backbone interact. energy: -0.514 local terms energy: -140.921589 where: bonds (distance) C4'-P energy: -24.936 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -39.491 Dist. restrs. and SS energy: 2.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -513.542816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.542816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.473345 (E_RNA) where: Base-Base interactions energy: -375.154 where: short stacking energy: -134.004 Base-Backbone interact. energy: -0.666 local terms energy: -140.653823 where: bonds (distance) C4'-P energy: -29.886 bonds (distance) P-C4' energy: -23.997 flat angles C4'-P-C4' energy: -27.967 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -40.110 Dist. restrs. and SS energy: 2.931 (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: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -509.622569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.622569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.272422 (E_RNA) where: Base-Base interactions energy: -386.660 where: short stacking energy: -134.211 Base-Backbone interact. energy: -0.538 local terms energy: -126.074522 where: bonds (distance) C4'-P energy: -20.592 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -21.994 flat angles P-C4'-P energy: -17.319 tors. eta vs tors. theta energy: -40.045 Dist. restrs. and SS energy: 3.650 (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: 7 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -492.252016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.252016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.830850 (E_RNA) where: Base-Base interactions energy: -361.918 where: short stacking energy: -129.212 Base-Backbone interact. energy: -0.094 local terms energy: -131.818963 where: bonds (distance) C4'-P energy: -19.917 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -24.874 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -40.861 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -462.052445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.052445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.632023 (E_RNA) where: Base-Base interactions energy: -351.274 where: short stacking energy: -138.378 Base-Backbone interact. energy: 3.854 local terms energy: -121.212720 where: bonds (distance) C4'-P energy: -22.694 bonds (distance) P-C4' energy: -18.333 flat angles C4'-P-C4' energy: -22.331 flat angles P-C4'-P energy: -18.292 tors. eta vs tors. theta energy: -39.564 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -600.350435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.350435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.561072 (E_RNA) where: Base-Base interactions energy: -440.301 where: short stacking energy: -166.079 Base-Backbone interact. energy: -0.000 local terms energy: -160.259433 where: bonds (distance) C4'-P energy: -22.873 bonds (distance) P-C4' energy: -30.464 flat angles C4'-P-C4' energy: -32.990 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -48.247 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -586.978283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.978283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.132828 (E_RNA) where: Base-Base interactions energy: -435.885 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.001 local terms energy: -151.305527 where: bonds (distance) C4'-P energy: -21.470 bonds (distance) P-C4' energy: -25.585 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -49.341 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -586.301421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.301421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.611856 (E_RNA) where: Base-Base interactions energy: -434.506 where: short stacking energy: -168.068 Base-Backbone interact. energy: -0.001 local terms energy: -152.105265 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -21.285 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -23.347 tors. eta vs tors. theta energy: -50.381 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: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -553.815722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.815722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.151647 (E_RNA) where: Base-Base interactions energy: -418.841 where: short stacking energy: -160.188 Base-Backbone interact. energy: -1.135 local terms energy: -135.073412 where: bonds (distance) C4'-P energy: -19.894 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -28.425 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -44.047 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.897 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -549.175079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.175079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.807588 (E_RNA) where: Base-Base interactions energy: -395.906 where: short stacking energy: -146.656 Base-Backbone interact. energy: -0.251 local terms energy: -153.651086 where: bonds (distance) C4'-P energy: -30.494 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -27.255 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -41.254 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: 6, replica: 8 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -517.770301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.770301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.217399 (E_RNA) where: Base-Base interactions energy: -386.696 where: short stacking energy: -138.516 Base-Backbone interact. energy: 2.075 local terms energy: -133.596371 where: bonds (distance) C4'-P energy: -24.137 bonds (distance) P-C4' energy: -19.100 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -505.327892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.327892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.962249 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -136.315 Base-Backbone interact. energy: 0.581 local terms energy: -124.241844 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -19.558 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -36.388 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: 10 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -510.327525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.327525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.074067 (E_RNA) where: Base-Base interactions energy: -390.564 where: short stacking energy: -142.150 Base-Backbone interact. energy: -0.760 local terms energy: -119.750277 where: bonds (distance) C4'-P energy: -23.528 bonds (distance) P-C4' energy: -21.305 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -7.251 tors. eta vs tors. theta energy: -42.005 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -490.455172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.455172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.486476 (E_RNA) where: Base-Base interactions energy: -370.722 where: short stacking energy: -136.462 Base-Backbone interact. energy: -0.457 local terms energy: -121.307465 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -24.545 flat angles C4'-P-C4' energy: -16.564 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -40.536 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -454.042738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.042738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.540973 (E_RNA) where: Base-Base interactions energy: -332.158 where: short stacking energy: -122.957 Base-Backbone interact. energy: 0.550 local terms energy: -127.932409 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -26.908 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -37.480 Dist. restrs. and SS energy: 5.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -597.360417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.360417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.860584 (E_RNA) where: Base-Base interactions energy: -428.230 where: short stacking energy: -166.286 Base-Backbone interact. energy: -0.000 local terms energy: -169.630146 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -50.744 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -587.967261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.967261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.289235 (E_RNA) where: Base-Base interactions energy: -427.316 where: short stacking energy: -162.617 Base-Backbone interact. energy: -0.000 local terms energy: -160.972341 where: bonds (distance) C4'-P energy: -26.205 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -51.691 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -578.357727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.357727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.663659 (E_RNA) where: Base-Base interactions energy: -418.024 where: short stacking energy: -154.524 Base-Backbone interact. energy: -0.001 local terms energy: -161.279174 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -31.172 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -23.995 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -546.231584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.231584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.650880 (E_RNA) where: Base-Base interactions energy: -400.471 where: short stacking energy: -153.460 Base-Backbone interact. energy: -0.482 local terms energy: -147.963659 where: bonds (distance) C4'-P energy: -27.499 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -21.823 tors. eta vs tors. theta energy: -42.682 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.266 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -530.661365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.661365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.322052 (E_RNA) where: Base-Base interactions energy: -380.820 where: short stacking energy: -137.564 Base-Backbone interact. energy: 0.888 local terms energy: -151.389997 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -25.163 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -28.221 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -517.741907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.741907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.878522 (E_RNA) where: Base-Base interactions energy: -385.731 where: short stacking energy: -145.407 Base-Backbone interact. energy: 4.369 local terms energy: -138.517153 where: bonds (distance) C4'-P energy: -20.161 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -16.685 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -502.623921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.623921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.618815 (E_RNA) where: Base-Base interactions energy: -368.647 where: short stacking energy: -142.377 Base-Backbone interact. energy: -1.614 local terms energy: -134.358484 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -15.066 tors. eta vs tors. theta energy: -38.860 Dist. restrs. and SS energy: 1.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -505.520483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.520483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.371404 (E_RNA) where: Base-Base interactions energy: -373.137 where: short stacking energy: -143.552 Base-Backbone interact. energy: -0.649 local terms energy: -135.585547 where: bonds (distance) C4'-P energy: -19.068 bonds (distance) P-C4' energy: -28.056 flat angles C4'-P-C4' energy: -23.013 flat angles P-C4'-P energy: -23.694 tors. eta vs tors. theta energy: -41.754 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -492.443518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.443518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.512412 (E_RNA) where: Base-Base interactions energy: -363.250 where: short stacking energy: -136.960 Base-Backbone interact. energy: 1.981 local terms energy: -134.243542 where: bonds (distance) C4'-P energy: -23.293 bonds (distance) P-C4' energy: -24.967 flat angles C4'-P-C4' energy: -26.056 flat angles P-C4'-P energy: -21.156 tors. eta vs tors. theta energy: -38.771 Dist. restrs. and SS energy: 3.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -448.355424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.355424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.752801 (E_RNA) where: Base-Base interactions energy: -338.403 where: short stacking energy: -120.876 Base-Backbone interact. energy: 2.229 local terms energy: -115.579596 where: bonds (distance) C4'-P energy: -25.565 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -13.119 tors. eta vs tors. theta energy: -33.630 Dist. restrs. and SS energy: 3.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -599.949446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.949446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.265327 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -170.573 Base-Backbone interact. energy: -0.122 local terms energy: -172.097653 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -25.160 tors. eta vs tors. theta energy: -52.058 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -595.436927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.436927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.483805 (E_RNA) where: Base-Base interactions energy: -435.627 where: short stacking energy: -166.898 Base-Backbone interact. energy: -0.007 local terms energy: -159.850283 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -48.588 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: 1 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -587.590420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.590420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.783272 (E_RNA) where: Base-Base interactions energy: -426.603 where: short stacking energy: -159.580 Base-Backbone interact. energy: -0.042 local terms energy: -161.138038 where: bonds (distance) C4'-P energy: -26.865 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -51.331 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -538.286470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.286470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.879550 (E_RNA) where: Base-Base interactions energy: -399.114 where: short stacking energy: -153.872 Base-Backbone interact. energy: 3.570 local terms energy: -145.551705 where: bonds (distance) C4'-P energy: -24.611 bonds (distance) P-C4' energy: -28.129 flat angles C4'-P-C4' energy: -30.059 flat angles P-C4'-P energy: -22.283 tors. eta vs tors. theta energy: -40.469 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.216 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -522.491017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.491017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.156627 (E_RNA) where: Base-Base interactions energy: -392.693 where: short stacking energy: -145.877 Base-Backbone interact. energy: -0.087 local terms energy: -130.376611 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -19.553 flat angles C4'-P-C4' energy: -28.954 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -534.797447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.797447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.130458 (E_RNA) where: Base-Base interactions energy: -398.233 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.207 local terms energy: -136.691145 where: bonds (distance) C4'-P energy: -21.978 bonds (distance) P-C4' energy: -25.324 flat angles C4'-P-C4' energy: -30.230 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -38.672 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -513.077474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.077474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.956198 (E_RNA) where: Base-Base interactions energy: -378.067 where: short stacking energy: -138.413 Base-Backbone interact. energy: -1.300 local terms energy: -135.589292 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -28.470 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -13.079 tors. eta vs tors. theta energy: -39.896 Dist. restrs. and SS energy: 1.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -501.450363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.450363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.310020 (E_RNA) where: Base-Base interactions energy: -364.484 where: short stacking energy: -139.800 Base-Backbone interact. energy: -0.696 local terms energy: -141.129984 where: bonds (distance) C4'-P energy: -27.356 bonds (distance) P-C4' energy: -28.995 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -41.231 Dist. restrs. and SS energy: 4.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -465.917362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.917362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.801433 (E_RNA) where: Base-Base interactions energy: -355.323 where: short stacking energy: -121.780 Base-Backbone interact. energy: 2.487 local terms energy: -115.965836 where: bonds (distance) C4'-P energy: -23.396 bonds (distance) P-C4' energy: -16.663 flat angles C4'-P-C4' energy: -25.893 flat angles P-C4'-P energy: -17.470 tors. eta vs tors. theta energy: -32.544 Dist. restrs. and SS energy: 2.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -476.292758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.292758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.258862 (E_RNA) where: Base-Base interactions energy: -369.500 where: short stacking energy: -136.752 Base-Backbone interact. energy: -0.430 local terms energy: -112.328350 where: bonds (distance) C4'-P energy: -15.623 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -28.517 flat angles P-C4'-P energy: -6.150 tors. eta vs tors. theta energy: -37.244 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -599.511717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.511717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.852345 (E_RNA) where: Base-Base interactions energy: -439.187 where: short stacking energy: -162.716 Base-Backbone interact. energy: -0.003 local terms energy: -160.662577 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -34.635 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -50.851 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: 125 Temperature: 0.950000 Total energy: -587.880593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.880593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.020221 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.156 local terms energy: -158.387272 where: bonds (distance) C4'-P energy: -22.456 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -31.723 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.004 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -589.247606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.247606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.578754 (E_RNA) where: Base-Base interactions energy: -429.249 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.012 local terms energy: -160.318075 where: bonds (distance) C4'-P energy: -21.399 bonds (distance) P-C4' energy: -31.072 flat angles C4'-P-C4' energy: -33.505 flat angles P-C4'-P energy: -24.976 tors. eta vs tors. theta energy: -49.366 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: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -546.497764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.497764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.067235 (E_RNA) where: Base-Base interactions energy: -404.714 where: short stacking energy: -146.921 Base-Backbone interact. energy: -0.206 local terms energy: -142.147138 where: bonds (distance) C4'-P energy: -24.990 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -20.553 tors. eta vs tors. theta energy: -41.516 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: 5, replica: 2 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -530.859832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.859832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.369321 (E_RNA) where: Base-Base interactions energy: -392.672 where: short stacking energy: -146.163 Base-Backbone interact. energy: 1.108 local terms energy: -140.466308 where: bonds (distance) C4'-P energy: -23.453 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -26.984 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: -41.973 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.661 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -524.192677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.192677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.540178 (E_RNA) where: Base-Base interactions energy: -390.509 where: short stacking energy: -142.614 Base-Backbone interact. energy: -0.707 local terms energy: -135.325021 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -39.014 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -504.963109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.963109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.580206 (E_RNA) where: Base-Base interactions energy: -381.688 where: short stacking energy: -146.928 Base-Backbone interact. energy: -0.773 local terms energy: -128.119598 where: bonds (distance) C4'-P energy: -18.115 bonds (distance) P-C4' energy: -23.981 flat angles C4'-P-C4' energy: -23.852 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -39.847 Dist. restrs. and SS energy: 5.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -489.954685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.954685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.710524 (E_RNA) where: Base-Base interactions energy: -382.127 where: short stacking energy: -140.427 Base-Backbone interact. energy: 1.728 local terms energy: -112.437516 where: bonds (distance) C4'-P energy: -16.241 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -21.379 flat angles P-C4'-P energy: -16.060 tors. eta vs tors. theta energy: -38.033 Dist. restrs. and SS energy: 2.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -420.151047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.151047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.885358 (E_RNA) where: Base-Base interactions energy: -309.720 where: short stacking energy: -116.819 Base-Backbone interact. energy: -0.724 local terms energy: -116.484057 where: bonds (distance) C4'-P energy: -18.491 bonds (distance) P-C4' energy: -28.842 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -10.134 tors. eta vs tors. theta energy: -33.098 Dist. restrs. and SS energy: 6.734 (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: 7 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -452.663423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.663423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.966244 (E_RNA) where: Base-Base interactions energy: -334.178 where: short stacking energy: -126.895 Base-Backbone interact. energy: 3.753 local terms energy: -124.540744 where: bonds (distance) C4'-P energy: -22.390 bonds (distance) P-C4' energy: -24.712 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -17.271 tors. eta vs tors. theta energy: -36.541 Dist. restrs. and SS energy: 2.303 (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: 6 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -597.100185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.100185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.372334 (E_RNA) where: Base-Base interactions energy: -431.414 where: short stacking energy: -166.682 Base-Backbone interact. energy: -0.123 local terms energy: -165.835139 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -27.705 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -587.548211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.548211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.891112 (E_RNA) where: Base-Base interactions energy: -427.349 where: short stacking energy: -168.171 Base-Backbone interact. energy: -0.001 local terms energy: -160.541031 where: bonds (distance) C4'-P energy: -23.573 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -51.056 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -582.566581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.566581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.900542 (E_RNA) where: Base-Base interactions energy: -422.558 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.123 local terms energy: -160.219005 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -30.275 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -51.814 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: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -555.305964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.305964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.008029 (E_RNA) where: Base-Base interactions energy: -402.385 where: short stacking energy: -141.914 Base-Backbone interact. energy: 0.622 local terms energy: -154.245114 where: bonds (distance) C4'-P energy: -26.418 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -38.858 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: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -520.664080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.664080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.076778 (E_RNA) where: Base-Base interactions energy: -386.623 where: short stacking energy: -143.400 Base-Backbone interact. energy: 0.838 local terms energy: -139.291966 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -38.185 Dist. restrs. and SS energy: 4.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -523.363954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.363954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.103533 (E_RNA) where: Base-Base interactions energy: -384.403 where: short stacking energy: -146.119 Base-Backbone interact. energy: 0.321 local terms energy: -142.514020 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -24.200 flat angles C4'-P-C4' energy: -31.101 flat angles P-C4'-P energy: -21.956 tors. eta vs tors. theta energy: -39.059 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.492 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -499.955831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.955831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.233988 (E_RNA) where: Base-Base interactions energy: -375.855 where: short stacking energy: -134.691 Base-Backbone interact. energy: 0.019 local terms energy: -129.397967 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -23.590 flat angles C4'-P-C4' energy: -23.641 flat angles P-C4'-P energy: -16.310 tors. eta vs tors. theta energy: -42.988 Dist. restrs. and SS energy: 5.278 (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: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -492.735322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.735322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.379924 (E_RNA) where: Base-Base interactions energy: -371.846 where: short stacking energy: -133.974 Base-Backbone interact. energy: -0.707 local terms energy: -123.144337 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -21.941 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -16.968 tors. eta vs tors. theta energy: -34.470 Dist. restrs. and SS energy: 2.645 (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: 7 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -471.795803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.795803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.412751 (E_RNA) where: Base-Base interactions energy: -347.165 where: short stacking energy: -123.927 Base-Backbone interact. energy: -0.456 local terms energy: -126.792204 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -18.889 flat angles C4'-P-C4' energy: -27.142 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -35.405 Dist. restrs. and SS energy: 2.617 (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: 5 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -400.542327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.542327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.527486 (E_RNA) where: Base-Base interactions energy: -296.742 where: short stacking energy: -106.230 Base-Backbone interact. energy: 3.719 local terms energy: -115.503969 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -22.272 flat angles C4'-P-C4' energy: -22.016 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -32.033 Dist. restrs. and SS energy: 7.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -596.685711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.685711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.906171 (E_RNA) where: Base-Base interactions energy: -433.353 where: short stacking energy: -167.179 Base-Backbone interact. energy: -0.056 local terms energy: -163.497243 where: bonds (distance) C4'-P energy: -21.345 bonds (distance) P-C4' energy: -32.949 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -50.889 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: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -594.271242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.271242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.103093 (E_RNA) where: Base-Base interactions energy: -424.530 where: short stacking energy: -168.471 Base-Backbone interact. energy: -0.003 local terms energy: -170.569564 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -33.571 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -576.972254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.972254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.723131 (E_RNA) where: Base-Base interactions energy: -421.243 where: short stacking energy: -166.187 Base-Backbone interact. energy: -0.004 local terms energy: -156.476169 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -49.933 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: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -544.987523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.987523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.535526 (E_RNA) where: Base-Base interactions energy: -403.041 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.019 local terms energy: -142.475538 where: bonds (distance) C4'-P energy: -21.569 bonds (distance) P-C4' energy: -30.167 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -42.272 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -530.221914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.221914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.501232 (E_RNA) where: Base-Base interactions energy: -396.440 where: short stacking energy: -137.373 Base-Backbone interact. energy: 1.725 local terms energy: -135.786243 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -22.371 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -522.982541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.982541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.439448 (E_RNA) where: Base-Base interactions energy: -395.653 where: short stacking energy: -145.844 Base-Backbone interact. energy: -0.345 local terms energy: -127.790943 where: bonds (distance) C4'-P energy: -23.280 bonds (distance) P-C4' energy: -15.720 flat angles C4'-P-C4' energy: -29.807 flat angles P-C4'-P energy: -18.706 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.350 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -493.308224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.308224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.936840 (E_RNA) where: Base-Base interactions energy: -370.018 where: short stacking energy: -135.784 Base-Backbone interact. energy: -1.045 local terms energy: -126.873643 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -16.957 tors. eta vs tors. theta energy: -38.614 Dist. restrs. and SS energy: 4.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -501.001917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.001917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.506708 (E_RNA) where: Base-Base interactions energy: -371.336 where: short stacking energy: -129.666 Base-Backbone interact. energy: -0.601 local terms energy: -131.153775 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -22.846 flat angles C4'-P-C4' energy: -25.410 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -41.309 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -489.383015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.383015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.520141 (E_RNA) where: Base-Base interactions energy: -379.368 where: short stacking energy: -136.345 Base-Backbone interact. energy: 1.656 local terms energy: -115.807942 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -24.096 flat angles C4'-P-C4' energy: -19.762 flat angles P-C4'-P energy: -15.881 tors. eta vs tors. theta energy: -36.948 Dist. restrs. and SS energy: 4.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -374.106738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.106738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.466750 (E_RNA) where: Base-Base interactions energy: -285.762 where: short stacking energy: -96.739 Base-Backbone interact. energy: 1.139 local terms energy: -101.844077 where: bonds (distance) C4'-P energy: -19.132 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -21.141 flat angles P-C4'-P energy: -9.443 tors. eta vs tors. theta energy: -27.713 Dist. restrs. and SS energy: 12.360 (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: 128 Temperature: 0.900000 Total energy: -597.791022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.791022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.898725 (E_RNA) where: Base-Base interactions energy: -432.391 where: short stacking energy: -169.993 Base-Backbone interact. energy: -0.002 local terms energy: -165.505427 where: bonds (distance) C4'-P energy: -20.593 bonds (distance) P-C4' energy: -32.478 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -27.430 tors. eta vs tors. theta energy: -49.882 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: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -593.438416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.438416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.696696 (E_RNA) where: Base-Base interactions energy: -432.624 where: short stacking energy: -158.887 Base-Backbone interact. energy: -0.002 local terms energy: -161.071049 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -30.445 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -50.670 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -550.521958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.521958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.721024 (E_RNA) where: Base-Base interactions energy: -417.288 where: short stacking energy: -155.459 Base-Backbone interact. energy: 4.525 local terms energy: -137.957845 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -27.413 flat angles P-C4'-P energy: -20.547 tors. eta vs tors. theta energy: -42.389 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: 1 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -586.196925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.196925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.522044 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -164.604 Base-Backbone interact. energy: -0.002 local terms energy: -156.496568 where: bonds (distance) C4'-P energy: -25.548 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -32.089 flat angles P-C4'-P energy: -23.204 tors. eta vs tors. theta energy: -49.179 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -528.776563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.776563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.964531 (E_RNA) where: Base-Base interactions energy: -393.753 where: short stacking energy: -148.823 Base-Backbone interact. energy: 1.602 local terms energy: -136.903925 where: bonds (distance) C4'-P energy: -12.911 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -25.593 tors. eta vs tors. theta energy: -41.637 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -520.550890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.550890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.640298 (E_RNA) where: Base-Base interactions energy: -385.079 where: short stacking energy: -143.630 Base-Backbone interact. energy: 4.447 local terms energy: -141.008507 where: bonds (distance) C4'-P energy: -33.697 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -34.493 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -506.347239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.347239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.509518 (E_RNA) where: Base-Base interactions energy: -382.122 where: short stacking energy: -139.760 Base-Backbone interact. energy: 0.096 local terms energy: -128.556039 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -27.579 flat angles P-C4'-P energy: -15.592 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.073 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -493.851981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.851981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.276380 (E_RNA) where: Base-Base interactions energy: -377.529 where: short stacking energy: -137.660 Base-Backbone interact. energy: -0.023 local terms energy: -119.724719 where: bonds (distance) C4'-P energy: -22.137 bonds (distance) P-C4' energy: -22.426 flat angles C4'-P-C4' energy: -23.461 flat angles P-C4'-P energy: -12.194 tors. eta vs tors. theta energy: -39.506 Dist. restrs. and SS energy: 3.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -485.729047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.729047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.768890 (E_RNA) where: Base-Base interactions energy: -362.997 where: short stacking energy: -126.582 Base-Backbone interact. energy: -0.568 local terms energy: -124.204634 where: bonds (distance) C4'-P energy: -12.506 bonds (distance) P-C4' energy: -28.215 flat angles C4'-P-C4' energy: -29.303 flat angles P-C4'-P energy: -15.172 tors. eta vs tors. theta energy: -39.009 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -400.050194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.050194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.872917 (E_RNA) where: Base-Base interactions energy: -293.965 where: short stacking energy: -101.740 Base-Backbone interact. energy: -0.480 local terms energy: -113.428184 where: bonds (distance) C4'-P energy: -14.221 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -22.787 tors. eta vs tors. theta energy: -23.399 Dist. restrs. and SS energy: 7.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -596.070274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.070274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.385135 (E_RNA) where: Base-Base interactions energy: -437.674 where: short stacking energy: -168.776 Base-Backbone interact. energy: -0.157 local terms energy: -158.555033 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -31.595 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -52.265 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: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -595.476420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.476420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.641244 (E_RNA) where: Base-Base interactions energy: -434.676 where: short stacking energy: -168.787 Base-Backbone interact. energy: -0.316 local terms energy: -160.649499 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -29.563 flat angles C4'-P-C4' energy: -32.973 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -51.640 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -556.077719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.077719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.562125 (E_RNA) where: Base-Base interactions energy: -400.583 where: short stacking energy: -151.064 Base-Backbone interact. energy: -0.559 local terms energy: -155.419996 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -31.335 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -23.024 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -577.841302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.841302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.384745 (E_RNA) where: Base-Base interactions energy: -423.355 where: short stacking energy: -165.932 Base-Backbone interact. energy: -0.003 local terms energy: -156.485692 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -28.661 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -50.367 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -542.893498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.893498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.662144 (E_RNA) where: Base-Base interactions energy: -398.822 where: short stacking energy: -153.839 Base-Backbone interact. energy: 3.573 local terms energy: -148.465414 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -25.902 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -28.940 tors. eta vs tors. theta energy: -40.872 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -517.767915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.767915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.864328 (E_RNA) where: Base-Base interactions energy: -379.787 where: short stacking energy: -140.880 Base-Backbone interact. energy: 1.255 local terms energy: -140.641712 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -27.240 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.309 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -511.952348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.952348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.967463 (E_RNA) where: Base-Base interactions energy: -380.594 where: short stacking energy: -139.543 Base-Backbone interact. energy: 0.314 local terms energy: -136.687584 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -28.101 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 5.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -503.377672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.377672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.551834 (E_RNA) where: Base-Base interactions energy: -382.955 where: short stacking energy: -136.692 Base-Backbone interact. energy: -0.367 local terms energy: -123.229817 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -16.511 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -16.248 tors. eta vs tors. theta energy: -35.486 Dist. restrs. and SS energy: 3.174 (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: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -495.159391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.159391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.647566 (E_RNA) where: Base-Base interactions energy: -371.117 where: short stacking energy: -139.883 Base-Backbone interact. energy: 2.408 local terms energy: -132.938273 where: bonds (distance) C4'-P energy: -21.925 bonds (distance) P-C4' energy: -23.462 flat angles C4'-P-C4' energy: -22.230 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -42.200 Dist. restrs. and SS energy: 6.488 (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: 5 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -358.251186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.251186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.805094 (E_RNA) where: Base-Base interactions energy: -252.059 where: short stacking energy: -93.944 Base-Backbone interact. energy: 1.117 local terms energy: -118.862734 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -23.029 flat angles P-C4'-P energy: -15.899 tors. eta vs tors. theta energy: -24.438 Dist. restrs. and SS energy: 11.554 (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: 6 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -592.620967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.620967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.224672 (E_RNA) where: Base-Base interactions energy: -428.435 where: short stacking energy: -167.558 Base-Backbone interact. energy: -0.241 local terms energy: -164.549150 where: bonds (distance) C4'-P energy: -29.105 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -49.340 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: 2, replica: 4 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -592.964735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.964735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.436377 (E_RNA) where: Base-Base interactions energy: -427.192 where: short stacking energy: -165.447 Base-Backbone interact. energy: 0.092 local terms energy: -166.336131 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -26.235 tors. eta vs tors. theta energy: -51.108 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: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -580.324422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.324422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.579042 (E_RNA) where: Base-Base interactions energy: -435.531 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.002 local terms energy: -145.414322 where: bonds (distance) C4'-P energy: -25.059 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -24.988 tors. eta vs tors. theta energy: -49.538 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -530.104108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.104108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.370173 (E_RNA) where: Base-Base interactions energy: -395.840 where: short stacking energy: -138.544 Base-Backbone interact. energy: 2.392 local terms energy: -139.776922 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -29.427 flat angles C4'-P-C4' energy: -28.075 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -38.206 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.855 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -518.060702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.060702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.296778 (E_RNA) where: Base-Base interactions energy: -380.278 where: short stacking energy: -136.823 Base-Backbone interact. energy: -0.053 local terms energy: -139.966228 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -16.460 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 2.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -535.364347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.364347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.624627 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -148.443 Base-Backbone interact. energy: 1.681 local terms energy: -144.488167 where: bonds (distance) C4'-P energy: -20.609 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -27.423 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -42.785 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.177 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -516.298440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.298440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.879114 (E_RNA) where: Base-Base interactions energy: -377.972 where: short stacking energy: -135.656 Base-Backbone interact. energy: 0.640 local terms energy: -142.547364 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -35.363 Dist. restrs. and SS energy: 3.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -507.649400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.649400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.834907 (E_RNA) where: Base-Base interactions energy: -386.766 where: short stacking energy: -138.726 Base-Backbone interact. energy: 0.145 local terms energy: -121.213797 where: bonds (distance) C4'-P energy: -15.109 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -32.335 flat angles P-C4'-P energy: -12.486 tors. eta vs tors. theta energy: -40.033 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -487.070655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.070655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.621615 (E_RNA) where: Base-Base interactions energy: -372.700 where: short stacking energy: -140.457 Base-Backbone interact. energy: -0.476 local terms energy: -115.445380 where: bonds (distance) C4'-P energy: -25.964 bonds (distance) P-C4' energy: -13.125 flat angles C4'-P-C4' energy: -16.017 flat angles P-C4'-P energy: -21.854 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -393.581165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.581165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.916077 (E_RNA) where: Base-Base interactions energy: -287.965 where: short stacking energy: -108.673 Base-Backbone interact. energy: 0.063 local terms energy: -115.114223 where: bonds (distance) C4'-P energy: -28.153 bonds (distance) P-C4' energy: -26.770 flat angles C4'-P-C4' energy: -23.300 flat angles P-C4'-P energy: -7.649 tors. eta vs tors. theta energy: -29.242 Dist. restrs. and SS energy: 9.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -597.484593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.484593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.792351 (E_RNA) where: Base-Base interactions energy: -424.598 where: short stacking energy: -159.954 Base-Backbone interact. energy: -0.001 local terms energy: -173.192888 where: bonds (distance) C4'-P energy: -32.113 bonds (distance) P-C4' energy: -33.468 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -49.215 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: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -591.513447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.513447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.087267 (E_RNA) where: Base-Base interactions energy: -435.733 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.754 local terms energy: -156.260349 where: bonds (distance) C4'-P energy: -25.643 bonds (distance) P-C4' energy: -27.671 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -587.993309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.993309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.169035 (E_RNA) where: Base-Base interactions energy: -431.888 where: short stacking energy: -169.042 Base-Backbone interact. energy: -0.001 local terms energy: -156.279845 where: bonds (distance) C4'-P energy: -24.851 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -28.523 tors. eta vs tors. theta energy: -49.459 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: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -537.444422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.444422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.388068 (E_RNA) where: Base-Base interactions energy: -387.234 where: short stacking energy: -138.711 Base-Backbone interact. energy: 0.055 local terms energy: -151.209243 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -27.180 flat angles C4'-P-C4' energy: -30.856 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -44.233 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -524.636793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.636793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.210338 (E_RNA) where: Base-Base interactions energy: -394.400 where: short stacking energy: -140.074 Base-Backbone interact. energy: 0.508 local terms energy: -132.318050 where: bonds (distance) C4'-P energy: -25.180 bonds (distance) P-C4' energy: -21.817 flat angles C4'-P-C4' energy: -30.541 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -37.545 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -518.614287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.614287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.122771 (E_RNA) where: Base-Base interactions energy: -387.284 where: short stacking energy: -141.952 Base-Backbone interact. energy: 0.821 local terms energy: -132.660395 where: bonds (distance) C4'-P energy: -22.840 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -18.731 tors. eta vs tors. theta energy: -40.768 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -516.035433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.035433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.145768 (E_RNA) where: Base-Base interactions energy: -374.360 where: short stacking energy: -134.631 Base-Backbone interact. energy: 3.175 local terms energy: -146.639450 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -19.794 tors. eta vs tors. theta energy: -42.713 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -490.112665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.112665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.925399 (E_RNA) where: Base-Base interactions energy: -360.604 where: short stacking energy: -129.159 Base-Backbone interact. energy: -1.430 local terms energy: -129.891555 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -23.407 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -39.179 Dist. restrs. and SS energy: 1.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -489.800285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.800285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.957358 (E_RNA) where: Base-Base interactions energy: -359.325 where: short stacking energy: -136.463 Base-Backbone interact. energy: 4.231 local terms energy: -137.863608 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -28.002 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -390.715292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.715292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.365791 (E_RNA) where: Base-Base interactions energy: -293.169 where: short stacking energy: -104.764 Base-Backbone interact. energy: -0.248 local terms energy: -103.949415 where: bonds (distance) C4'-P energy: -21.802 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -17.164 flat angles P-C4'-P energy: -18.155 tors. eta vs tors. theta energy: -23.070 Dist. restrs. and SS energy: 6.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -606.644016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.644016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.958414 (E_RNA) where: Base-Base interactions energy: -433.966 where: short stacking energy: -166.620 Base-Backbone interact. energy: -0.000 local terms energy: -172.992152 where: bonds (distance) C4'-P energy: -31.553 bonds (distance) P-C4' energy: -30.278 flat angles C4'-P-C4' energy: -32.553 flat angles P-C4'-P energy: -25.559 tors. eta vs tors. theta energy: -53.049 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -595.611839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.611839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.941457 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -167.703 Base-Backbone interact. energy: -0.216 local terms energy: -165.985286 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -33.376 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -26.163 tors. eta vs tors. theta energy: -49.500 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -577.741396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.741396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.044205 (E_RNA) where: Base-Base interactions energy: -427.361 where: short stacking energy: -163.628 Base-Backbone interact. energy: -0.002 local terms energy: -150.680734 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -28.287 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -22.005 tors. eta vs tors. theta energy: -47.795 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: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -540.247872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.247872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.649678 (E_RNA) where: Base-Base interactions energy: -396.003 where: short stacking energy: -145.254 Base-Backbone interact. energy: 0.105 local terms energy: -145.751743 where: bonds (distance) C4'-P energy: -26.676 bonds (distance) P-C4' energy: -31.365 flat angles C4'-P-C4' energy: -31.808 flat angles P-C4'-P energy: -15.876 tors. eta vs tors. theta energy: -40.027 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -533.834151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.834151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.011782 (E_RNA) where: Base-Base interactions energy: -387.468 where: short stacking energy: -141.785 Base-Backbone interact. energy: -0.079 local terms energy: -147.823730 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -27.034 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -40.457 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -512.726576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.726576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.564487 (E_RNA) where: Base-Base interactions energy: -378.237 where: short stacking energy: -136.054 Base-Backbone interact. energy: -0.213 local terms energy: -135.114422 where: bonds (distance) C4'-P energy: -25.272 bonds (distance) P-C4' energy: -20.376 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -41.212 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -501.792386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.792386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.524627 (E_RNA) where: Base-Base interactions energy: -379.141 where: short stacking energy: -144.563 Base-Backbone interact. energy: -1.272 local terms energy: -125.111604 where: bonds (distance) C4'-P energy: -17.280 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -18.501 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -43.344 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -513.792634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.792634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.202658 (E_RNA) where: Base-Base interactions energy: -371.534 where: short stacking energy: -137.674 Base-Backbone interact. energy: 1.226 local terms energy: -145.241391 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -488.389471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.389471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.546873 (E_RNA) where: Base-Base interactions energy: -367.929 where: short stacking energy: -129.108 Base-Backbone interact. energy: -0.083 local terms energy: -122.534467 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -21.079 flat angles C4'-P-C4' energy: -29.022 flat angles P-C4'-P energy: -15.978 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 2.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -369.776627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.776627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.385778 (E_RNA) where: Base-Base interactions energy: -272.567 where: short stacking energy: -98.165 Base-Backbone interact. energy: 0.085 local terms energy: -106.903689 where: bonds (distance) C4'-P energy: -20.133 bonds (distance) P-C4' energy: -20.506 flat angles C4'-P-C4' energy: -24.712 flat angles P-C4'-P energy: -15.630 tors. eta vs tors. theta energy: -25.923 Dist. restrs. and SS energy: 9.609 (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: 133 Temperature: 0.900000 Total energy: -598.295326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.295326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.455474 (E_RNA) where: Base-Base interactions energy: -431.975 where: short stacking energy: -169.211 Base-Backbone interact. energy: -0.000 local terms energy: -166.479847 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -28.412 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -53.620 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -590.905163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.905163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.340474 (E_RNA) where: Base-Base interactions energy: -433.480 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.044 local terms energy: -157.815878 where: bonds (distance) C4'-P energy: -28.614 bonds (distance) P-C4' energy: -21.969 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -51.522 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -584.794844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.794844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.160103 (E_RNA) where: Base-Base interactions energy: -423.089 where: short stacking energy: -164.189 Base-Backbone interact. energy: -0.174 local terms energy: -161.897818 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -30.462 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -52.036 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -548.894600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.894600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.210445 (E_RNA) where: Base-Base interactions energy: -400.756 where: short stacking energy: -145.010 Base-Backbone interact. energy: 3.192 local terms energy: -151.646499 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -20.027 tors. eta vs tors. theta energy: -40.222 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: 7 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -527.868523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.868523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.776616 (E_RNA) where: Base-Base interactions energy: -385.606 where: short stacking energy: -139.583 Base-Backbone interact. energy: 1.718 local terms energy: -145.888311 where: bonds (distance) C4'-P energy: -30.493 bonds (distance) P-C4' energy: -26.772 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -40.042 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -516.602969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.602969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.948920 (E_RNA) where: Base-Base interactions energy: -381.356 where: short stacking energy: -140.436 Base-Backbone interact. energy: 0.566 local terms energy: -137.158573 where: bonds (distance) C4'-P energy: -28.939 bonds (distance) P-C4' energy: -21.624 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -38.825 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -495.013061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.013061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.897021 (E_RNA) where: Base-Base interactions energy: -366.240 where: short stacking energy: -134.368 Base-Backbone interact. energy: -0.328 local terms energy: -134.329386 where: bonds (distance) C4'-P energy: -27.770 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -18.559 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 5.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -498.570564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.570564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.237773 (E_RNA) where: Base-Base interactions energy: -360.962 where: short stacking energy: -138.843 Base-Backbone interact. energy: -0.008 local terms energy: -139.268128 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -27.559 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -492.175498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.175498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.867052 (E_RNA) where: Base-Base interactions energy: -369.006 where: short stacking energy: -137.355 Base-Backbone interact. energy: -0.166 local terms energy: -125.423627 where: bonds (distance) C4'-P energy: -14.670 bonds (distance) P-C4' energy: -27.605 flat angles C4'-P-C4' energy: -24.685 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -424.217580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.217580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.206705 (E_RNA) where: Base-Base interactions energy: -309.266 where: short stacking energy: -116.492 Base-Backbone interact. energy: 0.951 local terms energy: -122.891281 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -25.787 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -30.344 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: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -608.522713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.522713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.041581 (E_RNA) where: Base-Base interactions energy: -440.146 where: short stacking energy: -175.459 Base-Backbone interact. energy: -0.167 local terms energy: -168.728163 where: bonds (distance) C4'-P energy: -26.140 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -53.234 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -584.879683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.879683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916007 (E_RNA) where: Base-Base interactions energy: -431.805 where: short stacking energy: -164.889 Base-Backbone interact. energy: -0.006 local terms energy: -153.105068 where: bonds (distance) C4'-P energy: -23.418 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.572 tors. eta vs tors. theta energy: -50.149 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: 134 Temperature: 1.000000 Total energy: -556.239619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.239619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.704811 (E_RNA) where: Base-Base interactions energy: -405.252 where: short stacking energy: -147.041 Base-Backbone interact. energy: 1.828 local terms energy: -153.280244 where: bonds (distance) C4'-P energy: -30.440 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -29.576 flat angles P-C4'-P energy: -20.276 tors. eta vs tors. theta energy: -42.578 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: 4, replica: 1 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -582.102665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.102665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.540470 (E_RNA) where: Base-Base interactions energy: -431.750 where: short stacking energy: -168.892 Base-Backbone interact. energy: -0.042 local terms energy: -151.314405 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -27.549 flat angles C4'-P-C4' energy: -27.691 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -526.653493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.653493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.484201 (E_RNA) where: Base-Base interactions energy: -387.809 where: short stacking energy: -141.530 Base-Backbone interact. energy: 0.309 local terms energy: -141.406842 where: bonds (distance) C4'-P energy: -24.969 bonds (distance) P-C4' energy: -24.163 flat angles C4'-P-C4' energy: -31.900 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -37.162 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -521.761703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.761703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.309981 (E_RNA) where: Base-Base interactions energy: -383.104 where: short stacking energy: -138.912 Base-Backbone interact. energy: -0.507 local terms energy: -140.699645 where: bonds (distance) C4'-P energy: -26.359 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -37.294 Dist. restrs. and SS energy: 2.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -506.802657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.802657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.395704 (E_RNA) where: Base-Base interactions energy: -379.291 where: short stacking energy: -137.204 Base-Backbone interact. energy: 0.512 local terms energy: -128.616435 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -19.883 flat angles C4'-P-C4' energy: -25.176 flat angles P-C4'-P energy: -19.684 tors. eta vs tors. theta energy: -41.092 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: 10 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -489.488213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.488213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.310796 (E_RNA) where: Base-Base interactions energy: -363.148 where: short stacking energy: -136.487 Base-Backbone interact. energy: 0.949 local terms energy: -131.112026 where: bonds (distance) C4'-P energy: -16.859 bonds (distance) P-C4' energy: -21.748 flat angles C4'-P-C4' energy: -27.032 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -42.086 Dist. restrs. and SS energy: 3.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -466.369021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.369021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.550055 (E_RNA) where: Base-Base interactions energy: -351.099 where: short stacking energy: -129.981 Base-Backbone interact. energy: 0.537 local terms energy: -121.987550 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -26.576 flat angles P-C4'-P energy: -15.774 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 6.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -522.772654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.772654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.312340 (E_RNA) where: Base-Base interactions energy: -379.563 where: short stacking energy: -139.335 Base-Backbone interact. energy: -0.110 local terms energy: -143.958452 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -26.449 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -594.781607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.781607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.845890 (E_RNA) where: Base-Base interactions energy: -428.076 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.002 local terms energy: -166.767867 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -33.582 flat angles P-C4'-P energy: -21.555 tors. eta vs tors. theta energy: -51.861 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -590.922642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.922642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.067827 (E_RNA) where: Base-Base interactions energy: -427.528 where: short stacking energy: -168.536 Base-Backbone interact. energy: -0.004 local terms energy: -163.536101 where: bonds (distance) C4'-P energy: -29.341 bonds (distance) P-C4' energy: -30.438 flat angles C4'-P-C4' energy: -30.756 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -559.541557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.541557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.809210 (E_RNA) where: Base-Base interactions energy: -415.102 where: short stacking energy: -151.130 Base-Backbone interact. energy: 1.365 local terms energy: -146.072138 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -34.712 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -40.970 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -572.557961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.557961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.793598 (E_RNA) where: Base-Base interactions energy: -420.827 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.043 local terms energy: -154.737808 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -25.740 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.815 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -528.350197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.350197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.984385 (E_RNA) where: Base-Base interactions energy: -392.023 where: short stacking energy: -141.960 Base-Backbone interact. energy: 0.429 local terms energy: -137.389833 where: bonds (distance) C4'-P energy: -17.542 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -32.844 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -37.329 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: 6, replica: 3 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -518.911629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.911629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.342554 (E_RNA) where: Base-Base interactions energy: -378.832 where: short stacking energy: -138.742 Base-Backbone interact. energy: -1.304 local terms energy: -140.205764 where: bonds (distance) C4'-P energy: -21.262 bonds (distance) P-C4' energy: -28.532 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -19.105 tors. eta vs tors. theta energy: -40.705 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -506.526844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.526844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.871419 (E_RNA) where: Base-Base interactions energy: -372.625 where: short stacking energy: -124.204 Base-Backbone interact. energy: 0.540 local terms energy: -135.786420 where: bonds (distance) C4'-P energy: -21.300 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -22.001 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -493.404932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.404932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.747023 (E_RNA) where: Base-Base interactions energy: -373.666 where: short stacking energy: -132.781 Base-Backbone interact. energy: 0.341 local terms energy: -122.422623 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -28.208 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: -35.207 Dist. restrs. and SS energy: 2.342 (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: 135 Temperature: 1.300000 Total energy: -487.466683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.466683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.400020 (E_RNA) where: Base-Base interactions energy: -354.590 where: short stacking energy: -131.593 Base-Backbone interact. energy: -1.552 local terms energy: -137.258609 where: bonds (distance) C4'-P energy: -26.131 bonds (distance) P-C4' energy: -28.110 flat angles C4'-P-C4' energy: -26.994 flat angles P-C4'-P energy: -17.315 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 5.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -484.517430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.517430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.525535 (E_RNA) where: Base-Base interactions energy: -365.609 where: short stacking energy: -133.397 Base-Backbone interact. energy: -0.461 local terms energy: -120.455584 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -19.742 flat angles C4'-P-C4' energy: -22.196 flat angles P-C4'-P energy: -17.150 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -606.247071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.247071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.448709 (E_RNA) where: Base-Base interactions energy: -436.666 where: short stacking energy: -169.445 Base-Backbone interact. energy: -0.001 local terms energy: -169.781812 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -31.610 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -48.596 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: 6 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -593.474157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.474157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.854252 (E_RNA) where: Base-Base interactions energy: -429.519 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.459 local terms energy: -163.954924 where: bonds (distance) C4'-P energy: -29.941 bonds (distance) P-C4' energy: -27.906 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -52.908 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -585.688590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.688590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.093242 (E_RNA) where: Base-Base interactions energy: -434.047 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.001 local terms energy: -153.650641 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -31.937 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -50.389 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.605 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -564.789117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.789117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.242461 (E_RNA) where: Base-Base interactions energy: -411.927 where: short stacking energy: -153.602 Base-Backbone interact. energy: -1.067 local terms energy: -152.249113 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.886 tors. eta vs tors. theta energy: -41.361 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -534.633788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.633788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.691710 (E_RNA) where: Base-Base interactions energy: -402.677 where: short stacking energy: -149.022 Base-Backbone interact. energy: -1.574 local terms energy: -131.441003 where: bonds (distance) C4'-P energy: -21.249 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -36.240 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -533.532140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.532140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.338512 (E_RNA) where: Base-Base interactions energy: -383.423 where: short stacking energy: -147.491 Base-Backbone interact. energy: -1.016 local terms energy: -149.898880 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -33.942 flat angles C4'-P-C4' energy: -26.761 flat angles P-C4'-P energy: -20.493 tors. eta vs tors. theta energy: -40.289 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: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -503.071485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.071485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.718851 (E_RNA) where: Base-Base interactions energy: -376.151 where: short stacking energy: -137.366 Base-Backbone interact. energy: -0.291 local terms energy: -127.276495 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -13.048 tors. eta vs tors. theta energy: -36.561 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: 8, replica: 8 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -511.294450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.294450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.896981 (E_RNA) where: Base-Base interactions energy: -378.472 where: short stacking energy: -139.564 Base-Backbone interact. energy: -0.317 local terms energy: -135.108455 where: bonds (distance) C4'-P energy: -18.599 bonds (distance) P-C4' energy: -25.751 flat angles C4'-P-C4' energy: -29.803 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -492.351515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.351515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.573951 (E_RNA) where: Base-Base interactions energy: -361.748 where: short stacking energy: -142.813 Base-Backbone interact. energy: 2.653 local terms energy: -135.516482 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.037 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -481.297947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.297947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.302539 (E_RNA) where: Base-Base interactions energy: -370.314 where: short stacking energy: -139.513 Base-Backbone interact. energy: 2.274 local terms energy: -116.262912 where: bonds (distance) C4'-P energy: -19.389 bonds (distance) P-C4' energy: -11.823 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -38.573 Dist. restrs. and SS energy: 3.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -592.084977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.084977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.810647 (E_RNA) where: Base-Base interactions energy: -427.975 where: short stacking energy: -163.038 Base-Backbone interact. energy: -0.117 local terms energy: -164.718585 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -33.566 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -588.762890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.762890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.877932 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -165.287 Base-Backbone interact. energy: -0.006 local terms energy: -161.053346 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -29.470 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -50.475 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: 1 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -583.168697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.168697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.671102 (E_RNA) where: Base-Base interactions energy: -421.566 where: short stacking energy: -165.258 Base-Backbone interact. energy: -0.126 local terms energy: -161.979237 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -35.934 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.895 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: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -545.684353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.684353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.323500 (E_RNA) where: Base-Base interactions energy: -401.012 where: short stacking energy: -149.666 Base-Backbone interact. energy: 2.209 local terms energy: -148.520530 where: bonds (distance) C4'-P energy: -30.599 bonds (distance) P-C4' energy: -21.655 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -41.522 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -526.325765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.325765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.028475 (E_RNA) where: Base-Base interactions energy: -394.985 where: short stacking energy: -142.685 Base-Backbone interact. energy: 3.124 local terms energy: -137.167958 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -28.594 flat angles C4'-P-C4' energy: -24.131 flat angles P-C4'-P energy: -16.781 tors. eta vs tors. theta energy: -38.845 Dist. restrs. and SS energy: 2.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -511.714737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.714737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.656471 (E_RNA) where: Base-Base interactions energy: -382.756 where: short stacking energy: -142.430 Base-Backbone interact. energy: 1.125 local terms energy: -131.025351 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -21.778 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -18.599 tors. eta vs tors. theta energy: -34.942 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -509.489615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.489615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.046531 (E_RNA) where: Base-Base interactions energy: -388.631 where: short stacking energy: -134.474 Base-Backbone interact. energy: 0.311 local terms energy: -121.726879 where: bonds (distance) C4'-P energy: -27.924 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -21.920 flat angles P-C4'-P energy: -10.073 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -496.801157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.801157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.752102 (E_RNA) where: Base-Base interactions energy: -378.070 where: short stacking energy: -136.232 Base-Backbone interact. energy: 1.331 local terms energy: -125.305765 where: bonds (distance) C4'-P energy: -25.042 bonds (distance) P-C4' energy: -20.766 flat angles C4'-P-C4' energy: -23.423 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -35.965 Dist. restrs. and SS energy: 4.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.293 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -462.679739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.679739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.472820 (E_RNA) where: Base-Base interactions energy: -344.541 where: short stacking energy: -122.400 Base-Backbone interact. energy: 1.350 local terms energy: -122.052151 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -15.452 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -22.826 tors. eta vs tors. theta energy: -33.307 Dist. restrs. and SS energy: 1.793 (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: 10 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -474.304353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.304353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.253651 (E_RNA) where: Base-Base interactions energy: -354.057 where: short stacking energy: -121.945 Base-Backbone interact. energy: 4.404 local terms energy: -130.600429 where: bonds (distance) C4'-P energy: -26.627 bonds (distance) P-C4' energy: -22.956 flat angles C4'-P-C4' energy: -24.648 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 5.949 (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: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -594.492965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.492965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.477366 (E_RNA) where: Base-Base interactions energy: -426.674 where: short stacking energy: -163.256 Base-Backbone interact. energy: -0.005 local terms energy: -168.798173 where: bonds (distance) C4'-P energy: -31.094 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -25.018 tors. eta vs tors. theta energy: -51.568 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -600.253969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.253969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.838360 (E_RNA) where: Base-Base interactions energy: -436.876 where: short stacking energy: -171.000 Base-Backbone interact. energy: -0.160 local terms energy: -163.802601 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -32.561 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -50.601 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: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -542.957402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.957402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.979824 (E_RNA) where: Base-Base interactions energy: -392.684 where: short stacking energy: -137.353 Base-Backbone interact. energy: -0.938 local terms energy: -150.358151 where: bonds (distance) C4'-P energy: -28.886 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -31.754 flat angles P-C4'-P energy: -22.240 tors. eta vs tors. theta energy: -41.506 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -580.088547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.088547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.342460 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -161.506 Base-Backbone interact. energy: -0.126 local terms energy: -157.198311 where: bonds (distance) C4'-P energy: -26.333 bonds (distance) P-C4' energy: -27.924 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -49.113 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: 3 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -533.549760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.549760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.631720 (E_RNA) where: Base-Base interactions energy: -401.654 where: short stacking energy: -149.208 Base-Backbone interact. energy: 0.183 local terms energy: -133.160681 where: bonds (distance) C4'-P energy: -20.191 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -28.981 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -38.320 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -511.421838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.421838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.232621 (E_RNA) where: Base-Base interactions energy: -374.073 where: short stacking energy: -139.011 Base-Backbone interact. energy: -0.184 local terms energy: -140.976155 where: bonds (distance) C4'-P energy: -19.342 bonds (distance) P-C4' energy: -29.075 flat angles C4'-P-C4' energy: -34.570 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -36.170 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -510.805901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.805901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.945183 (E_RNA) where: Base-Base interactions energy: -386.700 where: short stacking energy: -144.717 Base-Backbone interact. energy: 5.169 local terms energy: -131.414714 where: bonds (distance) C4'-P energy: -18.467 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -29.222 flat angles P-C4'-P energy: -19.492 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 2.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -493.373710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.373710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.888388 (E_RNA) where: Base-Base interactions energy: -376.921 where: short stacking energy: -142.824 Base-Backbone interact. energy: -0.431 local terms energy: -118.536201 where: bonds (distance) C4'-P energy: -13.425 bonds (distance) P-C4' energy: -18.884 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -13.206 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 2.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -472.793225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.793225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.183042 (E_RNA) where: Base-Base interactions energy: -349.481 where: short stacking energy: -123.100 Base-Backbone interact. energy: -3.268 local terms energy: -125.433525 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -36.239 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -467.969771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.969771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.856927 (E_RNA) where: Base-Base interactions energy: -354.995 where: short stacking energy: -124.071 Base-Backbone interact. energy: 0.881 local terms energy: -114.743070 where: bonds (distance) C4'-P energy: -18.417 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -26.246 flat angles P-C4'-P energy: -10.440 tors. eta vs tors. theta energy: -39.040 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -589.128878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.128878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.652840 (E_RNA) where: Base-Base interactions energy: -427.270 where: short stacking energy: -166.591 Base-Backbone interact. energy: -0.197 local terms energy: -162.185493 where: bonds (distance) C4'-P energy: -28.895 bonds (distance) P-C4' energy: -27.775 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -50.526 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: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -592.136919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.136919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.364787 (E_RNA) where: Base-Base interactions energy: -436.907 where: short stacking energy: -165.753 Base-Backbone interact. energy: -0.216 local terms energy: -155.242068 where: bonds (distance) C4'-P energy: -22.522 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -22.366 tors. eta vs tors. theta energy: -51.488 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: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -549.613629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.613629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.520826 (E_RNA) where: Base-Base interactions energy: -395.899 where: short stacking energy: -149.165 Base-Backbone interact. energy: 2.117 local terms energy: -156.738248 where: bonds (distance) C4'-P energy: -33.901 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -571.311082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.311082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.319735 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -163.869 Base-Backbone interact. energy: 1.107 local terms energy: -150.406885 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -33.837 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.284 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -525.644597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.644597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.383962 (E_RNA) where: Base-Base interactions energy: -384.345 where: short stacking energy: -136.562 Base-Backbone interact. energy: -0.123 local terms energy: -143.916668 where: bonds (distance) C4'-P energy: -28.201 bonds (distance) P-C4' energy: -21.719 flat angles C4'-P-C4' energy: -30.262 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -41.106 Dist. restrs. and SS energy: 2.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -510.581331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.581331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.132193 (E_RNA) where: Base-Base interactions energy: -382.949 where: short stacking energy: -136.909 Base-Backbone interact. energy: -0.023 local terms energy: -129.160562 where: bonds (distance) C4'-P energy: -22.985 bonds (distance) P-C4' energy: -21.663 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -36.900 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -518.815332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.815332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.470975 (E_RNA) where: Base-Base interactions energy: -378.942 where: short stacking energy: -137.576 Base-Backbone interact. energy: -0.283 local terms energy: -142.246138 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -26.870 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -39.765 Dist. restrs. and SS energy: 2.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -495.199899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.199899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.104393 (E_RNA) where: Base-Base interactions energy: -369.909 where: short stacking energy: -133.462 Base-Backbone interact. energy: -1.194 local terms energy: -131.001250 where: bonds (distance) C4'-P energy: -21.317 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -20.810 tors. eta vs tors. theta energy: -39.047 Dist. restrs. and SS energy: 6.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -478.364477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.364477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.638560 (E_RNA) where: Base-Base interactions energy: -348.304 where: short stacking energy: -130.899 Base-Backbone interact. energy: -1.974 local terms energy: -136.226305 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -40.766 Dist. restrs. and SS energy: 6.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.865 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -467.306665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.306665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.535648 (E_RNA) where: Base-Base interactions energy: -351.176 where: short stacking energy: -127.885 Base-Backbone interact. energy: 2.055 local terms energy: -121.557571 where: bonds (distance) C4'-P energy: -20.522 bonds (distance) P-C4' energy: -24.841 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -14.915 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 3.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -590.128330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.128330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.198783 (E_RNA) where: Base-Base interactions energy: -428.297 where: short stacking energy: -164.462 Base-Backbone interact. energy: -0.011 local terms energy: -161.891070 where: bonds (distance) C4'-P energy: -25.187 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -47.309 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: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -597.132998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.132998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.308743 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -168.491 Base-Backbone interact. energy: -0.002 local terms energy: -166.753925 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -29.248 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -27.560 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -586.855772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.855772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.925690 (E_RNA) where: Base-Base interactions energy: -428.343 where: short stacking energy: -167.102 Base-Backbone interact. energy: -0.122 local terms energy: -158.460702 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -31.963 flat angles P-C4'-P energy: -26.087 tors. eta vs tors. theta energy: -51.275 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -547.910922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.910922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.515028 (E_RNA) where: Base-Base interactions energy: -404.909 where: short stacking energy: -149.929 Base-Backbone interact. energy: 0.019 local terms energy: -143.625121 where: bonds (distance) C4'-P energy: -24.182 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -41.346 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -514.981318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.981318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.039535 (E_RNA) where: Base-Base interactions energy: -386.455 where: short stacking energy: -141.132 Base-Backbone interact. energy: 10.766 local terms energy: -140.349937 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -23.750 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -23.307 tors. eta vs tors. theta energy: -39.702 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -514.481850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.481850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.524421 (E_RNA) where: Base-Base interactions energy: -375.970 where: short stacking energy: -136.050 Base-Backbone interact. energy: 1.163 local terms energy: -142.717687 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -22.997 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 3.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -513.532965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.532965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.602469 (E_RNA) where: Base-Base interactions energy: -368.386 where: short stacking energy: -133.352 Base-Backbone interact. energy: -1.126 local terms energy: -145.090906 where: bonds (distance) C4'-P energy: -24.337 bonds (distance) P-C4' energy: -29.677 flat angles C4'-P-C4' energy: -26.043 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -506.349640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.349640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.773605 (E_RNA) where: Base-Base interactions energy: -363.714 where: short stacking energy: -135.349 Base-Backbone interact. energy: -0.123 local terms energy: -143.936697 where: bonds (distance) C4'-P energy: -27.720 bonds (distance) P-C4' energy: -24.058 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -39.295 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -495.057288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.057288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.637089 (E_RNA) where: Base-Base interactions energy: -373.296 where: short stacking energy: -133.139 Base-Backbone interact. energy: -1.269 local terms energy: -127.436661 where: bonds (distance) C4'-P energy: -20.013 bonds (distance) P-C4' energy: -23.106 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -18.852 tors. eta vs tors. theta energy: -39.863 Dist. restrs. and SS energy: 6.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -472.308793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.308793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.087688 (E_RNA) where: Base-Base interactions energy: -357.464 where: short stacking energy: -129.205 Base-Backbone interact. energy: 2.109 local terms energy: -117.732588 where: bonds (distance) C4'-P energy: -13.327 bonds (distance) P-C4' energy: -25.644 flat angles C4'-P-C4' energy: -26.538 flat angles P-C4'-P energy: -17.313 tors. eta vs tors. theta energy: -34.911 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -593.065473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.065473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.561844 (E_RNA) where: Base-Base interactions energy: -434.062 where: short stacking energy: -168.659 Base-Backbone interact. energy: -0.003 local terms energy: -159.496347 where: bonds (distance) C4'-P energy: -28.432 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -33.374 flat angles P-C4'-P energy: -23.553 tors. eta vs tors. theta energy: -46.671 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -590.467896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.467896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603711 (E_RNA) where: Base-Base interactions energy: -430.203 where: short stacking energy: -168.431 Base-Backbone interact. energy: -0.241 local terms energy: -161.024056 where: bonds (distance) C4'-P energy: -31.299 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -49.313 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -576.361685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.397028 (E_RNA) where: Base-Base interactions energy: -427.576 where: short stacking energy: -162.824 Base-Backbone interact. energy: -0.009 local terms energy: -148.811815 where: bonds (distance) C4'-P energy: -21.775 bonds (distance) P-C4' energy: -24.246 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -47.457 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: 7 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -536.312634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.312634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.576088 (E_RNA) where: Base-Base interactions energy: -391.850 where: short stacking energy: -144.738 Base-Backbone interact. energy: -0.956 local terms energy: -144.770067 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -42.376 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: 5, replica: 9 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -525.574003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.574003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.702336 (E_RNA) where: Base-Base interactions energy: -389.894 where: short stacking energy: -134.629 Base-Backbone interact. energy: -0.697 local terms energy: -137.111490 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -16.914 tors. eta vs tors. theta energy: -39.361 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -510.092698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.092698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.219181 (E_RNA) where: Base-Base interactions energy: -377.937 where: short stacking energy: -139.038 Base-Backbone interact. energy: 1.794 local terms energy: -136.076366 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -27.907 flat angles P-C4'-P energy: -19.612 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 2.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -506.281247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.281247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.616860 (E_RNA) where: Base-Base interactions energy: -391.100 where: short stacking energy: -141.953 Base-Backbone interact. energy: 4.367 local terms energy: -120.883395 where: bonds (distance) C4'-P energy: -20.211 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -28.600 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -33.933 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -497.298329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.298329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.348626 (E_RNA) where: Base-Base interactions energy: -370.401 where: short stacking energy: -135.711 Base-Backbone interact. energy: -1.027 local terms energy: -131.921089 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -25.621 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -17.180 tors. eta vs tors. theta energy: -42.518 Dist. restrs. and SS energy: 6.050 (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: 141 Temperature: 1.300000 Total energy: -487.794383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.794383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.358168 (E_RNA) where: Base-Base interactions energy: -357.124 where: short stacking energy: -127.534 Base-Backbone interact. energy: -0.682 local terms energy: -134.551664 where: bonds (distance) C4'-P energy: -24.902 bonds (distance) P-C4' energy: -27.999 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -16.396 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 4.564 (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: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -477.752083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.752083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.098136 (E_RNA) where: Base-Base interactions energy: -371.430 where: short stacking energy: -138.119 Base-Backbone interact. energy: 0.089 local terms energy: -107.756472 where: bonds (distance) C4'-P energy: -24.288 bonds (distance) P-C4' energy: -3.145 flat angles C4'-P-C4' energy: -24.681 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -596.886819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.886819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.138336 (E_RNA) where: Base-Base interactions energy: -431.332 where: short stacking energy: -163.630 Base-Backbone interact. energy: -0.001 local terms energy: -165.805556 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -32.280 flat angles C4'-P-C4' energy: -31.024 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.319 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: 142 Temperature: 0.950000 Total energy: -589.083565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.083565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.425218 (E_RNA) where: Base-Base interactions energy: -433.496 where: short stacking energy: -166.360 Base-Backbone interact. energy: -0.001 local terms energy: -155.928358 where: bonds (distance) C4'-P energy: -25.195 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -35.049 flat angles P-C4'-P energy: -27.176 tors. eta vs tors. theta energy: -48.095 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -542.109713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.109713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.001702 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -154.264 Base-Backbone interact. energy: 0.608 local terms energy: -144.758954 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -28.772 flat angles P-C4'-P energy: -22.782 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -568.837846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.837846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.624758 (E_RNA) where: Base-Base interactions energy: -411.735 where: short stacking energy: -160.878 Base-Backbone interact. energy: -0.000 local terms energy: -157.889744 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -48.906 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: 5, replica: 8 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -528.777884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.777884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.445438 (E_RNA) where: Base-Base interactions energy: -383.536 where: short stacking energy: -138.067 Base-Backbone interact. energy: -2.059 local terms energy: -144.839472 where: bonds (distance) C4'-P energy: -27.932 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -37.261 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -517.902569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.902569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.631598 (E_RNA) where: Base-Base interactions energy: -387.629 where: short stacking energy: -145.322 Base-Backbone interact. energy: 1.480 local terms energy: -132.482692 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -21.222 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -37.149 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -523.448655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.448655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.799553 (E_RNA) where: Base-Base interactions energy: -396.626 where: short stacking energy: -149.773 Base-Backbone interact. energy: 0.623 local terms energy: -129.796665 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -21.915 flat angles C4'-P-C4' energy: -25.569 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -40.823 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -520.299554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.299554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.785437 (E_RNA) where: Base-Base interactions energy: -383.026 where: short stacking energy: -139.583 Base-Backbone interact. energy: 0.418 local terms energy: -140.309398 where: bonds (distance) C4'-P energy: -23.050 bonds (distance) P-C4' energy: -29.459 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -18.787 tors. eta vs tors. theta energy: -38.947 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.132 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -505.525428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.525428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.301909 (E_RNA) where: Base-Base interactions energy: -376.677 where: short stacking energy: -145.618 Base-Backbone interact. energy: -0.957 local terms energy: -128.667905 where: bonds (distance) C4'-P energy: -17.143 bonds (distance) P-C4' energy: -21.524 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -475.855153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.855153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.810402 (E_RNA) where: Base-Base interactions energy: -349.815 where: short stacking energy: -123.660 Base-Backbone interact. energy: -0.612 local terms energy: -127.383933 where: bonds (distance) C4'-P energy: -20.227 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -24.810 flat angles P-C4'-P energy: -18.776 tors. eta vs tors. theta energy: -34.697 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -603.790072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.790072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.115879 (E_RNA) where: Base-Base interactions energy: -434.482 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.156 local terms energy: -169.477337 where: bonds (distance) C4'-P energy: -30.802 bonds (distance) P-C4' energy: -27.569 flat angles C4'-P-C4' energy: -34.719 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -50.367 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: 1 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -581.762441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.762441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.374318 (E_RNA) where: Base-Base interactions energy: -419.898 where: short stacking energy: -164.837 Base-Backbone interact. energy: -0.001 local terms energy: -162.921211 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -51.375 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -536.396837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.396837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.932530 (E_RNA) where: Base-Base interactions energy: -386.369 where: short stacking energy: -137.151 Base-Backbone interact. energy: -0.029 local terms energy: -153.534150 where: bonds (distance) C4'-P energy: -30.198 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.697 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 3.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -577.653439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.653439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.938686 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -167.489 Base-Backbone interact. energy: -0.042 local terms energy: -147.565195 where: bonds (distance) C4'-P energy: -23.969 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -21.407 tors. eta vs tors. theta energy: -50.463 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: 143 Temperature: 1.100000 Total energy: -537.602113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.602113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.010650 (E_RNA) where: Base-Base interactions energy: -395.212 where: short stacking energy: -142.777 Base-Backbone interact. energy: -0.872 local terms energy: -141.927071 where: bonds (distance) C4'-P energy: -20.291 bonds (distance) P-C4' energy: -30.861 flat angles C4'-P-C4' energy: -28.961 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -36.499 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: 10 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -509.028384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.028384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.178655 (E_RNA) where: Base-Base interactions energy: -385.533 where: short stacking energy: -150.442 Base-Backbone interact. energy: 1.935 local terms energy: -131.580492 where: bonds (distance) C4'-P energy: -19.497 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -28.698 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -41.133 Dist. restrs. and SS energy: 6.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -501.399351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.399351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.470166 (E_RNA) where: Base-Base interactions energy: -370.929 where: short stacking energy: -135.963 Base-Backbone interact. energy: -0.783 local terms energy: -130.758462 where: bonds (distance) C4'-P energy: -16.858 bonds (distance) P-C4' energy: -21.900 flat angles C4'-P-C4' energy: -29.977 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -39.436 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -504.283500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.283500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.281298 (E_RNA) where: Base-Base interactions energy: -392.136 where: short stacking energy: -143.971 Base-Backbone interact. energy: 1.490 local terms energy: -117.812687 where: bonds (distance) C4'-P energy: -14.892 bonds (distance) P-C4' energy: -19.666 flat angles C4'-P-C4' energy: -26.660 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 3.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -491.865234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.865234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.527797 (E_RNA) where: Base-Base interactions energy: -360.504 where: short stacking energy: -133.760 Base-Backbone interact. energy: -0.787 local terms energy: -131.236345 where: bonds (distance) C4'-P energy: -21.794 bonds (distance) P-C4' energy: -25.298 flat angles C4'-P-C4' energy: -27.858 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -37.945 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -481.330149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.330149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.331605 (E_RNA) where: Base-Base interactions energy: -358.865 where: short stacking energy: -131.048 Base-Backbone interact. energy: 0.976 local terms energy: -124.442990 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -17.861 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -35.674 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: 1, replica: 4 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -598.653631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.653631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.869991 (E_RNA) where: Base-Base interactions energy: -430.987 where: short stacking energy: -169.164 Base-Backbone interact. energy: -0.001 local terms energy: -167.882691 where: bonds (distance) C4'-P energy: -32.245 bonds (distance) P-C4' energy: -28.142 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -27.199 tors. eta vs tors. theta energy: -47.183 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -586.796972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.796972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.063311 (E_RNA) where: Base-Base interactions energy: -435.330 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.006 local terms energy: -151.727775 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -26.456 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -51.355 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -583.431047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.431047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.861237 (E_RNA) where: Base-Base interactions energy: -417.200 where: short stacking energy: -158.798 Base-Backbone interact. energy: -0.162 local terms energy: -166.499512 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -32.649 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -50.382 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: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -545.495724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.495724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.730016 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -147.803 Base-Backbone interact. energy: -0.852 local terms energy: -143.076491 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -24.524 flat angles C4'-P-C4' energy: -28.180 flat angles P-C4'-P energy: -25.377 tors. eta vs tors. theta energy: -36.480 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -514.221847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.221847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.405599 (E_RNA) where: Base-Base interactions energy: -379.744 where: short stacking energy: -141.734 Base-Backbone interact. energy: 1.307 local terms energy: -140.968915 where: bonds (distance) C4'-P energy: -24.697 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -23.244 tors. eta vs tors. theta energy: -38.657 Dist. restrs. and SS energy: 5.184 (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: 10 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -511.014701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.014701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.548725 (E_RNA) where: Base-Base interactions energy: -380.358 where: short stacking energy: -138.319 Base-Backbone interact. energy: -0.318 local terms energy: -139.951250 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -32.204 flat angles C4'-P-C4' energy: -23.069 flat angles P-C4'-P energy: -19.201 tors. eta vs tors. theta energy: -36.501 Dist. restrs. and SS energy: 6.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.079 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -509.879193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.879193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.711207 (E_RNA) where: Base-Base interactions energy: -382.876 where: short stacking energy: -143.733 Base-Backbone interact. energy: -0.150 local terms energy: -129.685026 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -24.412 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -37.745 Dist. restrs. and SS energy: 2.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -503.540139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.540139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.922440 (E_RNA) where: Base-Base interactions energy: -377.402 where: short stacking energy: -129.458 Base-Backbone interact. energy: 1.423 local terms energy: -128.943499 where: bonds (distance) C4'-P energy: -20.600 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -22.557 tors. eta vs tors. theta energy: -37.398 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -481.644129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.644129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.850606 (E_RNA) where: Base-Base interactions energy: -365.134 where: short stacking energy: -137.418 Base-Backbone interact. energy: -0.081 local terms energy: -122.635590 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -9.572 tors. eta vs tors. theta energy: -37.068 Dist. restrs. and SS energy: 6.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -505.206942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.206942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.157874 (E_RNA) where: Base-Base interactions energy: -369.273 where: short stacking energy: -141.581 Base-Backbone interact. energy: -0.303 local terms energy: -136.581472 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.451 flat angles C4'-P-C4' energy: -30.207 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -39.972 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: 1, replica: 4 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -600.727240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.727240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.903020 (E_RNA) where: Base-Base interactions energy: -438.431 where: short stacking energy: -171.123 Base-Backbone interact. energy: -0.000 local terms energy: -162.471547 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -51.093 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -585.515454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.515454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.086173 (E_RNA) where: Base-Base interactions energy: -427.448 where: short stacking energy: -159.779 Base-Backbone interact. energy: -0.006 local terms energy: -158.631730 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -24.655 tors. eta vs tors. theta energy: -48.195 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: 1 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -584.104811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.104811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.466196 (E_RNA) where: Base-Base interactions energy: -431.441 where: short stacking energy: -165.294 Base-Backbone interact. energy: -0.000 local terms energy: -158.034274 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -47.882 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.010 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -533.764723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.764723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.348406 (E_RNA) where: Base-Base interactions energy: -395.216 where: short stacking energy: -145.179 Base-Backbone interact. energy: -0.542 local terms energy: -142.590156 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -28.657 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -16.986 tors. eta vs tors. theta energy: -39.662 Dist. restrs. and SS energy: 4.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -535.372586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.372586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.039978 (E_RNA) where: Base-Base interactions energy: -396.103 where: short stacking energy: -145.840 Base-Backbone interact. energy: 0.923 local terms energy: -141.860649 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -39.108 Dist. restrs. and SS energy: 1.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -540.056813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.056813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.973364 (E_RNA) where: Base-Base interactions energy: -394.332 where: short stacking energy: -143.064 Base-Backbone interact. energy: 0.469 local terms energy: -147.110523 where: bonds (distance) C4'-P energy: -28.976 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -39.773 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -525.355169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.355169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.453697 (E_RNA) where: Base-Base interactions energy: -390.265 where: short stacking energy: -141.458 Base-Backbone interact. energy: -0.581 local terms energy: -141.843275 where: bonds (distance) C4'-P energy: -28.030 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -25.469 flat angles P-C4'-P energy: -13.325 tors. eta vs tors. theta energy: -44.217 Dist. restrs. and SS energy: 5.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.236 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -476.610533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.610533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.373022 (E_RNA) where: Base-Base interactions energy: -360.920 where: short stacking energy: -132.593 Base-Backbone interact. energy: -0.431 local terms energy: -120.021814 where: bonds (distance) C4'-P energy: -21.402 bonds (distance) P-C4' energy: -16.595 flat angles C4'-P-C4' energy: -27.117 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: -36.625 Dist. restrs. and SS energy: 4.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -508.012796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.012796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.026144 (E_RNA) where: Base-Base interactions energy: -374.277 where: short stacking energy: -132.536 Base-Backbone interact. energy: -0.155 local terms energy: -136.594264 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -17.069 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -40.109 Dist. restrs. and SS energy: 3.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -481.839400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.839400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.109266 (E_RNA) where: Base-Base interactions energy: -374.749 where: short stacking energy: -139.530 Base-Backbone interact. energy: 0.834 local terms energy: -109.194839 where: bonds (distance) C4'-P energy: -13.191 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -24.257 flat angles P-C4'-P energy: -9.713 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -598.777504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.777504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.964712 (E_RNA) where: Base-Base interactions energy: -445.645 where: short stacking energy: -172.991 Base-Backbone interact. energy: -0.001 local terms energy: -153.318703 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -33.789 flat angles P-C4'-P energy: -20.896 tors. eta vs tors. theta energy: -48.923 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: 4 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -592.068287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.068287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.380924 (E_RNA) where: Base-Base interactions energy: -437.015 where: short stacking energy: -172.114 Base-Backbone interact. energy: -0.122 local terms energy: -155.243354 where: bonds (distance) C4'-P energy: -30.844 bonds (distance) P-C4' energy: -20.615 flat angles C4'-P-C4' energy: -30.804 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -50.401 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: 1 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -583.706847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.706847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.891149 (E_RNA) where: Base-Base interactions energy: -432.015 where: short stacking energy: -163.570 Base-Backbone interact. energy: -0.005 local terms energy: -152.177757 where: bonds (distance) C4'-P energy: -28.338 bonds (distance) P-C4' energy: -24.154 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.258 tors. eta vs tors. theta energy: -45.389 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -542.566931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.566931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.327311 (E_RNA) where: Base-Base interactions energy: -393.024 where: short stacking energy: -140.116 Base-Backbone interact. energy: -0.525 local terms energy: -149.777687 where: bonds (distance) C4'-P energy: -26.855 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -39.747 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: 5, replica: 3 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -527.902866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.902866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.351422 (E_RNA) where: Base-Base interactions energy: -386.624 where: short stacking energy: -145.982 Base-Backbone interact. energy: -0.316 local terms energy: -142.411156 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -27.876 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 1.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -525.185959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.185959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.464353 (E_RNA) where: Base-Base interactions energy: -390.019 where: short stacking energy: -143.136 Base-Backbone interact. energy: 0.123 local terms energy: -136.567864 where: bonds (distance) C4'-P energy: -25.914 bonds (distance) P-C4' energy: -24.228 flat angles C4'-P-C4' energy: -26.174 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -38.508 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -487.614032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.614032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.706193 (E_RNA) where: Base-Base interactions energy: -355.727 where: short stacking energy: -123.524 Base-Backbone interact. energy: 0.696 local terms energy: -135.675267 where: bonds (distance) C4'-P energy: -25.339 bonds (distance) P-C4' energy: -29.811 flat angles C4'-P-C4' energy: -32.659 flat angles P-C4'-P energy: -16.733 tors. eta vs tors. theta energy: -31.133 Dist. restrs. and SS energy: 3.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -515.398820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.398820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.691351 (E_RNA) where: Base-Base interactions energy: -379.944 where: short stacking energy: -144.723 Base-Backbone interact. energy: -0.858 local terms energy: -140.889335 where: bonds (distance) C4'-P energy: -27.908 bonds (distance) P-C4' energy: -21.780 flat angles C4'-P-C4' energy: -28.584 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -42.360 Dist. restrs. and SS energy: 6.293 (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: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -490.045445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.045445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.997417 (E_RNA) where: Base-Base interactions energy: -357.097 where: short stacking energy: -135.415 Base-Backbone interact. energy: -0.089 local terms energy: -133.811520 where: bonds (distance) C4'-P energy: -21.048 bonds (distance) P-C4' energy: -25.246 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -37.293 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -486.160102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.160102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.973026 (E_RNA) where: Base-Base interactions energy: -360.045 where: short stacking energy: -130.642 Base-Backbone interact. energy: -0.280 local terms energy: -132.647497 where: bonds (distance) C4'-P energy: -26.417 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -29.422 flat angles P-C4'-P energy: -20.279 tors. eta vs tors. theta energy: -32.560 Dist. restrs. and SS energy: 6.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -611.095852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.095852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.452161 (E_RNA) where: Base-Base interactions energy: -446.444 where: short stacking energy: -174.730 Base-Backbone interact. energy: -0.001 local terms energy: -165.007628 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -50.848 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: 4 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -588.746654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.746654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.292630 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.130 local terms energy: -164.979364 where: bonds (distance) C4'-P energy: -26.345 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -588.240657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.240657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.438817 (E_RNA) where: Base-Base interactions energy: -420.478 where: short stacking energy: -163.534 Base-Backbone interact. energy: -0.125 local terms energy: -168.530046 where: bonds (distance) C4'-P energy: -29.360 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.694 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -532.334978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.334978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.828142 (E_RNA) where: Base-Base interactions energy: -386.863 where: short stacking energy: -147.839 Base-Backbone interact. energy: 0.853 local terms energy: -149.818181 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -23.261 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -43.103 Dist. restrs. and SS energy: 3.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -538.384984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.384984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.337235 (E_RNA) where: Base-Base interactions energy: -391.562 where: short stacking energy: -141.098 Base-Backbone interact. energy: 2.436 local terms energy: -150.211303 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -38.424 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -509.643838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.643838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.930593 (E_RNA) where: Base-Base interactions energy: -379.598 where: short stacking energy: -140.285 Base-Backbone interact. energy: 0.439 local terms energy: -132.770885 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -24.033 flat angles C4'-P-C4' energy: -31.372 flat angles P-C4'-P energy: -18.551 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -501.621190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.621190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.108567 (E_RNA) where: Base-Base interactions energy: -370.398 where: short stacking energy: -134.290 Base-Backbone interact. energy: -0.506 local terms energy: -132.203936 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -18.408 flat angles C4'-P-C4' energy: -23.777 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -39.283 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -516.842911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.842911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.621596 (E_RNA) where: Base-Base interactions energy: -375.504 where: short stacking energy: -140.225 Base-Backbone interact. energy: -1.185 local terms energy: -140.932738 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -25.658 flat angles C4'-P-C4' energy: -28.566 flat angles P-C4'-P energy: -21.203 tors. eta vs tors. theta energy: -37.196 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -502.765944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.765944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.543970 (E_RNA) where: Base-Base interactions energy: -374.393 where: short stacking energy: -142.094 Base-Backbone interact. energy: -0.338 local terms energy: -128.813288 where: bonds (distance) C4'-P energy: -17.838 bonds (distance) P-C4' energy: -23.232 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -15.652 tors. eta vs tors. theta energy: -45.014 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: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -470.831429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.831429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.596565 (E_RNA) where: Base-Base interactions energy: -356.815 where: short stacking energy: -127.771 Base-Backbone interact. energy: 0.197 local terms energy: -120.978401 where: bonds (distance) C4'-P energy: -18.086 bonds (distance) P-C4' energy: -19.162 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -34.898 Dist. restrs. and SS energy: 6.765 (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: 4 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -601.999116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.999116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.222825 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -170.263 Base-Backbone interact. energy: -0.001 local terms energy: -170.994977 where: bonds (distance) C4'-P energy: -29.378 bonds (distance) P-C4' energy: -28.509 flat angles C4'-P-C4' energy: -33.207 flat angles P-C4'-P energy: -27.412 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -597.320027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.320027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.434756 (E_RNA) where: Base-Base interactions energy: -436.890 where: short stacking energy: -168.705 Base-Backbone interact. energy: -0.001 local terms energy: -160.543577 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -51.245 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: 1 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -588.143058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.143058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.253510 (E_RNA) where: Base-Base interactions energy: -434.977 where: short stacking energy: -172.931 Base-Backbone interact. energy: -0.034 local terms energy: -153.242456 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -30.749 flat angles C4'-P-C4' energy: -29.207 flat angles P-C4'-P energy: -19.449 tors. eta vs tors. theta energy: -51.437 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -525.525279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.525279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.057913 (E_RNA) where: Base-Base interactions energy: -380.616 where: short stacking energy: -144.449 Base-Backbone interact. energy: -0.406 local terms energy: -148.035479 where: bonds (distance) C4'-P energy: -19.979 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -32.425 flat angles P-C4'-P energy: -22.363 tors. eta vs tors. theta energy: -43.352 Dist. restrs. and SS energy: 3.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -528.939035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.939035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.644881 (E_RNA) where: Base-Base interactions energy: -393.496 where: short stacking energy: -141.614 Base-Backbone interact. energy: 1.224 local terms energy: -138.373359 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -21.794 flat angles C4'-P-C4' energy: -30.653 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -513.965291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.965291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.675577 (E_RNA) where: Base-Base interactions energy: -386.876 where: short stacking energy: -148.121 Base-Backbone interact. energy: 4.039 local terms energy: -132.838415 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.396 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -13.351 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -493.552524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.552524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.816490 (E_RNA) where: Base-Base interactions energy: -375.606 where: short stacking energy: -136.360 Base-Backbone interact. energy: 0.660 local terms energy: -118.870949 where: bonds (distance) C4'-P energy: -19.703 bonds (distance) P-C4' energy: -19.432 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -35.738 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: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -503.654513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.654513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.930951 (E_RNA) where: Base-Base interactions energy: -374.723 where: short stacking energy: -136.779 Base-Backbone interact. energy: -0.391 local terms energy: -128.817400 where: bonds (distance) C4'-P energy: -24.338 bonds (distance) P-C4' energy: -18.737 flat angles C4'-P-C4' energy: -24.242 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -38.423 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -500.329061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.329061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.284584 (E_RNA) where: Base-Base interactions energy: -372.650 where: short stacking energy: -141.953 Base-Backbone interact. energy: 3.436 local terms energy: -132.070896 where: bonds (distance) C4'-P energy: -20.823 bonds (distance) P-C4' energy: -27.504 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -36.192 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -490.943295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.943295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.572576 (E_RNA) where: Base-Base interactions energy: -364.168 where: short stacking energy: -134.564 Base-Backbone interact. energy: -0.888 local terms energy: -131.606283 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -24.592 flat angles P-C4'-P energy: -15.683 tors. eta vs tors. theta energy: -38.569 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -604.165421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.165421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.775093 (E_RNA) where: Base-Base interactions energy: -433.838 where: short stacking energy: -170.034 Base-Backbone interact. energy: -0.125 local terms energy: -170.811625 where: bonds (distance) C4'-P energy: -29.853 bonds (distance) P-C4' energy: -29.937 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -51.987 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: 2, replica: 6 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -590.178740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.178740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.327673 (E_RNA) where: Base-Base interactions energy: -428.569 where: short stacking energy: -162.496 Base-Backbone interact. energy: -0.239 local terms energy: -161.520054 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -33.150 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -19.048 tors. eta vs tors. theta energy: -49.626 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: 149 Temperature: 1.000000 Total energy: -588.522981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.522981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.559102 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -162.147 Base-Backbone interact. energy: -0.610 local terms energy: -155.522850 where: bonds (distance) C4'-P energy: -25.412 bonds (distance) P-C4' energy: -25.102 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -52.285 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: 4, replica: 3 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -543.646628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.646628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.104939 (E_RNA) where: Base-Base interactions energy: -393.885 where: short stacking energy: -146.052 Base-Backbone interact. energy: -0.816 local terms energy: -150.732267 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -21.688 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -530.856344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.856344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.576463 (E_RNA) where: Base-Base interactions energy: -384.011 where: short stacking energy: -143.996 Base-Backbone interact. energy: -1.655 local terms energy: -146.909831 where: bonds (distance) C4'-P energy: -28.057 bonds (distance) P-C4' energy: -27.046 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -40.287 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -517.758715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.758715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.321787 (E_RNA) where: Base-Base interactions energy: -376.823 where: short stacking energy: -139.026 Base-Backbone interact. energy: -0.383 local terms energy: -143.559543 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -38.401 Dist. restrs. and SS energy: 2.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -498.482842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.482842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.987463 (E_RNA) where: Base-Base interactions energy: -367.303 where: short stacking energy: -129.398 Base-Backbone interact. energy: 3.111 local terms energy: -138.795024 where: bonds (distance) C4'-P energy: -21.717 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -34.735 Dist. restrs. and SS energy: 4.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -513.600085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.600085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.132100 (E_RNA) where: Base-Base interactions energy: -377.253 where: short stacking energy: -142.887 Base-Backbone interact. energy: 2.252 local terms energy: -139.130792 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -20.413 flat angles C4'-P-C4' energy: -32.008 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -42.507 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -503.121587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.121587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.362340 (E_RNA) where: Base-Base interactions energy: -373.404 where: short stacking energy: -135.663 Base-Backbone interact. energy: 3.600 local terms energy: -134.558378 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -16.506 tors. eta vs tors. theta energy: -39.434 Dist. restrs. and SS energy: 1.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -467.228094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.228094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.168366 (E_RNA) where: Base-Base interactions energy: -356.067 where: short stacking energy: -136.431 Base-Backbone interact. energy: -0.491 local terms energy: -119.610603 where: bonds (distance) C4'-P energy: -20.221 bonds (distance) P-C4' energy: -24.199 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -9.578 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 8.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -595.015463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.015463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.105810 (E_RNA) where: Base-Base interactions energy: -441.772 where: short stacking energy: -170.532 Base-Backbone interact. energy: -0.019 local terms energy: -153.314525 where: bonds (distance) C4'-P energy: -21.893 bonds (distance) P-C4' energy: -22.865 flat angles C4'-P-C4' energy: -35.141 flat angles P-C4'-P energy: -24.467 tors. eta vs tors. theta energy: -48.948 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -591.803138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.803138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.980158 (E_RNA) where: Base-Base interactions energy: -429.416 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.000 local terms energy: -162.563464 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -32.679 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -25.908 tors. eta vs tors. theta energy: -50.649 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -595.091535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.091535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.164405 (E_RNA) where: Base-Base interactions energy: -426.031 where: short stacking energy: -165.197 Base-Backbone interact. energy: -0.159 local terms energy: -168.974752 where: bonds (distance) C4'-P energy: -29.398 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -51.288 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: 3 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -556.331962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.331962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.051692 (E_RNA) where: Base-Base interactions energy: -407.483 where: short stacking energy: -146.919 Base-Backbone interact. energy: 0.909 local terms energy: -150.477638 where: bonds (distance) C4'-P energy: -18.486 bonds (distance) P-C4' energy: -31.362 flat angles C4'-P-C4' energy: -34.871 flat angles P-C4'-P energy: -25.748 tors. eta vs tors. theta energy: -40.011 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -523.178741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.178741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.558607 (E_RNA) where: Base-Base interactions energy: -378.265 where: short stacking energy: -136.392 Base-Backbone interact. energy: 0.313 local terms energy: -147.607350 where: bonds (distance) C4'-P energy: -28.814 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -18.786 tors. eta vs tors. theta energy: -40.956 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -507.539455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.539455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.537157 (E_RNA) where: Base-Base interactions energy: -377.781 where: short stacking energy: -139.634 Base-Backbone interact. energy: -0.086 local terms energy: -131.235134 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -25.027 flat angles P-C4'-P energy: -15.212 tors. eta vs tors. theta energy: -38.879 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.564 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -500.299232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.299232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.730042 (E_RNA) where: Base-Base interactions energy: -366.425 where: short stacking energy: -132.083 Base-Backbone interact. energy: -2.268 local terms energy: -136.036830 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -37.267 Dist. restrs. and SS energy: 4.431 (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: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -470.602455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.602455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.948697 (E_RNA) where: Base-Base interactions energy: -344.294 where: short stacking energy: -124.396 Base-Backbone interact. energy: 2.033 local terms energy: -130.688065 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -25.868 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -13.819 tors. eta vs tors. theta energy: -38.743 Dist. restrs. and SS energy: 2.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -511.842610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.842610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.550213 (E_RNA) where: Base-Base interactions energy: -381.429 where: short stacking energy: -145.016 Base-Backbone interact. energy: 3.694 local terms energy: -135.815509 where: bonds (distance) C4'-P energy: -17.189 bonds (distance) P-C4' energy: -27.951 flat angles C4'-P-C4' energy: -32.964 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 1.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -487.976211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.976211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.358092 (E_RNA) where: Base-Base interactions energy: -359.658 where: short stacking energy: -136.486 Base-Backbone interact. energy: -0.423 local terms energy: -135.632470 where: bonds (distance) C4'-P energy: -20.026 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -25.859 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -40.374 Dist. restrs. and SS energy: 6.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -604.182704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.182704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.469270 (E_RNA) where: Base-Base interactions energy: -435.588 where: short stacking energy: -168.159 Base-Backbone interact. energy: -0.001 local terms energy: -168.880281 where: bonds (distance) C4'-P energy: -29.245 bonds (distance) P-C4' energy: -29.791 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -590.823656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.823656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.160176 (E_RNA) where: Base-Base interactions energy: -424.455 where: short stacking energy: -162.101 Base-Backbone interact. energy: -0.001 local terms energy: -166.704558 where: bonds (distance) C4'-P energy: -30.677 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -29.837 flat angles P-C4'-P energy: -24.969 tors. eta vs tors. theta energy: -52.045 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -591.552023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.552023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.843955 (E_RNA) where: Base-Base interactions energy: -423.713 where: short stacking energy: -163.950 Base-Backbone interact. energy: -0.001 local terms energy: -168.129548 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -51.323 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -536.229535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.229535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.605768 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -139.357 Base-Backbone interact. energy: 1.481 local terms energy: -143.040329 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -29.686 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -37.090 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -523.902453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.902453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.738559 (E_RNA) where: Base-Base interactions energy: -388.770 where: short stacking energy: -135.059 Base-Backbone interact. energy: 3.232 local terms energy: -140.200601 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -24.057 flat angles C4'-P-C4' energy: -29.037 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -40.222 Dist. restrs. and SS energy: 1.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -521.101179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.101179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.604681 (E_RNA) where: Base-Base interactions energy: -390.713 where: short stacking energy: -143.660 Base-Backbone interact. energy: 0.642 local terms energy: -135.532872 where: bonds (distance) C4'-P energy: -24.974 bonds (distance) P-C4' energy: -28.055 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -14.381 tors. eta vs tors. theta energy: -39.924 Dist. restrs. and SS energy: 4.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -527.145284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.145284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.727095 (E_RNA) where: Base-Base interactions energy: -399.848 where: short stacking energy: -145.746 Base-Backbone interact. energy: 2.737 local terms energy: -130.615522 where: bonds (distance) C4'-P energy: -19.518 bonds (distance) P-C4' energy: -26.376 flat angles C4'-P-C4' energy: -27.970 flat angles P-C4'-P energy: -20.139 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -508.167067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.167067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.039275 (E_RNA) where: Base-Base interactions energy: -383.594 where: short stacking energy: -144.948 Base-Backbone interact. energy: 0.146 local terms energy: -125.591826 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -25.783 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -13.627 tors. eta vs tors. theta energy: -36.511 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -477.318288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.318288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.350055 (E_RNA) where: Base-Base interactions energy: -365.993 where: short stacking energy: -126.081 Base-Backbone interact. energy: 4.447 local terms energy: -116.804659 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -18.637 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -32.366 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -500.787998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.787998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.761707 (E_RNA) where: Base-Base interactions energy: -368.744 where: short stacking energy: -140.640 Base-Backbone interact. energy: -0.469 local terms energy: -136.089653 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -27.758 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -41.636 Dist. restrs. and SS energy: 3.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.541 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -592.848804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.848804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.112204 (E_RNA) where: Base-Base interactions energy: -432.864 where: short stacking energy: -167.947 Base-Backbone interact. energy: -0.041 local terms energy: -160.206859 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -49.068 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -599.989429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.989429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.461918 (E_RNA) where: Base-Base interactions energy: -436.712 where: short stacking energy: -169.962 Base-Backbone interact. energy: -0.239 local terms energy: -163.511403 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -29.297 flat angles C4'-P-C4' energy: -32.164 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -50.783 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: 3 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -538.409441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.409441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.888813 (E_RNA) where: Base-Base interactions energy: -385.060 where: short stacking energy: -148.742 Base-Backbone interact. energy: -0.230 local terms energy: -157.164474 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -33.408 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -41.183 Dist. restrs. and SS energy: 2.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.566 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -583.707047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.707047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.404329 (E_RNA) where: Base-Base interactions energy: -429.768 where: short stacking energy: -171.266 Base-Backbone interact. energy: -0.000 local terms energy: -154.636533 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -51.292 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -528.416622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.416622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.819043 (E_RNA) where: Base-Base interactions energy: -393.723 where: short stacking energy: -148.277 Base-Backbone interact. energy: -0.985 local terms energy: -138.111224 where: bonds (distance) C4'-P energy: -20.129 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -39.041 Dist. restrs. and SS energy: 4.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -522.989082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.989082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.008898 (E_RNA) where: Base-Base interactions energy: -380.534 where: short stacking energy: -137.673 Base-Backbone interact. energy: -0.696 local terms energy: -142.778975 where: bonds (distance) C4'-P energy: -29.947 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -40.889 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -518.303348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.303348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.964483 (E_RNA) where: Base-Base interactions energy: -394.004 where: short stacking energy: -145.148 Base-Backbone interact. energy: 0.438 local terms energy: -125.398007 where: bonds (distance) C4'-P energy: -18.933 bonds (distance) P-C4' energy: -19.810 flat angles C4'-P-C4' energy: -28.307 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -492.621759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.621759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.111280 (E_RNA) where: Base-Base interactions energy: -363.749 where: short stacking energy: -131.528 Base-Backbone interact. energy: -0.384 local terms energy: -128.977369 where: bonds (distance) C4'-P energy: -15.004 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -19.746 tors. eta vs tors. theta energy: -37.704 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: 10 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -502.223716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.223716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.012023 (E_RNA) where: Base-Base interactions energy: -381.805 where: short stacking energy: -138.228 Base-Backbone interact. energy: -0.516 local terms energy: -123.222328 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -20.607 flat angles C4'-P-C4' energy: -18.804 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -39.804 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.531 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -470.891706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.891706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.256786 (E_RNA) where: Base-Base interactions energy: -364.094 where: short stacking energy: -132.293 Base-Backbone interact. energy: 1.771 local terms energy: -110.933457 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -10.766 flat angles C4'-P-C4' energy: -25.679 flat angles P-C4'-P energy: -18.643 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -596.307901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.307901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.496736 (E_RNA) where: Base-Base interactions energy: -434.704 where: short stacking energy: -166.377 Base-Backbone interact. energy: -0.003 local terms energy: -162.164994 where: bonds (distance) C4'-P energy: -26.226 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -48.776 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -593.597964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.597964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.127517 (E_RNA) where: Base-Base interactions energy: -429.481 where: short stacking energy: -164.754 Base-Backbone interact. energy: -0.009 local terms energy: -164.637068 where: bonds (distance) C4'-P energy: -26.513 bonds (distance) P-C4' energy: -30.581 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -51.996 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -533.088618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.088618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.008625 (E_RNA) where: Base-Base interactions energy: -389.069 where: short stacking energy: -142.770 Base-Backbone interact. energy: 1.994 local terms energy: -149.271892 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -30.516 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 1.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.338 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -584.563395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.563395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.926040 (E_RNA) where: Base-Base interactions energy: -426.849 where: short stacking energy: -160.364 Base-Backbone interact. energy: -0.001 local terms energy: -158.076528 where: bonds (distance) C4'-P energy: -24.921 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -24.145 tors. eta vs tors. theta energy: -49.991 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: 9 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -523.791506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.791506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.146003 (E_RNA) where: Base-Base interactions energy: -380.557 where: short stacking energy: -139.362 Base-Backbone interact. energy: -0.439 local terms energy: -144.149815 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -22.484 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 1.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -517.867289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.867289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.372015 (E_RNA) where: Base-Base interactions energy: -390.234 where: short stacking energy: -146.109 Base-Backbone interact. energy: 2.269 local terms energy: -130.406444 where: bonds (distance) C4'-P energy: -18.661 bonds (distance) P-C4' energy: -21.454 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -38.852 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -516.300405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.300405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.949771 (E_RNA) where: Base-Base interactions energy: -372.931 where: short stacking energy: -139.625 Base-Backbone interact. energy: 0.865 local terms energy: -148.884281 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -25.103 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -23.967 tors. eta vs tors. theta energy: -43.942 Dist. restrs. and SS energy: 4.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -504.849382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.849382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.705315 (E_RNA) where: Base-Base interactions energy: -377.309 where: short stacking energy: -135.240 Base-Backbone interact. energy: 7.571 local terms energy: -138.966784 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -27.783 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 3.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -471.948464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.948464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.437766 (E_RNA) where: Base-Base interactions energy: -352.998 where: short stacking energy: -123.814 Base-Backbone interact. energy: 6.517 local terms energy: -128.957476 where: bonds (distance) C4'-P energy: -20.865 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -28.664 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -33.748 Dist. restrs. and SS energy: 3.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -484.636709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.636709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.562674 (E_RNA) where: Base-Base interactions energy: -363.184 where: short stacking energy: -136.465 Base-Backbone interact. energy: 0.534 local terms energy: -123.912618 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -22.432 flat angles C4'-P-C4' energy: -28.109 flat angles P-C4'-P energy: -15.703 tors. eta vs tors. theta energy: -35.639 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -603.746392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.746392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.897524 (E_RNA) where: Base-Base interactions energy: -430.577 where: short stacking energy: -161.873 Base-Backbone interact. energy: -0.000 local terms energy: -173.606860 where: bonds (distance) C4'-P energy: -29.783 bonds (distance) P-C4' energy: -29.788 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -51.254 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -585.294018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.294018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.722515 (E_RNA) where: Base-Base interactions energy: -428.481 where: short stacking energy: -169.351 Base-Backbone interact. energy: -0.001 local terms energy: -157.240362 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -26.433 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -21.739 tors. eta vs tors. theta energy: -50.404 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -590.510694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.510694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.847218 (E_RNA) where: Base-Base interactions energy: -424.865 where: short stacking energy: -167.019 Base-Backbone interact. energy: -0.052 local terms energy: -165.929585 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -533.588782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.493283 (E_RNA) where: Base-Base interactions energy: -395.896 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.121 local terms energy: -138.476303 where: bonds (distance) C4'-P energy: -32.370 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -29.261 flat angles P-C4'-P energy: -15.521 tors. eta vs tors. theta energy: -35.105 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -543.386381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.386381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.891182 (E_RNA) where: Base-Base interactions energy: -391.211 where: short stacking energy: -143.261 Base-Backbone interact. energy: -0.401 local terms energy: -152.278759 where: bonds (distance) C4'-P energy: -30.967 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -526.617384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.617384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.964286 (E_RNA) where: Base-Base interactions energy: -391.642 where: short stacking energy: -143.412 Base-Backbone interact. energy: 4.480 local terms energy: -141.801641 where: bonds (distance) C4'-P energy: -24.791 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -40.162 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -521.019883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.019883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.375990 (E_RNA) where: Base-Base interactions energy: -392.701 where: short stacking energy: -142.615 Base-Backbone interact. energy: 1.820 local terms energy: -133.495115 where: bonds (distance) C4'-P energy: -20.188 bonds (distance) P-C4' energy: -26.798 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -11.773 tors. eta vs tors. theta energy: -43.533 Dist. restrs. and SS energy: 3.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -515.835649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.835649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.008091 (E_RNA) where: Base-Base interactions energy: -373.427 where: short stacking energy: -142.859 Base-Backbone interact. energy: -1.102 local terms energy: -143.479537 where: bonds (distance) C4'-P energy: -26.603 bonds (distance) P-C4' energy: -21.749 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -40.141 Dist. restrs. and SS energy: 2.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -497.102594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.102594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.152940 (E_RNA) where: Base-Base interactions energy: -367.341 where: short stacking energy: -132.376 Base-Backbone interact. energy: -0.778 local terms energy: -132.034114 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -19.771 flat angles P-C4'-P energy: -21.892 tors. eta vs tors. theta energy: -37.858 Dist. restrs. and SS energy: 3.050 (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: 7 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -467.480680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.480680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.977653 (E_RNA) where: Base-Base interactions energy: -349.028 where: short stacking energy: -119.014 Base-Backbone interact. energy: 0.465 local terms energy: -120.413753 where: bonds (distance) C4'-P energy: -12.414 bonds (distance) P-C4' energy: -21.764 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -37.573 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -599.172241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.172241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.418183 (E_RNA) where: Base-Base interactions energy: -438.137 where: short stacking energy: -165.008 Base-Backbone interact. energy: -0.001 local terms energy: -161.648808 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -33.386 flat angles P-C4'-P energy: -24.335 tors. eta vs tors. theta energy: -52.175 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -594.765257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.765257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.974618 (E_RNA) where: Base-Base interactions energy: -423.894 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.082 local terms energy: -170.998662 where: bonds (distance) C4'-P energy: -29.955 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -27.374 tors. eta vs tors. theta energy: -51.643 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -587.449398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.449398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.572877 (E_RNA) where: Base-Base interactions energy: -434.086 where: short stacking energy: -167.569 Base-Backbone interact. energy: -0.592 local terms energy: -152.895258 where: bonds (distance) C4'-P energy: -25.903 bonds (distance) P-C4' energy: -26.889 flat angles C4'-P-C4' energy: -30.351 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -49.190 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: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -540.066938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.066938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.765831 (E_RNA) where: Base-Base interactions energy: -398.969 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.850 local terms energy: -140.946733 where: bonds (distance) C4'-P energy: -28.401 bonds (distance) P-C4' energy: -19.365 flat angles C4'-P-C4' energy: -29.410 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -41.887 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -524.598783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.598783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.897598 (E_RNA) where: Base-Base interactions energy: -388.436 where: short stacking energy: -143.844 Base-Backbone interact. energy: 1.622 local terms energy: -139.132024 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -25.037 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -19.319 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -512.585472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.585472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.328975 (E_RNA) where: Base-Base interactions energy: -378.965 where: short stacking energy: -145.189 Base-Backbone interact. energy: 0.074 local terms energy: -138.437889 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -23.320 tors. eta vs tors. theta energy: -34.827 Dist. restrs. and SS energy: 4.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -536.089017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.089017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.164435 (E_RNA) where: Base-Base interactions energy: -395.562 where: short stacking energy: -143.014 Base-Backbone interact. energy: -2.781 local terms energy: -140.821195 where: bonds (distance) C4'-P energy: -22.156 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 3.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -503.479735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.479735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.945832 (E_RNA) where: Base-Base interactions energy: -376.807 where: short stacking energy: -137.928 Base-Backbone interact. energy: -0.117 local terms energy: -129.022010 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -22.533 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -18.538 tors. eta vs tors. theta energy: -34.887 Dist. restrs. and SS energy: 2.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -476.528236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.528236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.319399 (E_RNA) where: Base-Base interactions energy: -350.079 where: short stacking energy: -123.060 Base-Backbone interact. energy: -2.055 local terms energy: -130.185300 where: bonds (distance) C4'-P energy: -19.347 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -17.399 tors. eta vs tors. theta energy: -35.650 Dist. restrs. and SS energy: 5.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -468.484923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.484923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.368579 (E_RNA) where: Base-Base interactions energy: -366.084 where: short stacking energy: -125.767 Base-Backbone interact. energy: 0.831 local terms energy: -104.116396 where: bonds (distance) C4'-P energy: -25.099 bonds (distance) P-C4' energy: -12.105 flat angles C4'-P-C4' energy: -21.813 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -30.663 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -601.105511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.105511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.444314 (E_RNA) where: Base-Base interactions energy: -426.061 where: short stacking energy: -173.484 Base-Backbone interact. energy: -0.001 local terms energy: -175.382302 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -35.642 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -50.807 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: 1 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -592.337502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.337502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.492081 (E_RNA) where: Base-Base interactions energy: -435.011 where: short stacking energy: -167.201 Base-Backbone interact. energy: -0.001 local terms energy: -158.977628 where: bonds (distance) C4'-P energy: -26.047 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -31.453 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -52.436 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.498 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -588.094459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.094459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.571053 (E_RNA) where: Base-Base interactions energy: -426.672 where: short stacking energy: -162.852 Base-Backbone interact. energy: -0.000 local terms energy: -161.898632 where: bonds (distance) C4'-P energy: -24.767 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -33.925 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -52.345 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -543.885042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.885042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.111830 (E_RNA) where: Base-Base interactions energy: -409.259 where: short stacking energy: -150.529 Base-Backbone interact. energy: -0.035 local terms energy: -134.817831 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -28.787 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -36.337 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: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -536.876266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.876266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.192183 (E_RNA) where: Base-Base interactions energy: -392.103 where: short stacking energy: -144.018 Base-Backbone interact. energy: 0.687 local terms energy: -148.776346 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -28.167 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 3.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -522.341144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.341144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.274132 (E_RNA) where: Base-Base interactions energy: -391.155 where: short stacking energy: -141.998 Base-Backbone interact. energy: 1.910 local terms energy: -137.029470 where: bonds (distance) C4'-P energy: -28.449 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 3.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -505.658154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.658154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.351576 (E_RNA) where: Base-Base interactions energy: -374.622 where: short stacking energy: -133.235 Base-Backbone interact. energy: 0.728 local terms energy: -135.456967 where: bonds (distance) C4'-P energy: -16.788 bonds (distance) P-C4' energy: -29.586 flat angles C4'-P-C4' energy: -26.061 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -40.047 Dist. restrs. and SS energy: 3.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -498.607430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.607430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.059428 (E_RNA) where: Base-Base interactions energy: -371.124 where: short stacking energy: -135.952 Base-Backbone interact. energy: -0.441 local terms energy: -134.493549 where: bonds (distance) C4'-P energy: -23.195 bonds (distance) P-C4' energy: -19.672 flat angles C4'-P-C4' energy: -32.003 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 7.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -488.029335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.029335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.863559 (E_RNA) where: Base-Base interactions energy: -367.180 where: short stacking energy: -134.852 Base-Backbone interact. energy: -0.801 local terms energy: -123.882850 where: bonds (distance) C4'-P energy: -21.421 bonds (distance) P-C4' energy: -20.550 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -35.757 Dist. restrs. and SS energy: 3.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -487.963972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.963972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.110996 (E_RNA) where: Base-Base interactions energy: -360.555 where: short stacking energy: -135.048 Base-Backbone interact. energy: 6.114 local terms energy: -140.669361 where: bonds (distance) C4'-P energy: -28.139 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 7.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -600.057660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.057660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.279979 (E_RNA) where: Base-Base interactions energy: -431.982 where: short stacking energy: -164.525 Base-Backbone interact. energy: -0.000 local terms energy: -168.297747 where: bonds (distance) C4'-P energy: -25.803 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -35.578 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -591.734945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.734945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.461905 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -158.399 Base-Backbone interact. energy: -0.004 local terms energy: -168.935755 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -35.091 flat angles C4'-P-C4' energy: -32.856 flat angles P-C4'-P energy: -25.221 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.718 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -591.710034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.710034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.040829 (E_RNA) where: Base-Base interactions energy: -429.419 where: short stacking energy: -166.140 Base-Backbone interact. energy: -0.156 local terms energy: -162.465851 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -26.359 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -50.849 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: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -535.074102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.074102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.695371 (E_RNA) where: Base-Base interactions energy: -398.355 where: short stacking energy: -144.610 Base-Backbone interact. energy: 0.175 local terms energy: -141.514601 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -38.792 Dist. restrs. and SS energy: 4.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -531.788023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.788023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.164874 (E_RNA) where: Base-Base interactions energy: -392.048 where: short stacking energy: -145.670 Base-Backbone interact. energy: -0.114 local terms energy: -140.002929 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -28.782 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -39.918 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: 5 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -513.306986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.306986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.708017 (E_RNA) where: Base-Base interactions energy: -382.106 where: short stacking energy: -138.777 Base-Backbone interact. energy: -0.720 local terms energy: -130.882149 where: bonds (distance) C4'-P energy: -20.011 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -21.068 tors. eta vs tors. theta energy: -37.045 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: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -519.164634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.164634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361572 (E_RNA) where: Base-Base interactions energy: -385.776 where: short stacking energy: -140.268 Base-Backbone interact. energy: 3.197 local terms energy: -137.782679 where: bonds (distance) C4'-P energy: -21.889 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -31.494 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -499.697940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.697940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.984179 (E_RNA) where: Base-Base interactions energy: -373.738 where: short stacking energy: -132.282 Base-Backbone interact. energy: 0.597 local terms energy: -130.842742 where: bonds (distance) C4'-P energy: -28.763 bonds (distance) P-C4' energy: -23.840 flat angles C4'-P-C4' energy: -24.579 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -38.440 Dist. restrs. and SS energy: 4.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -496.745510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.745510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.620159 (E_RNA) where: Base-Base interactions energy: -374.370 where: short stacking energy: -136.644 Base-Backbone interact. energy: 0.765 local terms energy: -125.628523 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -17.521 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -19.103 tors. eta vs tors. theta energy: -40.349 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.614 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -481.445371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.445371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.758824 (E_RNA) where: Base-Base interactions energy: -353.196 where: short stacking energy: -127.550 Base-Backbone interact. energy: -0.673 local terms energy: -130.889578 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -27.215 flat angles P-C4'-P energy: -18.074 tors. eta vs tors. theta energy: -38.180 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -596.875514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.875514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.089520 (E_RNA) where: Base-Base interactions energy: -432.335 where: short stacking energy: -165.063 Base-Backbone interact. energy: -0.043 local terms energy: -164.710946 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -32.391 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -20.737 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -596.414316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.414316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.644717 (E_RNA) where: Base-Base interactions energy: -430.943 where: short stacking energy: -164.613 Base-Backbone interact. energy: -0.002 local terms energy: -165.699779 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -35.899 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -587.617632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.617632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.641635 (E_RNA) where: Base-Base interactions energy: -424.183 where: short stacking energy: -167.016 Base-Backbone interact. energy: -0.003 local terms energy: -163.456238 where: bonds (distance) C4'-P energy: -32.317 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -32.535 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -49.649 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: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -538.515010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.515010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.312120 (E_RNA) where: Base-Base interactions energy: -397.297 where: short stacking energy: -147.094 Base-Backbone interact. energy: 0.015 local terms energy: -144.030148 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -29.930 flat angles C4'-P-C4' energy: -30.763 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -40.463 Dist. restrs. and SS energy: 2.797 (S_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: 158 Temperature: 1.100000 Total energy: -530.319419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.319419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.335673 (E_RNA) where: Base-Base interactions energy: -391.890 where: short stacking energy: -145.582 Base-Backbone interact. energy: -0.055 local terms energy: -139.390041 where: bonds (distance) C4'-P energy: -23.140 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -20.237 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -514.525547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.525547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.043914 (E_RNA) where: Base-Base interactions energy: -385.008 where: short stacking energy: -144.557 Base-Backbone interact. energy: -0.716 local terms energy: -130.319999 where: bonds (distance) C4'-P energy: -16.754 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -17.478 tors. eta vs tors. theta energy: -37.751 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -507.454861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.454861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.525251 (E_RNA) where: Base-Base interactions energy: -382.589 where: short stacking energy: -142.650 Base-Backbone interact. energy: -0.647 local terms energy: -126.289192 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -22.186 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -18.565 tors. eta vs tors. theta energy: -39.700 Dist. restrs. and SS energy: 2.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -513.511071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.511071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.126774 (E_RNA) where: Base-Base interactions energy: -382.438 where: short stacking energy: -144.475 Base-Backbone interact. energy: -0.582 local terms energy: -133.755096 where: bonds (distance) C4'-P energy: -22.060 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -15.853 tors. eta vs tors. theta energy: -43.246 Dist. restrs. and SS energy: 2.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.649 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -489.748346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.748346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.907804 (E_RNA) where: Base-Base interactions energy: -367.687 where: short stacking energy: -130.349 Base-Backbone interact. energy: -0.941 local terms energy: -123.280140 where: bonds (distance) C4'-P energy: -22.074 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -36.648 Dist. restrs. and SS energy: 2.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -482.827255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.827255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.119774 (E_RNA) where: Base-Base interactions energy: -354.476 where: short stacking energy: -130.239 Base-Backbone interact. energy: -0.032 local terms energy: -131.449035 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -18.767 tors. eta vs tors. theta energy: -37.466 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -605.874105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.874105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.271357 (E_RNA) where: Base-Base interactions energy: -436.112 where: short stacking energy: -171.599 Base-Backbone interact. energy: -0.001 local terms energy: -170.158581 where: bonds (distance) C4'-P energy: -29.045 bonds (distance) P-C4' energy: -29.086 flat angles C4'-P-C4' energy: -34.077 flat angles P-C4'-P energy: -26.734 tors. eta vs tors. theta energy: -51.216 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -598.487259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.487259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.702721 (E_RNA) where: Base-Base interactions energy: -444.655 where: short stacking energy: -174.087 Base-Backbone interact. energy: -0.127 local terms energy: -153.921224 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -27.105 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -51.782 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: 4 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -586.940354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.940354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.123556 (E_RNA) where: Base-Base interactions energy: -429.096 where: short stacking energy: -161.536 Base-Backbone interact. energy: -0.001 local terms energy: -158.026458 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -31.782 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -48.610 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: 4, replica: 9 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -530.613437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.613437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.086671 (E_RNA) where: Base-Base interactions energy: -380.993 where: short stacking energy: -133.659 Base-Backbone interact. energy: -0.515 local terms energy: -149.578547 where: bonds (distance) C4'-P energy: -24.789 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -39.499 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: 5, replica: 2 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -522.864693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.864693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.445879 (E_RNA) where: Base-Base interactions energy: -387.433 where: short stacking energy: -143.496 Base-Backbone interact. energy: 1.146 local terms energy: -137.159292 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -21.227 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -41.168 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: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -522.563154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.563154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.061934 (E_RNA) where: Base-Base interactions energy: -380.954 where: short stacking energy: -134.902 Base-Backbone interact. energy: -0.391 local terms energy: -142.717425 where: bonds (distance) C4'-P energy: -21.248 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -33.114 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -37.171 Dist. restrs. and SS energy: 1.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -519.249060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.249060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.399549 (E_RNA) where: Base-Base interactions energy: -383.586 where: short stacking energy: -144.195 Base-Backbone interact. energy: -0.656 local terms energy: -137.157603 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -23.677 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -38.261 Dist. restrs. and SS energy: 2.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -515.464009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.464009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.865796 (E_RNA) where: Base-Base interactions energy: -387.202 where: short stacking energy: -148.367 Base-Backbone interact. energy: -0.520 local terms energy: -134.725866 where: bonds (distance) C4'-P energy: -20.629 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -41.508 Dist. restrs. and SS energy: 6.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.582 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -501.351513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.351513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.266880 (E_RNA) where: Base-Base interactions energy: -374.813 where: short stacking energy: -133.141 Base-Backbone interact. energy: -0.666 local terms energy: -126.787696 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -23.679 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -478.829604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.829604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.257971 (E_RNA) where: Base-Base interactions energy: -358.514 where: short stacking energy: -123.220 Base-Backbone interact. energy: -0.456 local terms energy: -122.288006 where: bonds (distance) C4'-P energy: -17.265 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -22.837 flat angles P-C4'-P energy: -15.663 tors. eta vs tors. theta energy: -37.951 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -604.894470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.894470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.964238 (E_RNA) where: Base-Base interactions energy: -445.714 where: short stacking energy: -169.318 Base-Backbone interact. energy: -0.002 local terms energy: -159.247805 where: bonds (distance) C4'-P energy: -24.062 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -49.293 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: 1 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -592.962681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.962681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.017256 (E_RNA) where: Base-Base interactions energy: -427.995 where: short stacking energy: -168.980 Base-Backbone interact. energy: -0.005 local terms energy: -165.017683 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -29.043 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -50.918 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: 4 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -586.834601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.834601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.328075 (E_RNA) where: Base-Base interactions energy: -427.483 where: short stacking energy: -163.745 Base-Backbone interact. energy: -0.000 local terms energy: -159.844278 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -29.895 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -51.260 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -529.701308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.701308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.641515 (E_RNA) where: Base-Base interactions energy: -384.250 where: short stacking energy: -139.090 Base-Backbone interact. energy: -0.767 local terms energy: -145.625371 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -21.516 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -22.178 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -529.915885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.915885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.494991 (E_RNA) where: Base-Base interactions energy: -399.261 where: short stacking energy: -149.093 Base-Backbone interact. energy: 0.002 local terms energy: -131.236249 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -20.523 tors. eta vs tors. theta energy: -39.064 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -508.985508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.985508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.373490 (E_RNA) where: Base-Base interactions energy: -380.513 where: short stacking energy: -138.817 Base-Backbone interact. energy: 1.360 local terms energy: -132.220859 where: bonds (distance) C4'-P energy: -18.945 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -27.642 flat angles P-C4'-P energy: -19.240 tors. eta vs tors. theta energy: -38.597 Dist. restrs. and SS energy: 2.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -524.951701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.951701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.699755 (E_RNA) where: Base-Base interactions energy: -384.003 where: short stacking energy: -132.947 Base-Backbone interact. energy: -0.408 local terms energy: -141.392447 where: bonds (distance) C4'-P energy: -25.352 bonds (distance) P-C4' energy: -27.345 flat angles C4'-P-C4' energy: -21.821 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -501.519356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.519356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.190324 (E_RNA) where: Base-Base interactions energy: -374.365 where: short stacking energy: -132.650 Base-Backbone interact. energy: -0.408 local terms energy: -131.416882 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -19.284 flat angles C4'-P-C4' energy: -30.812 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -38.446 Dist. restrs. and SS energy: 4.671 (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: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -493.738343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.738343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.352175 (E_RNA) where: Base-Base interactions energy: -362.091 where: short stacking energy: -133.530 Base-Backbone interact. energy: 0.740 local terms energy: -133.001059 where: bonds (distance) C4'-P energy: -22.143 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -17.177 tors. eta vs tors. theta energy: -37.639 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -481.474550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.474550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.596346 (E_RNA) where: Base-Base interactions energy: -362.879 where: short stacking energy: -130.010 Base-Backbone interact. energy: -0.401 local terms energy: -119.316515 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -19.193 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -19.139 tors. eta vs tors. theta energy: -37.207 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -601.444431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.444431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.512651 (E_RNA) where: Base-Base interactions energy: -444.532 where: short stacking energy: -175.362 Base-Backbone interact. energy: -0.124 local terms energy: -156.856911 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -51.383 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: 1 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -587.799745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.799745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.181927 (E_RNA) where: Base-Base interactions energy: -436.117 where: short stacking energy: -167.737 Base-Backbone interact. energy: -0.005 local terms energy: -152.060362 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -16.079 flat angles C4'-P-C4' energy: -32.961 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -591.633656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.633656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831421 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -164.225 Base-Backbone interact. energy: -0.156 local terms energy: -162.655952 where: bonds (distance) C4'-P energy: -26.430 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -34.937 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -53.460 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: 3 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -538.956747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.956747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.201298 (E_RNA) where: Base-Base interactions energy: -398.147 where: short stacking energy: -140.199 Base-Backbone interact. energy: -0.248 local terms energy: -142.805855 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -28.076 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -36.243 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -533.698086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.698086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.559689 (E_RNA) where: Base-Base interactions energy: -392.739 where: short stacking energy: -144.513 Base-Backbone interact. energy: -1.036 local terms energy: -140.784084 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -20.424 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -40.052 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -534.155458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.155458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.612494 (E_RNA) where: Base-Base interactions energy: -399.879 where: short stacking energy: -145.447 Base-Backbone interact. energy: -0.456 local terms energy: -139.219136 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -21.998 flat angles C4'-P-C4' energy: -28.370 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -45.251 Dist. restrs. and SS energy: 4.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.941 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -513.710769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.710769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.332002 (E_RNA) where: Base-Base interactions energy: -377.125 where: short stacking energy: -147.333 Base-Backbone interact. energy: 4.235 local terms energy: -142.442142 where: bonds (distance) C4'-P energy: -21.346 bonds (distance) P-C4' energy: -24.613 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -38.708 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -509.001867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.001867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.283706 (E_RNA) where: Base-Base interactions energy: -366.908 where: short stacking energy: -135.492 Base-Backbone interact. energy: -0.541 local terms energy: -142.834701 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -29.642 flat angles C4'-P-C4' energy: -29.965 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -477.767656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.767656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.969670 (E_RNA) where: Base-Base interactions energy: -370.750 where: short stacking energy: -137.857 Base-Backbone interact. energy: 4.517 local terms energy: -111.736237 where: bonds (distance) C4'-P energy: -15.355 bonds (distance) P-C4' energy: -16.090 flat angles C4'-P-C4' energy: -29.014 flat angles P-C4'-P energy: -15.496 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -491.286560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.286560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.964834 (E_RNA) where: Base-Base interactions energy: -359.987 where: short stacking energy: -126.659 Base-Backbone interact. energy: 4.693 local terms energy: -136.670571 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -24.572 flat angles C4'-P-C4' energy: -24.601 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -43.012 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: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -600.244077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.244077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.419202 (E_RNA) where: Base-Base interactions energy: -433.008 where: short stacking energy: -167.779 Base-Backbone interact. energy: -0.005 local terms energy: -167.405802 where: bonds (distance) C4'-P energy: -28.151 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -585.780455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.780455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.852900 (E_RNA) where: Base-Base interactions energy: -439.508 where: short stacking energy: -168.034 Base-Backbone interact. energy: -0.001 local terms energy: -147.378188 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -24.271 flat angles C4'-P-C4' energy: -29.457 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -48.863 Dist. restrs. and SS energy: 0.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.034 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -590.676202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.676202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.831658 (E_RNA) where: Base-Base interactions energy: -431.279 where: short stacking energy: -166.151 Base-Backbone interact. energy: -0.588 local terms energy: -158.964891 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -48.948 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: 3 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -530.682956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.682956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.322663 (E_RNA) where: Base-Base interactions energy: -391.757 where: short stacking energy: -143.018 Base-Backbone interact. energy: -0.837 local terms energy: -141.728487 where: bonds (distance) C4'-P energy: -23.266 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -31.787 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -38.965 Dist. restrs. and SS energy: 3.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -534.562699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.562699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.106867 (E_RNA) where: Base-Base interactions energy: -393.679 where: short stacking energy: -147.154 Base-Backbone interact. energy: 0.511 local terms energy: -143.939465 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -26.262 flat angles C4'-P-C4' energy: -32.105 flat angles P-C4'-P energy: -19.228 tors. eta vs tors. theta energy: -39.729 Dist. restrs. and SS energy: 2.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -530.766808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.766808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.574649 (E_RNA) where: Base-Base interactions energy: -397.615 where: short stacking energy: -148.405 Base-Backbone interact. energy: -0.341 local terms energy: -136.619063 where: bonds (distance) C4'-P energy: -14.529 bonds (distance) P-C4' energy: -28.906 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -25.684 tors. eta vs tors. theta energy: -41.990 Dist. restrs. and SS energy: 3.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -518.013137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.013137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.597437 (E_RNA) where: Base-Base interactions energy: -381.870 where: short stacking energy: -143.362 Base-Backbone interact. energy: 8.417 local terms energy: -145.144557 where: bonds (distance) C4'-P energy: -23.611 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -500.021745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.021745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.320843 (E_RNA) where: Base-Base interactions energy: -380.572 where: short stacking energy: -138.227 Base-Backbone interact. energy: 2.760 local terms energy: -124.508237 where: bonds (distance) C4'-P energy: -16.165 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -15.583 tors. eta vs tors. theta energy: -41.228 Dist. restrs. and SS energy: 2.299 (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: 8 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -502.031017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.031017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.561515 (E_RNA) where: Base-Base interactions energy: -371.397 where: short stacking energy: -139.508 Base-Backbone interact. energy: 0.291 local terms energy: -135.455303 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -41.922 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -467.463620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.463620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.828044 (E_RNA) where: Base-Base interactions energy: -358.064 where: short stacking energy: -137.633 Base-Backbone interact. energy: 4.674 local terms energy: -118.438235 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -12.787 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -16.153 tors. eta vs tors. theta energy: -38.839 Dist. restrs. and SS energy: 4.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -591.552830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.552830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.577636 (E_RNA) where: Base-Base interactions energy: -428.130 where: short stacking energy: -165.300 Base-Backbone interact. energy: -0.000 local terms energy: -163.446978 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -34.507 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -48.555 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -581.674096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.674096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.987060 (E_RNA) where: Base-Base interactions energy: -417.905 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.001 local terms energy: -164.081622 where: bonds (distance) C4'-P energy: -31.122 bonds (distance) P-C4' energy: -30.145 flat angles C4'-P-C4' energy: -33.013 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -48.249 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: 163 Temperature: 1.000000 Total energy: -586.175016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.175016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.348014 (E_RNA) where: Base-Base interactions energy: -419.827 where: short stacking energy: -159.120 Base-Backbone interact. energy: -0.001 local terms energy: -166.520123 where: bonds (distance) C4'-P energy: -30.715 bonds (distance) P-C4' energy: -28.434 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -24.597 tors. eta vs tors. theta energy: -50.681 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: 9 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -538.983169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.983169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.035516 (E_RNA) where: Base-Base interactions energy: -406.824 where: short stacking energy: -147.234 Base-Backbone interact. energy: -0.442 local terms energy: -132.769440 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -21.800 flat angles C4'-P-C4' energy: -26.449 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -38.652 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -529.845235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.845235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.950683 (E_RNA) where: Base-Base interactions energy: -393.988 where: short stacking energy: -145.105 Base-Backbone interact. energy: -0.808 local terms energy: -137.154435 where: bonds (distance) C4'-P energy: -24.618 bonds (distance) P-C4' energy: -25.229 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -518.611247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.611247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.078955 (E_RNA) where: Base-Base interactions energy: -388.994 where: short stacking energy: -138.176 Base-Backbone interact. energy: 0.460 local terms energy: -130.544973 where: bonds (distance) C4'-P energy: -13.712 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -28.553 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -37.611 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: 7, replica: 10 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -532.502575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.502575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.664170 (E_RNA) where: Base-Base interactions energy: -390.064 where: short stacking energy: -143.976 Base-Backbone interact. energy: -1.449 local terms energy: -145.151530 where: bonds (distance) C4'-P energy: -25.828 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -43.413 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -507.424857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.424857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.263705 (E_RNA) where: Base-Base interactions energy: -380.389 where: short stacking energy: -136.205 Base-Backbone interact. energy: 1.697 local terms energy: -130.571431 where: bonds (distance) C4'-P energy: -23.679 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -23.499 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 1.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -499.562970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.562970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.819174 (E_RNA) where: Base-Base interactions energy: -370.773 where: short stacking energy: -135.308 Base-Backbone interact. energy: -0.279 local terms energy: -130.767493 where: bonds (distance) C4'-P energy: -23.458 bonds (distance) P-C4' energy: -19.872 flat angles C4'-P-C4' energy: -28.377 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.898 Dist. restrs. and SS energy: 2.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -476.780861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.780861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.882426 (E_RNA) where: Base-Base interactions energy: -362.636 where: short stacking energy: -134.188 Base-Backbone interact. energy: -0.485 local terms energy: -116.761418 where: bonds (distance) C4'-P energy: -18.412 bonds (distance) P-C4' energy: -15.904 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -37.817 Dist. restrs. and SS energy: 3.102 (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: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -599.850029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.850029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.928912 (E_RNA) where: Base-Base interactions energy: -429.928 where: short stacking energy: -164.244 Base-Backbone interact. energy: -0.280 local terms energy: -169.721061 where: bonds (distance) C4'-P energy: -30.393 bonds (distance) P-C4' energy: -30.643 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -27.976 tors. eta vs tors. theta energy: -49.815 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: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -595.211851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.211851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.473560 (E_RNA) where: Base-Base interactions energy: -431.852 where: short stacking energy: -169.315 Base-Backbone interact. energy: -0.052 local terms energy: -163.569892 where: bonds (distance) C4'-P energy: -26.364 bonds (distance) P-C4' energy: -31.329 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -48.651 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -591.014999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.014999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.178213 (E_RNA) where: Base-Base interactions energy: -426.490 where: short stacking energy: -161.038 Base-Backbone interact. energy: -0.001 local terms energy: -164.687690 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -51.180 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: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -530.000460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.000460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879874 (E_RNA) where: Base-Base interactions energy: -386.257 where: short stacking energy: -143.747 Base-Backbone interact. energy: -1.333 local terms energy: -147.289516 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -33.166 flat angles P-C4'-P energy: -26.168 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 4.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -530.985439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.985439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.452565 (E_RNA) where: Base-Base interactions energy: -400.298 where: short stacking energy: -147.611 Base-Backbone interact. energy: 2.335 local terms energy: -133.488976 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: -40.437 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -509.903252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.903252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.665814 (E_RNA) where: Base-Base interactions energy: -377.858 where: short stacking energy: -142.150 Base-Backbone interact. energy: 1.363 local terms energy: -134.170405 where: bonds (distance) C4'-P energy: -24.776 bonds (distance) P-C4' energy: -22.833 flat angles C4'-P-C4' energy: -26.047 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -36.019 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -515.228826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.228826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.201514 (E_RNA) where: Base-Base interactions energy: -382.485 where: short stacking energy: -141.546 Base-Backbone interact. energy: 0.544 local terms energy: -134.260542 where: bonds (distance) C4'-P energy: -26.669 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -508.251785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.251785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.291830 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -140.341 Base-Backbone interact. energy: -0.653 local terms energy: -139.027339 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -25.028 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -36.558 Dist. restrs. and SS energy: 10.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -484.847663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.847663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.520515 (E_RNA) where: Base-Base interactions energy: -355.796 where: short stacking energy: -126.327 Base-Backbone interact. energy: 1.403 local terms energy: -132.128400 where: bonds (distance) C4'-P energy: -29.497 bonds (distance) P-C4' energy: -18.166 flat angles C4'-P-C4' energy: -24.108 flat angles P-C4'-P energy: -23.919 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -485.324478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.324478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.254172 (E_RNA) where: Base-Base interactions energy: -356.326 where: short stacking energy: -129.755 Base-Backbone interact. energy: -0.653 local terms energy: -132.275127 where: bonds (distance) C4'-P energy: -21.870 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -25.688 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 3.930 (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: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -597.893627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.893627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.154297 (E_RNA) where: Base-Base interactions energy: -430.491 where: short stacking energy: -169.323 Base-Backbone interact. energy: -0.016 local terms energy: -167.647637 where: bonds (distance) C4'-P energy: -27.498 bonds (distance) P-C4' energy: -32.684 flat angles C4'-P-C4' energy: -31.982 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.685 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: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -595.097357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.097357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.178394 (E_RNA) where: Base-Base interactions energy: -431.141 where: short stacking energy: -165.190 Base-Backbone interact. energy: -0.001 local terms energy: -164.036900 where: bonds (distance) C4'-P energy: -29.254 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -25.457 tors. eta vs tors. theta energy: -48.904 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -579.479587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.479587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.878802 (E_RNA) where: Base-Base interactions energy: -435.170 where: short stacking energy: -167.878 Base-Backbone interact. energy: -0.009 local terms energy: -147.203521 where: bonds (distance) C4'-P energy: -21.737 bonds (distance) P-C4' energy: -22.800 flat angles C4'-P-C4' energy: -30.613 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -538.708313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.708313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.830296 (E_RNA) where: Base-Base interactions energy: -406.333 where: short stacking energy: -151.054 Base-Backbone interact. energy: -1.186 local terms energy: -133.311258 where: bonds (distance) C4'-P energy: -18.098 bonds (distance) P-C4' energy: -25.232 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -42.160 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: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -535.618111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.618111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.200877 (E_RNA) where: Base-Base interactions energy: -388.291 where: short stacking energy: -134.818 Base-Backbone interact. energy: 3.910 local terms energy: -151.819937 where: bonds (distance) C4'-P energy: -24.632 bonds (distance) P-C4' energy: -31.205 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -38.434 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -525.628663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.628663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.616196 (E_RNA) where: Base-Base interactions energy: -387.247 where: short stacking energy: -144.018 Base-Backbone interact. energy: 0.244 local terms energy: -141.613365 where: bonds (distance) C4'-P energy: -28.441 bonds (distance) P-C4' energy: -21.982 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -37.929 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -515.487987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.487987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.960819 (E_RNA) where: Base-Base interactions energy: -380.668 where: short stacking energy: -140.151 Base-Backbone interact. energy: -0.047 local terms energy: -135.246071 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -20.144 flat angles C4'-P-C4' energy: -29.542 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -503.572397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.572397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.690329 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -138.985 Base-Backbone interact. energy: -0.370 local terms energy: -117.614944 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -20.019 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -35.426 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -498.674006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.674006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.928979 (E_RNA) where: Base-Base interactions energy: -366.627 where: short stacking energy: -135.912 Base-Backbone interact. energy: -0.525 local terms energy: -132.776967 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -28.196 flat angles C4'-P-C4' energy: -19.422 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -39.307 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: 7 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -480.558251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.558251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.920911 (E_RNA) where: Base-Base interactions energy: -356.582 where: short stacking energy: -133.808 Base-Backbone interact. energy: -0.436 local terms energy: -127.903109 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -15.018 tors. eta vs tors. theta energy: -35.026 Dist. restrs. and SS energy: 4.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -601.405075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.405075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.750120 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.002 local terms energy: -167.134993 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -32.926 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -50.656 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: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -593.343598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.343598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.798468 (E_RNA) where: Base-Base interactions energy: -425.581 where: short stacking energy: -167.168 Base-Backbone interact. energy: -0.001 local terms energy: -168.216390 where: bonds (distance) C4'-P energy: -26.608 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -29.054 tors. eta vs tors. theta energy: -50.551 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -580.409908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.409908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.653110 (E_RNA) where: Base-Base interactions energy: -427.223 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.004 local terms energy: -154.179486 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -27.008 flat angles C4'-P-C4' energy: -26.443 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -539.854149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.854149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.774467 (E_RNA) where: Base-Base interactions energy: -398.321 where: short stacking energy: -151.015 Base-Backbone interact. energy: -0.022 local terms energy: -142.446778 where: bonds (distance) C4'-P energy: -27.556 bonds (distance) P-C4' energy: -24.141 flat angles C4'-P-C4' energy: -30.017 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -39.937 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.016 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -544.919982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.919982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.758411 (E_RNA) where: Base-Base interactions energy: -401.309 where: short stacking energy: -143.608 Base-Backbone interact. energy: -0.097 local terms energy: -144.352300 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -28.072 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -39.452 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -525.623778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.623778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.507019 (E_RNA) where: Base-Base interactions energy: -395.282 where: short stacking energy: -146.281 Base-Backbone interact. energy: 0.117 local terms energy: -133.342067 where: bonds (distance) C4'-P energy: -29.477 bonds (distance) P-C4' energy: -26.412 flat angles C4'-P-C4' energy: -17.413 flat angles P-C4'-P energy: -23.434 tors. eta vs tors. theta energy: -36.606 Dist. restrs. and SS energy: 2.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -526.459182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.459182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.034528 (E_RNA) where: Base-Base interactions energy: -385.967 where: short stacking energy: -144.248 Base-Backbone interact. energy: 0.683 local terms energy: -141.750188 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -29.449 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -38.789 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: 8, replica: 8 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -492.959074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.959074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.622378 (E_RNA) where: Base-Base interactions energy: -370.118 where: short stacking energy: -128.060 Base-Backbone interact. energy: -1.411 local terms energy: -125.092768 where: bonds (distance) C4'-P energy: -25.832 bonds (distance) P-C4' energy: -18.500 flat angles C4'-P-C4' energy: -24.214 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -38.189 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -485.493616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.493616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.182784 (E_RNA) where: Base-Base interactions energy: -363.698 where: short stacking energy: -133.503 Base-Backbone interact. energy: -0.254 local terms energy: -122.849591 where: bonds (distance) C4'-P energy: -18.286 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -41.983 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.619 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -481.446831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.446831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.287434 (E_RNA) where: Base-Base interactions energy: -357.828 where: short stacking energy: -130.279 Base-Backbone interact. energy: 0.022 local terms energy: -129.287381 where: bonds (distance) C4'-P energy: -27.252 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -35.720 Dist. restrs. and SS energy: 3.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.806 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -601.937980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.937980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.244716 (E_RNA) where: Base-Base interactions energy: -437.203 where: short stacking energy: -172.215 Base-Backbone interact. energy: -0.002 local terms energy: -165.039765 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -25.172 tors. eta vs tors. theta energy: -50.396 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: 4 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -593.201971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.201971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.404898 (E_RNA) where: Base-Base interactions energy: -440.436 where: short stacking energy: -170.323 Base-Backbone interact. energy: -0.041 local terms energy: -153.287772 where: bonds (distance) C4'-P energy: -21.062 bonds (distance) P-C4' energy: -23.370 flat angles C4'-P-C4' energy: -33.976 flat angles P-C4'-P energy: -24.110 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -592.079971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.079971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.476037 (E_RNA) where: Base-Base interactions energy: -438.494 where: short stacking energy: -167.549 Base-Backbone interact. energy: -0.014 local terms energy: -153.967755 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -24.762 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -50.734 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -534.695543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.695543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.303179 (E_RNA) where: Base-Base interactions energy: -397.766 where: short stacking energy: -147.353 Base-Backbone interact. energy: -0.348 local terms energy: -137.188923 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -30.442 flat angles P-C4'-P energy: -17.450 tors. eta vs tors. theta energy: -43.635 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -530.478953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.478953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.379818 (E_RNA) where: Base-Base interactions energy: -388.151 where: short stacking energy: -137.775 Base-Backbone interact. energy: 3.171 local terms energy: -148.400098 where: bonds (distance) C4'-P energy: -25.160 bonds (distance) P-C4' energy: -34.416 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -41.052 Dist. restrs. and SS energy: 2.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -518.436593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.436593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.153704 (E_RNA) where: Base-Base interactions energy: -385.938 where: short stacking energy: -135.519 Base-Backbone interact. energy: 1.927 local terms energy: -136.142820 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -31.180 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -38.818 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -506.015141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.015141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.572731 (E_RNA) where: Base-Base interactions energy: -377.332 where: short stacking energy: -141.478 Base-Backbone interact. energy: 2.572 local terms energy: -131.812487 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -20.308 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -37.450 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -511.918103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.918103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.593209 (E_RNA) where: Base-Base interactions energy: -394.275 where: short stacking energy: -143.874 Base-Backbone interact. energy: 0.451 local terms energy: -121.769195 where: bonds (distance) C4'-P energy: -19.728 bonds (distance) P-C4' energy: -14.367 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -23.465 tors. eta vs tors. theta energy: -36.126 Dist. restrs. and SS energy: 3.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -482.834812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.834812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.563000 (E_RNA) where: Base-Base interactions energy: -361.903 where: short stacking energy: -135.157 Base-Backbone interact. energy: -0.159 local terms energy: -126.821134 where: bonds (distance) C4'-P energy: -15.865 bonds (distance) P-C4' energy: -26.472 flat angles C4'-P-C4' energy: -23.210 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -41.135 Dist. restrs. and SS energy: 5.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.320 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -491.363904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.363904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.486430 (E_RNA) where: Base-Base interactions energy: -365.748 where: short stacking energy: -134.971 Base-Backbone interact. energy: 1.818 local terms energy: -131.556847 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -23.784 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 4.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -601.177407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.177407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.551798 (E_RNA) where: Base-Base interactions energy: -431.849 where: short stacking energy: -161.124 Base-Backbone interact. energy: -0.002 local terms energy: -169.700771 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -34.201 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: -52.161 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -587.818304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.818304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.107221 (E_RNA) where: Base-Base interactions energy: -426.581 where: short stacking energy: -163.912 Base-Backbone interact. energy: -0.323 local terms energy: -162.912069 where: bonds (distance) C4'-P energy: -26.705 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -48.962 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.709 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -593.166418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.166418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.293827 (E_RNA) where: Base-Base interactions energy: -429.354 where: short stacking energy: -161.150 Base-Backbone interact. energy: -0.002 local terms energy: -163.937912 where: bonds (distance) C4'-P energy: -22.955 bonds (distance) P-C4' energy: -32.623 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.868 tors. eta vs tors. theta energy: -50.102 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: 3 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -528.369456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.369456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.078199 (E_RNA) where: Base-Base interactions energy: -391.709 where: short stacking energy: -146.296 Base-Backbone interact. energy: 2.026 local terms energy: -139.395101 where: bonds (distance) C4'-P energy: -24.153 bonds (distance) P-C4' energy: -26.098 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -18.498 tors. eta vs tors. theta energy: -38.768 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: 5, replica: 9 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -524.168264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.168264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.968018 (E_RNA) where: Base-Base interactions energy: -383.577 where: short stacking energy: -137.775 Base-Backbone interact. energy: 0.932 local terms energy: -143.323333 where: bonds (distance) C4'-P energy: -25.644 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -30.005 flat angles P-C4'-P energy: -20.018 tors. eta vs tors. theta energy: -41.249 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -535.098295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.098295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.870941 (E_RNA) where: Base-Base interactions energy: -383.233 where: short stacking energy: -147.580 Base-Backbone interact. energy: -0.039 local terms energy: -154.598910 where: bonds (distance) C4'-P energy: -27.734 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -42.605 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -515.793363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.793363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.981698 (E_RNA) where: Base-Base interactions energy: -391.430 where: short stacking energy: -150.242 Base-Backbone interact. energy: 1.930 local terms energy: -130.482279 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -501.215292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.215292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.909720 (E_RNA) where: Base-Base interactions energy: -357.567 where: short stacking energy: -126.628 Base-Backbone interact. energy: -0.607 local terms energy: -144.735559 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -22.804 flat angles C4'-P-C4' energy: -28.191 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -480.105178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.105178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.082558 (E_RNA) where: Base-Base interactions energy: -352.450 where: short stacking energy: -128.466 Base-Backbone interact. energy: 1.009 local terms energy: -132.642130 where: bonds (distance) C4'-P energy: -20.075 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -29.753 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -39.265 Dist. restrs. and SS energy: 3.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -450.609184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.609184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.344198 (E_RNA) where: Base-Base interactions energy: -337.423 where: short stacking energy: -123.927 Base-Backbone interact. energy: -0.281 local terms energy: -118.639996 where: bonds (distance) C4'-P energy: -24.307 bonds (distance) P-C4' energy: -23.146 flat angles C4'-P-C4' energy: -25.583 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -38.183 Dist. restrs. and SS energy: 5.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -598.320960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.320960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.370537 (E_RNA) where: Base-Base interactions energy: -432.164 where: short stacking energy: -161.955 Base-Backbone interact. energy: -0.001 local terms energy: -166.205653 where: bonds (distance) C4'-P energy: -27.104 bonds (distance) P-C4' energy: -33.740 flat angles C4'-P-C4' energy: -30.176 flat angles P-C4'-P energy: -25.328 tors. eta vs tors. theta energy: -49.857 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: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -591.072473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.072473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.272564 (E_RNA) where: Base-Base interactions energy: -429.836 where: short stacking energy: -166.324 Base-Backbone interact. energy: -0.045 local terms energy: -161.392351 where: bonds (distance) C4'-P energy: -25.105 bonds (distance) P-C4' energy: -25.139 flat angles C4'-P-C4' energy: -31.932 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -583.373971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.373971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.922278 (E_RNA) where: Base-Base interactions energy: -425.207 where: short stacking energy: -163.241 Base-Backbone interact. energy: -0.042 local terms energy: -159.515188 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -27.572 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -50.150 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.841 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -543.085333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.085333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.434005 (E_RNA) where: Base-Base interactions energy: -399.921 where: short stacking energy: -145.872 Base-Backbone interact. energy: 0.930 local terms energy: -144.442733 where: bonds (distance) C4'-P energy: -19.541 bonds (distance) P-C4' energy: -27.294 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -39.907 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: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -532.176882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.176882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.467530 (E_RNA) where: Base-Base interactions energy: -393.889 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.298 local terms energy: -138.280587 where: bonds (distance) C4'-P energy: -21.611 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -27.645 flat angles P-C4'-P energy: -19.069 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -521.270995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.270995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.462547 (E_RNA) where: Base-Base interactions energy: -392.850 where: short stacking energy: -140.183 Base-Backbone interact. energy: -1.935 local terms energy: -126.677742 where: bonds (distance) C4'-P energy: -17.289 bonds (distance) P-C4' energy: -22.374 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -40.813 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: 5 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -514.072695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.072695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.662920 (E_RNA) where: Base-Base interactions energy: -386.571 where: short stacking energy: -146.162 Base-Backbone interact. energy: 0.291 local terms energy: -130.382763 where: bonds (distance) C4'-P energy: -23.323 bonds (distance) P-C4' energy: -23.281 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -12.872 tors. eta vs tors. theta energy: -39.871 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -501.330648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.330648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.470880 (E_RNA) where: Base-Base interactions energy: -378.131 where: short stacking energy: -139.867 Base-Backbone interact. energy: 1.636 local terms energy: -126.975778 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -17.446 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -16.331 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -512.329147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.329147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.116066 (E_RNA) where: Base-Base interactions energy: -379.243 where: short stacking energy: -147.784 Base-Backbone interact. energy: 0.113 local terms energy: -133.986178 where: bonds (distance) C4'-P energy: -26.830 bonds (distance) P-C4' energy: -23.118 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -17.654 tors. eta vs tors. theta energy: -37.785 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -465.376488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.376488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.600712 (E_RNA) where: Base-Base interactions energy: -348.304 where: short stacking energy: -130.300 Base-Backbone interact. energy: 0.036 local terms energy: -128.746063 where: bonds (distance) C4'-P energy: -26.114 bonds (distance) P-C4' energy: -34.767 flat angles C4'-P-C4' energy: -19.107 flat angles P-C4'-P energy: -11.891 tors. eta vs tors. theta energy: -36.868 Dist. restrs. and SS energy: 7.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.414 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -591.141482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.141482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.818919 (E_RNA) where: Base-Base interactions energy: -428.768 where: short stacking energy: -165.703 Base-Backbone interact. energy: -0.004 local terms energy: -163.046554 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -28.643 flat angles C4'-P-C4' energy: -34.041 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -584.904248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.904248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.240745 (E_RNA) where: Base-Base interactions energy: -429.964 where: short stacking energy: -163.304 Base-Backbone interact. energy: -0.001 local terms energy: -155.275666 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -48.217 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -582.968069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.968069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.280794 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -163.014 Base-Backbone interact. energy: -0.001 local terms energy: -157.228913 where: bonds (distance) C4'-P energy: -22.100 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -23.994 tors. eta vs tors. theta energy: -51.125 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: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -536.761087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.761087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.835020 (E_RNA) where: Base-Base interactions energy: -394.183 where: short stacking energy: -150.670 Base-Backbone interact. energy: 0.062 local terms energy: -143.714089 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -42.836 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -524.404728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.404728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.364267 (E_RNA) where: Base-Base interactions energy: -394.178 where: short stacking energy: -143.013 Base-Backbone interact. energy: -1.099 local terms energy: -130.087055 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -12.696 tors. eta vs tors. theta energy: -41.072 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -517.558540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.558540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.852587 (E_RNA) where: Base-Base interactions energy: -380.009 where: short stacking energy: -129.842 Base-Backbone interact. energy: 0.814 local terms energy: -139.657793 where: bonds (distance) C4'-P energy: -20.541 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -26.358 tors. eta vs tors. theta energy: -39.262 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -492.965742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.965742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.346247 (E_RNA) where: Base-Base interactions energy: -367.828 where: short stacking energy: -129.416 Base-Backbone interact. energy: 2.403 local terms energy: -128.920779 where: bonds (distance) C4'-P energy: -22.919 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -14.550 tors. eta vs tors. theta energy: -36.257 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -509.266695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.266695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.360458 (E_RNA) where: Base-Base interactions energy: -386.655 where: short stacking energy: -143.478 Base-Backbone interact. energy: 2.389 local terms energy: -126.094439 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -20.841 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -18.676 tors. eta vs tors. theta energy: -35.950 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: 10 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -471.019105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.019105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.764114 (E_RNA) where: Base-Base interactions energy: -352.388 where: short stacking energy: -133.590 Base-Backbone interact. energy: -0.277 local terms energy: -126.935024 where: bonds (distance) C4'-P energy: -16.916 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -20.384 tors. eta vs tors. theta energy: -43.303 Dist. restrs. and SS energy: 3.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.836 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -484.774076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.774076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.998237 (E_RNA) where: Base-Base interactions energy: -353.995 where: short stacking energy: -122.816 Base-Backbone interact. energy: -1.217 local terms energy: -130.786936 where: bonds (distance) C4'-P energy: -19.896 bonds (distance) P-C4' energy: -23.365 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -597.832139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.187478 (E_RNA) where: Base-Base interactions energy: -435.216 where: short stacking energy: -166.915 Base-Backbone interact. energy: -0.002 local terms energy: -162.969900 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -27.917 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -49.020 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: 6 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -590.378934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.378934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.877592 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -170.562 Base-Backbone interact. energy: -0.001 local terms energy: -160.367180 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -31.300 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -51.403 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -586.206232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.206232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.587272 (E_RNA) where: Base-Base interactions energy: -428.247 where: short stacking energy: -166.214 Base-Backbone interact. energy: -0.001 local terms energy: -158.338895 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -24.420 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -551.680281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.680281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.979159 (E_RNA) where: Base-Base interactions energy: -404.680 where: short stacking energy: -144.111 Base-Backbone interact. energy: 2.120 local terms energy: -149.418716 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -35.335 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -42.082 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -524.647803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.647803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.501948 (E_RNA) where: Base-Base interactions energy: -388.895 where: short stacking energy: -141.662 Base-Backbone interact. energy: 0.599 local terms energy: -137.205892 where: bonds (distance) C4'-P energy: -18.886 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -33.118 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -38.923 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: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -523.824267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.824267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.644614 (E_RNA) where: Base-Base interactions energy: -385.382 where: short stacking energy: -137.573 Base-Backbone interact. energy: 1.823 local terms energy: -141.085024 where: bonds (distance) C4'-P energy: -27.325 bonds (distance) P-C4' energy: -31.643 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -38.500 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -494.295874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.295874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.830984 (E_RNA) where: Base-Base interactions energy: -362.828 where: short stacking energy: -130.846 Base-Backbone interact. energy: -0.198 local terms energy: -135.805397 where: bonds (distance) C4'-P energy: -20.367 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -29.979 flat angles P-C4'-P energy: -20.067 tors. eta vs tors. theta energy: -38.558 Dist. restrs. and SS energy: 4.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -524.454950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.454950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.347849 (E_RNA) where: Base-Base interactions energy: -391.729 where: short stacking energy: -145.129 Base-Backbone interact. energy: -0.324 local terms energy: -134.295624 where: bonds (distance) C4'-P energy: -23.845 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -26.968 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -479.893006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.893006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.805482 (E_RNA) where: Base-Base interactions energy: -370.988 where: short stacking energy: -138.756 Base-Backbone interact. energy: 1.037 local terms energy: -117.085391 where: bonds (distance) C4'-P energy: -24.779 bonds (distance) P-C4' energy: -15.825 flat angles C4'-P-C4' energy: -17.599 flat angles P-C4'-P energy: -18.371 tors. eta vs tors. theta energy: -40.512 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -469.286212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.286212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.742356 (E_RNA) where: Base-Base interactions energy: -353.321 where: short stacking energy: -133.644 Base-Backbone interact. energy: -0.283 local terms energy: -120.138344 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -20.095 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -37.437 Dist. restrs. and SS energy: 4.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -591.008150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.008150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.541522 (E_RNA) where: Base-Base interactions energy: -431.420 where: short stacking energy: -164.258 Base-Backbone interact. energy: -0.001 local terms energy: -160.120825 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -33.887 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.262 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: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -590.908425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.908425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.049373 (E_RNA) where: Base-Base interactions energy: -425.962 where: short stacking energy: -164.195 Base-Backbone interact. energy: -0.001 local terms energy: -165.087282 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -30.583 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -26.931 tors. eta vs tors. theta energy: -50.687 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: 3, replica: 4 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -578.243892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.243892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.564624 (E_RNA) where: Base-Base interactions energy: -421.737 where: short stacking energy: -160.984 Base-Backbone interact. energy: -0.001 local terms energy: -156.827248 where: bonds (distance) C4'-P energy: -24.249 bonds (distance) P-C4' energy: -27.377 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -24.560 tors. eta vs tors. theta energy: -49.545 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: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -558.278934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.278934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.683999 (E_RNA) where: Base-Base interactions energy: -414.555 where: short stacking energy: -150.483 Base-Backbone interact. energy: -1.820 local terms energy: -142.308703 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -25.826 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -41.960 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: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -528.177470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.177470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.478440 (E_RNA) where: Base-Base interactions energy: -393.523 where: short stacking energy: -144.585 Base-Backbone interact. energy: 0.531 local terms energy: -137.486594 where: bonds (distance) C4'-P energy: -28.531 bonds (distance) P-C4' energy: -22.945 flat angles C4'-P-C4' energy: -28.289 flat angles P-C4'-P energy: -19.627 tors. eta vs tors. theta energy: -38.095 Dist. restrs. and SS energy: 2.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -517.570566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.570566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.841116 (E_RNA) where: Base-Base interactions energy: -393.661 where: short stacking energy: -141.441 Base-Backbone interact. energy: 1.593 local terms energy: -127.772959 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -18.511 flat angles C4'-P-C4' energy: -30.793 flat angles P-C4'-P energy: -14.488 tors. eta vs tors. theta energy: -39.473 Dist. restrs. and SS energy: 2.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -502.648993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.648993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.931359 (E_RNA) where: Base-Base interactions energy: -362.335 where: short stacking energy: -133.801 Base-Backbone interact. energy: -1.183 local terms energy: -141.413221 where: bonds (distance) C4'-P energy: -22.723 bonds (distance) P-C4' energy: -26.738 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -25.193 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 2.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -510.336993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.336993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.307322 (E_RNA) where: Base-Base interactions energy: -371.844 where: short stacking energy: -137.321 Base-Backbone interact. energy: -0.263 local terms energy: -139.199353 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -25.971 flat angles C4'-P-C4' energy: -31.282 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -37.580 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: 9, replica: 2 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -466.778963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.778963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.666188 (E_RNA) where: Base-Base interactions energy: -340.920 where: short stacking energy: -130.153 Base-Backbone interact. energy: 2.011 local terms energy: -132.757374 where: bonds (distance) C4'-P energy: -23.404 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -24.687 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 4.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -472.587330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.587330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.611045 (E_RNA) where: Base-Base interactions energy: -360.629 where: short stacking energy: -133.809 Base-Backbone interact. energy: 5.892 local terms energy: -122.325504 where: bonds (distance) C4'-P energy: -20.083 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -29.587 flat angles P-C4'-P energy: -15.439 tors. eta vs tors. theta energy: -32.469 Dist. restrs. and SS energy: 4.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -594.309343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.309343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.571330 (E_RNA) where: Base-Base interactions energy: -433.479 where: short stacking energy: -170.576 Base-Backbone interact. energy: -0.003 local terms energy: -161.089065 where: bonds (distance) C4'-P energy: -25.824 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -32.450 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -48.067 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -588.775739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.775739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.399997 (E_RNA) where: Base-Base interactions energy: -428.743 where: short stacking energy: -161.512 Base-Backbone interact. energy: -0.002 local terms energy: -160.654825 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -31.505 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -25.014 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -576.742158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.742158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.902983 (E_RNA) where: Base-Base interactions energy: -427.179 where: short stacking energy: -158.808 Base-Backbone interact. energy: -0.001 local terms energy: -149.722114 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -20.816 tors. eta vs tors. theta energy: -49.193 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -544.901708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.901708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.827106 (E_RNA) where: Base-Base interactions energy: -401.978 where: short stacking energy: -148.673 Base-Backbone interact. energy: 2.311 local terms energy: -146.159884 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -39.028 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -531.189839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.189839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.515593 (E_RNA) where: Base-Base interactions energy: -400.475 where: short stacking energy: -156.141 Base-Backbone interact. energy: 0.556 local terms energy: -137.596271 where: bonds (distance) C4'-P energy: -19.602 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -39.576 Dist. restrs. and SS energy: 6.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -521.066752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.066752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.098046 (E_RNA) where: Base-Base interactions energy: -382.744 where: short stacking energy: -134.766 Base-Backbone interact. energy: 0.799 local terms energy: -140.152679 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -16.999 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -40.590 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -502.900369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.900369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.655771 (E_RNA) where: Base-Base interactions energy: -368.388 where: short stacking energy: -123.459 Base-Backbone interact. energy: -0.422 local terms energy: -134.846594 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -28.908 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -500.209522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.209522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.855923 (E_RNA) where: Base-Base interactions energy: -365.352 where: short stacking energy: -134.743 Base-Backbone interact. energy: 3.926 local terms energy: -140.430578 where: bonds (distance) C4'-P energy: -27.126 bonds (distance) P-C4' energy: -27.087 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -21.777 tors. eta vs tors. theta energy: -37.121 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -502.707280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.707280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.355176 (E_RNA) where: Base-Base interactions energy: -375.702 where: short stacking energy: -140.953 Base-Backbone interact. energy: 2.382 local terms energy: -130.035568 where: bonds (distance) C4'-P energy: -27.037 bonds (distance) P-C4' energy: -18.417 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -35.399 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -470.838123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.838123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.739667 (E_RNA) where: Base-Base interactions energy: -373.079 where: short stacking energy: -137.270 Base-Backbone interact. energy: 0.409 local terms energy: -105.854170 where: bonds (distance) C4'-P energy: -17.987 bonds (distance) P-C4' energy: -16.120 flat angles C4'-P-C4' energy: -20.386 flat angles P-C4'-P energy: -13.114 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 5.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.785 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -597.522580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.522580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.897258 (E_RNA) where: Base-Base interactions energy: -440.213 where: short stacking energy: -173.616 Base-Backbone interact. energy: -0.001 local terms energy: -157.683526 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -29.334 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -21.941 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -590.365685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.365685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.104459 (E_RNA) where: Base-Base interactions energy: -433.841 where: short stacking energy: -168.221 Base-Backbone interact. energy: -0.012 local terms energy: -157.251209 where: bonds (distance) C4'-P energy: -21.276 bonds (distance) P-C4' energy: -25.936 flat angles C4'-P-C4' energy: -33.440 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -52.009 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -557.371628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.224686 (E_RNA) where: Base-Base interactions energy: -417.347 where: short stacking energy: -155.959 Base-Backbone interact. energy: 2.687 local terms energy: -143.565041 where: bonds (distance) C4'-P energy: -20.587 bonds (distance) P-C4' energy: -26.118 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -20.975 tors. eta vs tors. theta energy: -40.887 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -578.894601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.894601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.094541 (E_RNA) where: Base-Base interactions energy: -428.810 where: short stacking energy: -171.103 Base-Backbone interact. energy: -0.003 local terms energy: -150.459536 where: bonds (distance) C4'-P energy: -26.493 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -21.557 tors. eta vs tors. theta energy: -50.579 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.178 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -521.427229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.427229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.602144 (E_RNA) where: Base-Base interactions energy: -390.397 where: short stacking energy: -141.652 Base-Backbone interact. energy: 0.588 local terms energy: -135.793805 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -25.019 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -20.244 tors. eta vs tors. theta energy: -40.223 Dist. restrs. and SS energy: 4.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -530.278645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.278645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.528342 (E_RNA) where: Base-Base interactions energy: -397.119 where: short stacking energy: -146.339 Base-Backbone interact. energy: -0.464 local terms energy: -138.944614 where: bonds (distance) C4'-P energy: -18.327 bonds (distance) P-C4' energy: -29.314 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -35.530 Dist. restrs. and SS energy: 6.250 (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: 7 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -504.538325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.538325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.986360 (E_RNA) where: Base-Base interactions energy: -371.787 where: short stacking energy: -139.376 Base-Backbone interact. energy: 3.997 local terms energy: -143.196342 where: bonds (distance) C4'-P energy: -27.602 bonds (distance) P-C4' energy: -24.929 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -40.219 Dist. restrs. and SS energy: 6.448 (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: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -505.422539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.422539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.849248 (E_RNA) where: Base-Base interactions energy: -373.946 where: short stacking energy: -134.068 Base-Backbone interact. energy: -1.286 local terms energy: -135.617479 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -20.432 flat angles C4'-P-C4' energy: -30.521 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -39.969 Dist. restrs. and SS energy: 5.427 (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: 2 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -483.848267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.848267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.839164 (E_RNA) where: Base-Base interactions energy: -352.425 where: short stacking energy: -131.529 Base-Backbone interact. energy: -1.066 local terms energy: -134.347764 where: bonds (distance) C4'-P energy: -24.207 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -27.792 flat angles P-C4'-P energy: -15.404 tors. eta vs tors. theta energy: -37.747 Dist. restrs. and SS energy: 3.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -464.336728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.336728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.746638 (E_RNA) where: Base-Base interactions energy: -350.592 where: short stacking energy: -129.385 Base-Backbone interact. energy: -0.890 local terms energy: -117.890681 where: bonds (distance) C4'-P energy: -18.775 bonds (distance) P-C4' energy: -22.856 flat angles C4'-P-C4' energy: -22.309 flat angles P-C4'-P energy: -14.835 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 4.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -595.526550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.526550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.869152 (E_RNA) where: Base-Base interactions energy: -425.746 where: short stacking energy: -164.147 Base-Backbone interact. energy: -0.148 local terms energy: -169.975157 where: bonds (distance) C4'-P energy: -29.679 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -36.839 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -49.113 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: 2, replica: 3 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -562.617506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.617506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.615262 (E_RNA) where: Base-Base interactions energy: -399.387 where: short stacking energy: -155.726 Base-Backbone interact. energy: 1.076 local terms energy: -165.304739 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -30.634 flat angles C4'-P-C4' energy: -33.935 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -43.323 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -581.420299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.420299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.120344 (E_RNA) where: Base-Base interactions energy: -428.909 where: short stacking energy: -167.992 Base-Backbone interact. energy: -0.419 local terms energy: -153.558188 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -26.901 flat angles C4'-P-C4' energy: -30.085 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.766 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -573.253425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.253425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.422381 (E_RNA) where: Base-Base interactions energy: -419.796 where: short stacking energy: -161.763 Base-Backbone interact. energy: -0.156 local terms energy: -153.470173 where: bonds (distance) C4'-P energy: -23.222 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -33.123 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -46.643 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: 8 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -536.277509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.277509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.954224 (E_RNA) where: Base-Base interactions energy: -399.918 where: short stacking energy: -151.917 Base-Backbone interact. energy: 1.495 local terms energy: -139.531111 where: bonds (distance) C4'-P energy: -25.344 bonds (distance) P-C4' energy: -29.469 flat angles C4'-P-C4' energy: -25.133 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -38.403 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -497.021397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.021397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.373657 (E_RNA) where: Base-Base interactions energy: -365.522 where: short stacking energy: -126.304 Base-Backbone interact. energy: -0.516 local terms energy: -137.335583 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -38.896 Dist. restrs. and SS energy: 6.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -506.771984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.771984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.526944 (E_RNA) where: Base-Base interactions energy: -376.970 where: short stacking energy: -145.171 Base-Backbone interact. energy: 0.614 local terms energy: -135.170682 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -29.177 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -36.473 Dist. restrs. and SS energy: 4.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -485.177846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.177846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.061131 (E_RNA) where: Base-Base interactions energy: -366.215 where: short stacking energy: -144.116 Base-Backbone interact. energy: -0.632 local terms energy: -119.214777 where: bonds (distance) C4'-P energy: -17.797 bonds (distance) P-C4' energy: -16.700 flat angles C4'-P-C4' energy: -26.384 flat angles P-C4'-P energy: -20.204 tors. eta vs tors. theta energy: -38.131 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -501.322095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.322095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.048365 (E_RNA) where: Base-Base interactions energy: -370.772 where: short stacking energy: -138.825 Base-Backbone interact. energy: 2.243 local terms energy: -135.519334 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.104 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 2.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -447.853498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.853498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.428528 (E_RNA) where: Base-Base interactions energy: -328.984 where: short stacking energy: -114.831 Base-Backbone interact. energy: -1.726 local terms energy: -124.718288 where: bonds (distance) C4'-P energy: -24.565 bonds (distance) P-C4' energy: -28.012 flat angles C4'-P-C4' energy: -22.909 flat angles P-C4'-P energy: -13.188 tors. eta vs tors. theta energy: -36.045 Dist. restrs. and SS energy: 7.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -599.777930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.777930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.831458 (E_RNA) where: Base-Base interactions energy: -432.307 where: short stacking energy: -164.763 Base-Backbone interact. energy: -0.002 local terms energy: -168.000077 where: bonds (distance) C4'-P energy: -29.890 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -558.126659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.126659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.630676 (E_RNA) where: Base-Base interactions energy: -410.392 where: short stacking energy: -153.298 Base-Backbone interact. energy: 0.343 local terms energy: -152.081384 where: bonds (distance) C4'-P energy: -24.799 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -33.008 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.500 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -575.024200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.024200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.266758 (E_RNA) where: Base-Base interactions energy: -411.578 where: short stacking energy: -157.014 Base-Backbone interact. energy: -0.122 local terms energy: -164.105440 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -32.791 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -49.181 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -576.948941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.948941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.233013 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -157.638 Base-Backbone interact. energy: -0.348 local terms energy: -157.554335 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -31.537 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -48.828 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.861 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -528.585643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.585643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.424766 (E_RNA) where: Base-Base interactions energy: -385.375 where: short stacking energy: -142.817 Base-Backbone interact. energy: -0.902 local terms energy: -143.148573 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -23.272 tors. eta vs tors. theta energy: -39.586 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -510.785883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.785883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.367479 (E_RNA) where: Base-Base interactions energy: -384.750 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.256 local terms energy: -131.362106 where: bonds (distance) C4'-P energy: -18.194 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 5.582 (S_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: 176 Temperature: 1.200000 Total energy: -506.635068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.635068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.014699 (E_RNA) where: Base-Base interactions energy: -381.063 where: short stacking energy: -138.196 Base-Backbone interact. energy: -0.885 local terms energy: -126.067001 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -22.711 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -517.273056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.273056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.048885 (E_RNA) where: Base-Base interactions energy: -384.148 where: short stacking energy: -142.998 Base-Backbone interact. energy: 0.382 local terms energy: -134.283349 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -29.426 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -509.154043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.154043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.051281 (E_RNA) where: Base-Base interactions energy: -387.185 where: short stacking energy: -140.405 Base-Backbone interact. energy: 1.270 local terms energy: -126.136383 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -21.966 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -20.628 tors. eta vs tors. theta energy: -38.764 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -467.085609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.085609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.990596 (E_RNA) where: Base-Base interactions energy: -357.926 where: short stacking energy: -131.197 Base-Backbone interact. energy: -0.609 local terms energy: -119.217216 where: bonds (distance) C4'-P energy: -21.174 bonds (distance) P-C4' energy: -16.212 flat angles C4'-P-C4' energy: -25.853 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -38.814 Dist. restrs. and SS energy: 5.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.762 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -603.890098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.890098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.062609 (E_RNA) where: Base-Base interactions energy: -436.477 where: short stacking energy: -165.660 Base-Backbone interact. energy: -0.000 local terms energy: -167.585333 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -33.722 flat angles C4'-P-C4' energy: -32.504 flat angles P-C4'-P energy: -25.857 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -574.589438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.589438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.736895 (E_RNA) where: Base-Base interactions energy: -422.933 where: short stacking energy: -160.860 Base-Backbone interact. energy: -0.170 local terms energy: -152.396691 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -26.616 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -49.781 Dist. restrs. and SS energy: 0.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -539.033047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.033047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.208848 (E_RNA) where: Base-Base interactions energy: -401.817 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.479 local terms energy: -139.044536 where: bonds (distance) C4'-P energy: -23.662 bonds (distance) P-C4' energy: -22.667 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -21.740 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -585.293691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.293691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.534431 (E_RNA) where: Base-Base interactions energy: -424.955 where: short stacking energy: -161.227 Base-Backbone interact. energy: -0.003 local terms energy: -160.874280 where: bonds (distance) C4'-P energy: -21.356 bonds (distance) P-C4' energy: -28.778 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -51.725 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.297 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -522.576879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.576879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.149514 (E_RNA) where: Base-Base interactions energy: -383.455 where: short stacking energy: -143.443 Base-Backbone interact. energy: -0.560 local terms energy: -140.135027 where: bonds (distance) C4'-P energy: -24.023 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -31.462 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -40.665 Dist. restrs. and SS energy: 1.573 (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: 2 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -520.651045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.651045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.492928 (E_RNA) where: Base-Base interactions energy: -383.973 where: short stacking energy: -145.416 Base-Backbone interact. energy: -0.540 local terms energy: -136.979914 where: bonds (distance) C4'-P energy: -21.361 bonds (distance) P-C4' energy: -25.263 flat angles C4'-P-C4' energy: -33.011 flat angles P-C4'-P energy: -17.810 tors. eta vs tors. theta energy: -39.535 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: 7, replica: 7 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -501.933584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.933584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.627295 (E_RNA) where: Base-Base interactions energy: -384.091 where: short stacking energy: -142.496 Base-Backbone interact. energy: -0.128 local terms energy: -118.408656 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -16.429 tors. eta vs tors. theta energy: -35.243 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -534.657582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.657582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.252447 (E_RNA) where: Base-Base interactions energy: -387.748 where: short stacking energy: -152.204 Base-Backbone interact. energy: 0.415 local terms energy: -147.919782 where: bonds (distance) C4'-P energy: -25.434 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -37.909 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: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -470.232913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.232913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.377278 (E_RNA) where: Base-Base interactions energy: -352.909 where: short stacking energy: -126.984 Base-Backbone interact. energy: -0.374 local terms energy: -122.094137 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -22.795 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -13.510 tors. eta vs tors. theta energy: -40.332 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: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -471.892165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.892165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.069460 (E_RNA) where: Base-Base interactions energy: -355.918 where: short stacking energy: -130.834 Base-Backbone interact. energy: -0.661 local terms energy: -122.889914 where: bonds (distance) C4'-P energy: -17.704 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -12.033 tors. eta vs tors. theta energy: -36.487 Dist. restrs. and SS energy: 4.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.399 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -601.439473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.439473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.735428 (E_RNA) where: Base-Base interactions energy: -437.303 where: short stacking energy: -167.053 Base-Backbone interact. energy: -0.290 local terms energy: -164.357083 where: bonds (distance) C4'-P energy: -27.751 bonds (distance) P-C4' energy: -23.424 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -27.369 tors. eta vs tors. theta energy: -50.163 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -583.898517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.898517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.091173 (E_RNA) where: Base-Base interactions energy: -440.394 where: short stacking energy: -173.330 Base-Backbone interact. energy: -0.002 local terms energy: -143.906335 where: bonds (distance) C4'-P energy: -20.566 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -24.409 tors. eta vs tors. theta energy: -48.344 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.211 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -588.197132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.197132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.405842 (E_RNA) where: Base-Base interactions energy: -428.210 where: short stacking energy: -165.577 Base-Backbone interact. energy: -0.002 local terms energy: -161.516245 where: bonds (distance) C4'-P energy: -30.051 bonds (distance) P-C4' energy: -26.914 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -51.915 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.323 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -533.795804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.795804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.806322 (E_RNA) where: Base-Base interactions energy: -399.533 where: short stacking energy: -148.294 Base-Backbone interact. energy: 5.223 local terms energy: -142.687118 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -23.097 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -524.617270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.617270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.385633 (E_RNA) where: Base-Base interactions energy: -393.864 where: short stacking energy: -144.512 Base-Backbone interact. energy: -0.680 local terms energy: -130.841851 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -29.610 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -37.799 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -528.699560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.699560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.842391 (E_RNA) where: Base-Base interactions energy: -400.286 where: short stacking energy: -144.059 Base-Backbone interact. energy: 2.712 local terms energy: -132.268666 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -21.319 flat angles C4'-P-C4' energy: -27.989 flat angles P-C4'-P energy: -17.156 tors. eta vs tors. theta energy: -41.313 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -512.899863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.899863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.992161 (E_RNA) where: Base-Base interactions energy: -386.465 where: short stacking energy: -140.011 Base-Backbone interact. energy: -0.576 local terms energy: -127.950242 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -25.244 flat angles C4'-P-C4' energy: -25.717 flat angles P-C4'-P energy: -15.429 tors. eta vs tors. theta energy: -36.307 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -504.968604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.968604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.767105 (E_RNA) where: Base-Base interactions energy: -374.935 where: short stacking energy: -134.720 Base-Backbone interact. energy: -0.372 local terms energy: -130.460566 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -21.108 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -17.131 tors. eta vs tors. theta energy: -38.862 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: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -488.882769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.882769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.919791 (E_RNA) where: Base-Base interactions energy: -375.249 where: short stacking energy: -142.597 Base-Backbone interact. energy: -0.614 local terms energy: -124.734918 where: bonds (distance) C4'-P energy: -17.724 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -23.016 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -39.207 Dist. restrs. and SS energy: 10.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.679 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -466.748117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.748117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.968049 (E_RNA) where: Base-Base interactions energy: -345.503 where: short stacking energy: -122.876 Base-Backbone interact. energy: -0.250 local terms energy: -122.214843 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -8.489 tors. eta vs tors. theta energy: -36.065 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -603.611323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.611323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.837483 (E_RNA) where: Base-Base interactions energy: -439.861 where: short stacking energy: -172.300 Base-Backbone interact. energy: -0.041 local terms energy: -164.371255 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -31.780 flat angles C4'-P-C4' energy: -32.657 flat angles P-C4'-P energy: -21.057 tors. eta vs tors. theta energy: -52.150 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.436 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -590.408982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.408982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.674477 (E_RNA) where: Base-Base interactions energy: -434.658 where: short stacking energy: -168.922 Base-Backbone interact. energy: -0.003 local terms energy: -156.452385 where: bonds (distance) C4'-P energy: -21.834 bonds (distance) P-C4' energy: -30.241 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: -51.400 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -585.133603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.133603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.256466 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -166.454 Base-Backbone interact. energy: -0.000 local terms energy: -162.885137 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -25.321 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -26.658 tors. eta vs tors. theta energy: -49.052 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: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -526.794006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.794006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.728018 (E_RNA) where: Base-Base interactions energy: -386.427 where: short stacking energy: -141.809 Base-Backbone interact. energy: 0.346 local terms energy: -142.646820 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -41.638 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -520.228899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.228899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.227097 (E_RNA) where: Base-Base interactions energy: -383.804 where: short stacking energy: -136.644 Base-Backbone interact. energy: -0.116 local terms energy: -137.306864 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -38.786 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -519.620587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.620587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.265551 (E_RNA) where: Base-Base interactions energy: -381.104 where: short stacking energy: -140.313 Base-Backbone interact. energy: -0.898 local terms energy: -140.263718 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -33.624 flat angles P-C4'-P energy: -22.391 tors. eta vs tors. theta energy: -39.472 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -503.698253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.698253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.467423 (E_RNA) where: Base-Base interactions energy: -368.926 where: short stacking energy: -141.716 Base-Backbone interact. energy: -0.029 local terms energy: -136.512060 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -26.802 flat angles C4'-P-C4' energy: -32.716 flat angles P-C4'-P energy: -17.960 tors. eta vs tors. theta energy: -38.476 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -476.764557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.764557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.205771 (E_RNA) where: Base-Base interactions energy: -363.404 where: short stacking energy: -120.374 Base-Backbone interact. energy: 0.535 local terms energy: -115.336400 where: bonds (distance) C4'-P energy: -22.841 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -25.903 flat angles P-C4'-P energy: -10.301 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -499.015762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.015762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.632765 (E_RNA) where: Base-Base interactions energy: -376.805 where: short stacking energy: -135.824 Base-Backbone interact. energy: 1.810 local terms energy: -124.637471 where: bonds (distance) C4'-P energy: -15.867 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -25.940 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -39.445 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: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -463.164998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.164998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.629783 (E_RNA) where: Base-Base interactions energy: -340.156 where: short stacking energy: -119.449 Base-Backbone interact. energy: -1.386 local terms energy: -124.087260 where: bonds (distance) C4'-P energy: -21.755 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -27.015 flat angles P-C4'-P energy: -13.652 tors. eta vs tors. theta energy: -34.932 Dist. restrs. and SS energy: 2.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -588.790032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.790032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.061709 (E_RNA) where: Base-Base interactions energy: -431.152 where: short stacking energy: -168.522 Base-Backbone interact. energy: -0.001 local terms energy: -157.908535 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -47.317 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -592.608593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.608593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.803385 (E_RNA) where: Base-Base interactions energy: -429.535 where: short stacking energy: -163.041 Base-Backbone interact. energy: -0.000 local terms energy: -163.268257 where: bonds (distance) C4'-P energy: -29.120 bonds (distance) P-C4' energy: -28.550 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -25.900 tors. eta vs tors. theta energy: -49.133 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -592.676575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.676575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.179870 (E_RNA) where: Base-Base interactions energy: -433.707 where: short stacking energy: -170.387 Base-Backbone interact. energy: -0.158 local terms energy: -159.314961 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -34.862 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.666 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: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -539.774831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.774831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.886656 (E_RNA) where: Base-Base interactions energy: -403.797 where: short stacking energy: -138.149 Base-Backbone interact. energy: 0.815 local terms energy: -137.192701 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -12.830 tors. eta vs tors. theta energy: -39.199 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -531.109149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.109149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.237107 (E_RNA) where: Base-Base interactions energy: -385.275 where: short stacking energy: -144.522 Base-Backbone interact. energy: 1.559 local terms energy: -149.520910 where: bonds (distance) C4'-P energy: -28.011 bonds (distance) P-C4' energy: -29.288 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -39.006 Dist. restrs. and SS energy: 2.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -521.209879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.209879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.625104 (E_RNA) where: Base-Base interactions energy: -388.911 where: short stacking energy: -146.229 Base-Backbone interact. energy: 3.367 local terms energy: -136.080868 where: bonds (distance) C4'-P energy: -15.790 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -40.780 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: 180 Temperature: 1.200000 Total energy: -513.859390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.859390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.383762 (E_RNA) where: Base-Base interactions energy: -390.223 where: short stacking energy: -144.958 Base-Backbone interact. energy: 1.278 local terms energy: -127.439478 where: bonds (distance) C4'-P energy: -14.900 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -19.731 tors. eta vs tors. theta energy: -37.636 Dist. restrs. and SS energy: 2.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -474.486012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.486012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.047487 (E_RNA) where: Base-Base interactions energy: -350.061 where: short stacking energy: -126.118 Base-Backbone interact. energy: -0.223 local terms energy: -127.763516 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -18.828 flat angles C4'-P-C4' energy: -30.581 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -36.733 Dist. restrs. and SS energy: 3.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -483.264356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.264356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.180706 (E_RNA) where: Base-Base interactions energy: -360.942 where: short stacking energy: -140.030 Base-Backbone interact. energy: -0.542 local terms energy: -123.696670 where: bonds (distance) C4'-P energy: -19.738 bonds (distance) P-C4' energy: -20.815 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -22.264 tors. eta vs tors. theta energy: -38.143 Dist. restrs. and SS energy: 1.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -475.794968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.794968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.581189 (E_RNA) where: Base-Base interactions energy: -356.370 where: short stacking energy: -132.451 Base-Backbone interact. energy: 3.638 local terms energy: -128.849492 where: bonds (distance) C4'-P energy: -20.729 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -19.506 tors. eta vs tors. theta energy: -36.701 Dist. restrs. and SS energy: 5.786 (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: 4 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -598.570136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.570136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.620149 (E_RNA) where: Base-Base interactions energy: -435.294 where: short stacking energy: -166.785 Base-Backbone interact. energy: -0.046 local terms energy: -163.398449 where: bonds (distance) C4'-P energy: -28.404 bonds (distance) P-C4' energy: -29.555 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.255 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 0.050 (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: 1 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -587.908713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.908713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.439585 (E_RNA) where: Base-Base interactions energy: -425.571 where: short stacking energy: -163.602 Base-Backbone interact. energy: -0.502 local terms energy: -162.366863 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -28.999 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -24.831 tors. eta vs tors. theta energy: -50.637 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -579.734409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.734409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.667818 (E_RNA) where: Base-Base interactions energy: -416.192 where: short stacking energy: -161.832 Base-Backbone interact. energy: -0.114 local terms energy: -164.361848 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -23.913 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -530.004281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.004281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.163336 (E_RNA) where: Base-Base interactions energy: -408.338 where: short stacking energy: -148.242 Base-Backbone interact. energy: 1.710 local terms energy: -125.006290 where: bonds (distance) C4'-P energy: -20.187 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -27.449 flat angles P-C4'-P energy: -18.936 tors. eta vs tors. theta energy: -37.550 Dist. restrs. and SS energy: 1.159 (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: 181 Temperature: 1.100000 Total energy: -535.396815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.396815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.732168 (E_RNA) where: Base-Base interactions energy: -392.807 where: short stacking energy: -139.954 Base-Backbone interact. energy: -1.097 local terms energy: -142.828056 where: bonds (distance) C4'-P energy: -24.653 bonds (distance) P-C4' energy: -32.302 flat angles C4'-P-C4' energy: -30.433 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -36.642 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -528.602004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.602004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.734530 (E_RNA) where: Base-Base interactions energy: -396.990 where: short stacking energy: -150.317 Base-Backbone interact. energy: -1.801 local terms energy: -130.943428 where: bonds (distance) C4'-P energy: -19.113 bonds (distance) P-C4' energy: -27.846 flat angles C4'-P-C4' energy: -32.046 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 1.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -499.893427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.893427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.139285 (E_RNA) where: Base-Base interactions energy: -375.329 where: short stacking energy: -132.500 Base-Backbone interact. energy: 0.345 local terms energy: -130.156137 where: bonds (distance) C4'-P energy: -26.656 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -36.463 Dist. restrs. and SS energy: 5.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -496.499643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.499643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.911497 (E_RNA) where: Base-Base interactions energy: -367.274 where: short stacking energy: -135.456 Base-Backbone interact. energy: -0.112 local terms energy: -130.525125 where: bonds (distance) C4'-P energy: -23.862 bonds (distance) P-C4' energy: -18.305 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -38.971 Dist. restrs. and SS energy: 1.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -458.359611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.359611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.260332 (E_RNA) where: Base-Base interactions energy: -353.532 where: short stacking energy: -123.823 Base-Backbone interact. energy: -1.120 local terms energy: -108.608668 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -25.856 flat angles P-C4'-P energy: -5.364 tors. eta vs tors. theta energy: -30.213 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -477.609594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.609594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.463206 (E_RNA) where: Base-Base interactions energy: -363.351 where: short stacking energy: -129.417 Base-Backbone interact. energy: 0.086 local terms energy: -118.198211 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -17.972 flat angles C4'-P-C4' energy: -30.068 flat angles P-C4'-P energy: -12.128 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 3.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -594.339206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.339206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.560487 (E_RNA) where: Base-Base interactions energy: -429.633 where: short stacking energy: -164.023 Base-Backbone interact. energy: -0.007 local terms energy: -166.447623 where: bonds (distance) C4'-P energy: -28.143 bonds (distance) P-C4' energy: -32.820 flat angles C4'-P-C4' energy: -32.472 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -50.396 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.527 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -579.854866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.854866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.050926 (E_RNA) where: Base-Base interactions energy: -431.017 where: short stacking energy: -164.811 Base-Backbone interact. energy: -0.005 local terms energy: -149.028533 where: bonds (distance) C4'-P energy: -19.989 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -30.739 flat angles P-C4'-P energy: -19.931 tors. eta vs tors. theta energy: -49.456 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: 182 Temperature: 1.000000 Total energy: -588.785119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.785119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.008405 (E_RNA) where: Base-Base interactions energy: -420.626 where: short stacking energy: -166.127 Base-Backbone interact. energy: -0.009 local terms energy: -168.760245 where: bonds (distance) C4'-P energy: -31.786 bonds (distance) P-C4' energy: -33.314 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -524.032430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.032430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.966116 (E_RNA) where: Base-Base interactions energy: -384.971 where: short stacking energy: -143.534 Base-Backbone interact. energy: 1.028 local terms energy: -141.576977 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -29.170 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.554 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -520.579472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.579472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.290983 (E_RNA) where: Base-Base interactions energy: -385.202 where: short stacking energy: -141.491 Base-Backbone interact. energy: -0.251 local terms energy: -135.837322 where: bonds (distance) C4'-P energy: -24.210 bonds (distance) P-C4' energy: -21.280 flat angles C4'-P-C4' energy: -27.532 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -40.794 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: 9 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -530.962942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.962942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.762545 (E_RNA) where: Base-Base interactions energy: -390.618 where: short stacking energy: -141.148 Base-Backbone interact. energy: 0.065 local terms energy: -141.209205 where: bonds (distance) C4'-P energy: -21.944 bonds (distance) P-C4' energy: -26.388 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -21.667 tors. eta vs tors. theta energy: -41.878 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -503.827211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.827211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.936981 (E_RNA) where: Base-Base interactions energy: -364.975 where: short stacking energy: -134.724 Base-Backbone interact. energy: 3.037 local terms energy: -146.999926 where: bonds (distance) C4'-P energy: -28.372 bonds (distance) P-C4' energy: -28.564 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 5.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -505.547347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.547347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.916458 (E_RNA) where: Base-Base interactions energy: -371.105 where: short stacking energy: -135.858 Base-Backbone interact. energy: -0.827 local terms energy: -134.985349 where: bonds (distance) C4'-P energy: -20.722 bonds (distance) P-C4' energy: -29.088 flat angles C4'-P-C4' energy: -28.282 flat angles P-C4'-P energy: -21.220 tors. eta vs tors. theta energy: -35.673 Dist. restrs. and SS energy: 1.369 (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: 7 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -480.112298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.112298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.707313 (E_RNA) where: Base-Base interactions energy: -366.820 where: short stacking energy: -133.723 Base-Backbone interact. energy: 2.868 local terms energy: -117.755610 where: bonds (distance) C4'-P energy: -17.345 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -22.455 flat angles P-C4'-P energy: -18.971 tors. eta vs tors. theta energy: -36.633 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -460.360687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.360687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.436416 (E_RNA) where: Base-Base interactions energy: -343.643 where: short stacking energy: -113.641 Base-Backbone interact. energy: 1.956 local terms energy: -120.749340 where: bonds (distance) C4'-P energy: -19.962 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -21.639 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -34.219 Dist. restrs. and SS energy: 2.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -595.782400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.782400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.015740 (E_RNA) where: Base-Base interactions energy: -430.331 where: short stacking energy: -169.940 Base-Backbone interact. energy: -0.002 local terms energy: -166.545705 where: bonds (distance) C4'-P energy: -34.675 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -28.742 flat angles P-C4'-P energy: -21.281 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.863 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -591.222649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.222649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.476470 (E_RNA) where: Base-Base interactions energy: -426.123 where: short stacking energy: -159.076 Base-Backbone interact. energy: -0.289 local terms energy: -165.064414 where: bonds (distance) C4'-P energy: -29.740 bonds (distance) P-C4' energy: -30.248 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -22.093 tors. eta vs tors. theta energy: -50.736 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: 4 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -581.853651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.853651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.032202 (E_RNA) where: Base-Base interactions energy: -427.021 where: short stacking energy: -165.962 Base-Backbone interact. energy: -0.123 local terms energy: -155.034245 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -31.732 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -48.030 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.146 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -530.695505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.695505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.139487 (E_RNA) where: Base-Base interactions energy: -387.411 where: short stacking energy: -139.692 Base-Backbone interact. energy: 0.584 local terms energy: -144.312455 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -25.928 flat angles C4'-P-C4' energy: -28.865 flat angles P-C4'-P energy: -22.713 tors. eta vs tors. theta energy: -39.267 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: 3 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -530.972963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.972963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.356145 (E_RNA) where: Base-Base interactions energy: -386.075 where: short stacking energy: -142.642 Base-Backbone interact. energy: -2.390 local terms energy: -143.890567 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -30.098 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -21.504 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -518.413407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.413407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.873399 (E_RNA) where: Base-Base interactions energy: -381.192 where: short stacking energy: -134.979 Base-Backbone interact. energy: -1.275 local terms energy: -136.682911 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -24.782 tors. eta vs tors. theta energy: -34.881 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -524.040510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.040510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.472951 (E_RNA) where: Base-Base interactions energy: -393.516 where: short stacking energy: -145.547 Base-Backbone interact. energy: 0.905 local terms energy: -131.861689 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -21.332 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -20.240 tors. eta vs tors. theta energy: -39.641 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -504.711107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.711107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.487466 (E_RNA) where: Base-Base interactions energy: -373.234 where: short stacking energy: -128.355 Base-Backbone interact. energy: -0.498 local terms energy: -132.754918 where: bonds (distance) C4'-P energy: -23.854 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -17.981 tors. eta vs tors. theta energy: -38.518 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -493.629527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.629527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.434798 (E_RNA) where: Base-Base interactions energy: -361.013 where: short stacking energy: -134.749 Base-Backbone interact. energy: 1.660 local terms energy: -139.081843 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -31.767 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -35.917 Dist. restrs. and SS energy: 4.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -460.000036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.000036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.486020 (E_RNA) where: Base-Base interactions energy: -348.493 where: short stacking energy: -128.455 Base-Backbone interact. energy: 0.684 local terms energy: -120.676318 where: bonds (distance) C4'-P energy: -23.600 bonds (distance) P-C4' energy: -22.530 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -12.585 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 8.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -599.235097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.235097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.581052 (E_RNA) where: Base-Base interactions energy: -432.787 where: short stacking energy: -168.255 Base-Backbone interact. energy: -0.001 local terms energy: -166.792996 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -35.101 flat angles P-C4'-P energy: -25.479 tors. eta vs tors. theta energy: -50.498 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -592.920562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.920562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.254235 (E_RNA) where: Base-Base interactions energy: -427.800 where: short stacking energy: -163.989 Base-Backbone interact. energy: -0.000 local terms energy: -165.454341 where: bonds (distance) C4'-P energy: -32.963 bonds (distance) P-C4' energy: -21.277 flat angles C4'-P-C4' energy: -35.448 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -51.660 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -583.556576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.556576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.869183 (E_RNA) where: Base-Base interactions energy: -427.944 where: short stacking energy: -162.595 Base-Backbone interact. energy: -0.012 local terms energy: -155.913349 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -29.287 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.866 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -536.524170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.524170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.938660 (E_RNA) where: Base-Base interactions energy: -400.442 where: short stacking energy: -153.805 Base-Backbone interact. energy: 3.755 local terms energy: -140.252023 where: bonds (distance) C4'-P energy: -16.628 bonds (distance) P-C4' energy: -32.032 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -38.681 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -533.161881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.161881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.596120 (E_RNA) where: Base-Base interactions energy: -391.221 where: short stacking energy: -140.522 Base-Backbone interact. energy: -0.870 local terms energy: -142.504789 where: bonds (distance) C4'-P energy: -25.184 bonds (distance) P-C4' energy: -22.213 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -24.748 tors. eta vs tors. theta energy: -39.704 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -516.968075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.968075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.832987 (E_RNA) where: Base-Base interactions energy: -384.151 where: short stacking energy: -136.146 Base-Backbone interact. energy: -2.269 local terms energy: -132.692784 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -30.152 flat angles C4'-P-C4' energy: -20.499 flat angles P-C4'-P energy: -19.292 tors. eta vs tors. theta energy: -39.858 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -514.848759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.848759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.481365 (E_RNA) where: Base-Base interactions energy: -374.932 where: short stacking energy: -142.314 Base-Backbone interact. energy: -0.173 local terms energy: -142.376206 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -16.708 tors. eta vs tors. theta energy: -39.864 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -513.976134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.976134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.163888 (E_RNA) where: Base-Base interactions energy: -388.761 where: short stacking energy: -140.355 Base-Backbone interact. energy: 2.549 local terms energy: -128.952266 where: bonds (distance) C4'-P energy: -16.857 bonds (distance) P-C4' energy: -28.078 flat angles C4'-P-C4' energy: -31.190 flat angles P-C4'-P energy: -14.304 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -473.222282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.222282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.007979 (E_RNA) where: Base-Base interactions energy: -348.165 where: short stacking energy: -132.758 Base-Backbone interact. energy: -0.349 local terms energy: -129.493826 where: bonds (distance) C4'-P energy: -17.179 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -26.217 flat angles P-C4'-P energy: -21.594 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 4.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -491.835987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.835987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.692161 (E_RNA) where: Base-Base interactions energy: -362.473 where: short stacking energy: -140.235 Base-Backbone interact. energy: -0.385 local terms energy: -131.834703 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -17.770 flat angles C4'-P-C4' energy: -30.754 flat angles P-C4'-P energy: -22.773 tors. eta vs tors. theta energy: -38.998 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -597.235091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.235091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.385654 (E_RNA) where: Base-Base interactions energy: -433.295 where: short stacking energy: -163.153 Base-Backbone interact. energy: -0.002 local terms energy: -164.089137 where: bonds (distance) C4'-P energy: -30.565 bonds (distance) P-C4' energy: -27.669 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -24.057 tors. eta vs tors. theta energy: -50.180 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -586.613422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.613422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.084053 (E_RNA) where: Base-Base interactions energy: -432.405 where: short stacking energy: -168.656 Base-Backbone interact. energy: -0.117 local terms energy: -154.561428 where: bonds (distance) C4'-P energy: -16.659 bonds (distance) P-C4' energy: -27.478 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -586.113408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.113408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.282271 (E_RNA) where: Base-Base interactions energy: -425.178 where: short stacking energy: -165.162 Base-Backbone interact. energy: -0.042 local terms energy: -161.063253 where: bonds (distance) C4'-P energy: -30.589 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -33.379 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -48.986 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: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -529.996721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.996721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.323533 (E_RNA) where: Base-Base interactions energy: -393.163 where: short stacking energy: -143.671 Base-Backbone interact. energy: 2.314 local terms energy: -141.474342 where: bonds (distance) C4'-P energy: -23.542 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -35.499 flat angles P-C4'-P energy: -19.542 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -531.674037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.674037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.615897 (E_RNA) where: Base-Base interactions energy: -397.537 where: short stacking energy: -146.160 Base-Backbone interact. energy: 2.467 local terms energy: -137.546271 where: bonds (distance) C4'-P energy: -17.588 bonds (distance) P-C4' energy: -27.519 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -38.962 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -518.024206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.024206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.412008 (E_RNA) where: Base-Base interactions energy: -374.856 where: short stacking energy: -139.613 Base-Backbone interact. energy: -0.834 local terms energy: -142.722180 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -30.107 flat angles C4'-P-C4' energy: -30.744 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -35.940 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: 8 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -508.681939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.681939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.616600 (E_RNA) where: Base-Base interactions energy: -377.140 where: short stacking energy: -135.365 Base-Backbone interact. energy: -0.349 local terms energy: -133.349207 where: bonds (distance) C4'-P energy: -24.827 bonds (distance) P-C4' energy: -17.007 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -21.073 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.221 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -473.659457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.659457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.594560 (E_RNA) where: Base-Base interactions energy: -354.807 where: short stacking energy: -135.006 Base-Backbone interact. energy: 0.107 local terms energy: -123.775202 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -22.077 flat angles P-C4'-P energy: -10.300 tors. eta vs tors. theta energy: -37.505 Dist. restrs. and SS energy: 3.935 (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: 7 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -491.082902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.082902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.636337 (E_RNA) where: Base-Base interactions energy: -372.370 where: short stacking energy: -133.318 Base-Backbone interact. energy: 2.820 local terms energy: -124.085529 where: bonds (distance) C4'-P energy: -19.505 bonds (distance) P-C4' energy: -18.448 flat angles C4'-P-C4' energy: -28.914 flat angles P-C4'-P energy: -19.570 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 2.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -460.656126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.656126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.650316 (E_RNA) where: Base-Base interactions energy: -348.155 where: short stacking energy: -116.460 Base-Backbone interact. energy: -0.013 local terms energy: -116.482889 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -19.903 flat angles C4'-P-C4' energy: -31.543 flat angles P-C4'-P energy: -14.551 tors. eta vs tors. theta energy: -30.882 Dist. restrs. and SS energy: 3.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -597.113227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.113227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.226621 (E_RNA) where: Base-Base interactions energy: -429.619 where: short stacking energy: -165.946 Base-Backbone interact. energy: -0.005 local terms energy: -167.636688 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.113 (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: 4 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -589.731530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.731530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.223927 (E_RNA) where: Base-Base interactions energy: -427.111 where: short stacking energy: -164.167 Base-Backbone interact. energy: -0.002 local terms energy: -163.111251 where: bonds (distance) C4'-P energy: -34.477 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -48.998 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: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -590.759486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.759486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.882769 (E_RNA) where: Base-Base interactions energy: -433.766 where: short stacking energy: -167.144 Base-Backbone interact. energy: -0.002 local terms energy: -157.114918 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -48.995 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: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -531.994875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.994875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.333724 (E_RNA) where: Base-Base interactions energy: -393.553 where: short stacking energy: -143.036 Base-Backbone interact. energy: -0.087 local terms energy: -138.693720 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -25.336 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -37.128 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -533.199732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.199732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.022071 (E_RNA) where: Base-Base interactions energy: -383.023 where: short stacking energy: -140.951 Base-Backbone interact. energy: 0.198 local terms energy: -152.259566 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -20.433 flat angles C4'-P-C4' energy: -35.517 flat angles P-C4'-P energy: -25.279 tors. eta vs tors. theta energy: -41.364 Dist. restrs. and SS energy: 1.822 (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: 2 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -519.131215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.131215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.012026 (E_RNA) where: Base-Base interactions energy: -387.402 where: short stacking energy: -147.827 Base-Backbone interact. energy: 1.144 local terms energy: -133.753707 where: bonds (distance) C4'-P energy: -20.426 bonds (distance) P-C4' energy: -26.784 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -18.355 tors. eta vs tors. theta energy: -37.861 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -521.916308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.916308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.662517 (E_RNA) where: Base-Base interactions energy: -382.113 where: short stacking energy: -136.898 Base-Backbone interact. energy: 0.797 local terms energy: -143.345562 where: bonds (distance) C4'-P energy: -23.899 bonds (distance) P-C4' energy: -21.531 flat angles C4'-P-C4' energy: -31.347 flat angles P-C4'-P energy: -23.850 tors. eta vs tors. theta energy: -42.718 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -473.526180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.526180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.761413 (E_RNA) where: Base-Base interactions energy: -349.229 where: short stacking energy: -127.938 Base-Backbone interact. energy: 1.167 local terms energy: -126.699564 where: bonds (distance) C4'-P energy: -22.792 bonds (distance) P-C4' energy: -17.807 flat angles C4'-P-C4' energy: -29.881 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -490.170830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.170830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.961445 (E_RNA) where: Base-Base interactions energy: -364.954 where: short stacking energy: -129.614 Base-Backbone interact. energy: -0.681 local terms energy: -129.326368 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -26.349 flat angles P-C4'-P energy: -18.738 tors. eta vs tors. theta energy: -37.527 Dist. restrs. and SS energy: 4.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -452.205914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.205914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.532902 (E_RNA) where: Base-Base interactions energy: -349.819 where: short stacking energy: -129.183 Base-Backbone interact. energy: -0.268 local terms energy: -106.446165 where: bonds (distance) C4'-P energy: -9.760 bonds (distance) P-C4' energy: -17.851 flat angles C4'-P-C4' energy: -28.925 flat angles P-C4'-P energy: -15.852 tors. eta vs tors. theta energy: -34.058 Dist. restrs. and SS energy: 4.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -602.535266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.535266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.802301 (E_RNA) where: Base-Base interactions energy: -431.939 where: short stacking energy: -170.113 Base-Backbone interact. energy: -0.002 local terms energy: -170.861503 where: bonds (distance) C4'-P energy: -28.645 bonds (distance) P-C4' energy: -30.830 flat angles C4'-P-C4' energy: -32.238 flat angles P-C4'-P energy: -26.926 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -590.798391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.798391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.192719 (E_RNA) where: Base-Base interactions energy: -428.923 where: short stacking energy: -165.222 Base-Backbone interact. energy: -0.001 local terms energy: -162.269045 where: bonds (distance) C4'-P energy: -30.011 bonds (distance) P-C4' energy: -27.918 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -49.053 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -583.848663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.848663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.077289 (E_RNA) where: Base-Base interactions energy: -431.824 where: short stacking energy: -162.642 Base-Backbone interact. energy: -0.006 local terms energy: -152.347581 where: bonds (distance) C4'-P energy: -25.637 bonds (distance) P-C4' energy: -20.498 flat angles C4'-P-C4' energy: -35.273 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -48.670 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.099 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -525.953936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.953936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.744839 (E_RNA) where: Base-Base interactions energy: -388.595 where: short stacking energy: -139.998 Base-Backbone interact. energy: -0.379 local terms energy: -137.771139 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -20.342 tors. eta vs tors. theta energy: -39.800 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -520.413115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.413115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.552676 (E_RNA) where: Base-Base interactions energy: -380.863 where: short stacking energy: -145.701 Base-Backbone interact. energy: 2.784 local terms energy: -144.472899 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -22.855 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.331 tors. eta vs tors. theta energy: -42.038 Dist. restrs. and SS energy: 2.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -525.036089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.036089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.544226 (E_RNA) where: Base-Base interactions energy: -379.160 where: short stacking energy: -140.589 Base-Backbone interact. energy: -0.456 local terms energy: -146.928460 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -24.259 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -26.876 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -515.080319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.080319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.913733 (E_RNA) where: Base-Base interactions energy: -381.718 where: short stacking energy: -142.720 Base-Backbone interact. energy: -0.147 local terms energy: -134.048879 where: bonds (distance) C4'-P energy: -23.567 bonds (distance) P-C4' energy: -22.299 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -20.951 tors. eta vs tors. theta energy: -38.730 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -488.522450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.522450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.285825 (E_RNA) where: Base-Base interactions energy: -365.411 where: short stacking energy: -139.772 Base-Backbone interact. energy: -0.819 local terms energy: -126.054920 where: bonds (distance) C4'-P energy: -20.963 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -26.804 flat angles P-C4'-P energy: -15.660 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 3.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -469.072403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.072403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.797115 (E_RNA) where: Base-Base interactions energy: -343.704 where: short stacking energy: -123.080 Base-Backbone interact. energy: 0.069 local terms energy: -129.161496 where: bonds (distance) C4'-P energy: -28.345 bonds (distance) P-C4' energy: -23.630 flat angles C4'-P-C4' energy: -27.702 flat angles P-C4'-P energy: -14.746 tors. eta vs tors. theta energy: -34.738 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -468.682762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.682762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.335573 (E_RNA) where: Base-Base interactions energy: -343.220 where: short stacking energy: -123.636 Base-Backbone interact. energy: 0.106 local terms energy: -128.221643 where: bonds (distance) C4'-P energy: -21.216 bonds (distance) P-C4' energy: -22.068 flat angles C4'-P-C4' energy: -31.269 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -33.680 Dist. restrs. and SS energy: 2.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -599.766566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.766566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.170715 (E_RNA) where: Base-Base interactions energy: -439.078 where: short stacking energy: -167.255 Base-Backbone interact. energy: -0.041 local terms energy: -161.051681 where: bonds (distance) C4'-P energy: -22.405 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -52.570 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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -597.041062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.041062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.185637 (E_RNA) where: Base-Base interactions energy: -431.073 where: short stacking energy: -167.066 Base-Backbone interact. energy: -0.008 local terms energy: -166.104801 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -24.855 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -579.850116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.850116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.203640 (E_RNA) where: Base-Base interactions energy: -422.975 where: short stacking energy: -163.037 Base-Backbone interact. energy: -0.022 local terms energy: -157.207103 where: bonds (distance) C4'-P energy: -28.677 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -22.862 tors. eta vs tors. theta energy: -48.208 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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -534.462699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.462699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.694792 (E_RNA) where: Base-Base interactions energy: -384.432 where: short stacking energy: -140.495 Base-Backbone interact. energy: -0.699 local terms energy: -151.200442 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -30.502 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -24.947 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -537.177961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.177961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.062694 (E_RNA) where: Base-Base interactions energy: -397.705 where: short stacking energy: -150.121 Base-Backbone interact. energy: 1.098 local terms energy: -143.604992 where: bonds (distance) C4'-P energy: -24.724 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -39.398 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.149 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -527.053573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.053573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.736817 (E_RNA) where: Base-Base interactions energy: -386.555 where: short stacking energy: -147.058 Base-Backbone interact. energy: 1.029 local terms energy: -142.210938 where: bonds (distance) C4'-P energy: -24.992 bonds (distance) P-C4' energy: -27.135 flat angles C4'-P-C4' energy: -28.929 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -38.939 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: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -482.993183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.993183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.988232 (E_RNA) where: Base-Base interactions energy: -371.084 where: short stacking energy: -126.840 Base-Backbone interact. energy: 1.994 local terms energy: -116.898669 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -21.114 flat angles C4'-P-C4' energy: -23.338 flat angles P-C4'-P energy: -16.552 tors. eta vs tors. theta energy: -31.214 Dist. restrs. and SS energy: 2.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -486.966959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.966959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.155009 (E_RNA) where: Base-Base interactions energy: -364.584 where: short stacking energy: -144.227 Base-Backbone interact. energy: -0.698 local terms energy: -125.872633 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -28.166 flat angles C4'-P-C4' energy: -22.875 flat angles P-C4'-P energy: -17.117 tors. eta vs tors. theta energy: -37.499 Dist. restrs. and SS energy: 4.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -469.993919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.993919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.840007 (E_RNA) where: Base-Base interactions energy: -357.177 where: short stacking energy: -121.113 Base-Backbone interact. energy: -0.177 local terms energy: -113.485954 where: bonds (distance) C4'-P energy: -15.829 bonds (distance) P-C4' energy: -22.887 flat angles C4'-P-C4' energy: -26.440 flat angles P-C4'-P energy: -14.673 tors. eta vs tors. theta energy: -33.656 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -460.993615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.993615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.018791 (E_RNA) where: Base-Base interactions energy: -356.443 where: short stacking energy: -127.390 Base-Backbone interact. energy: -0.175 local terms energy: -107.401441 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -15.973 flat angles C4'-P-C4' energy: -21.767 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -34.924 Dist. restrs. and SS energy: 3.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -593.241689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.241689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.915265 (E_RNA) where: Base-Base interactions energy: -437.068 where: short stacking energy: -168.711 Base-Backbone interact. energy: -0.289 local terms energy: -156.557740 where: bonds (distance) C4'-P energy: -25.754 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -22.814 tors. eta vs tors. theta energy: -48.980 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -591.091919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.091919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.465463 (E_RNA) where: Base-Base interactions energy: -430.059 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.001 local terms energy: -161.404863 where: bonds (distance) C4'-P energy: -25.008 bonds (distance) P-C4' energy: -28.456 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -22.321 tors. eta vs tors. theta energy: -51.479 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -586.814040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.814040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.919175 (E_RNA) where: Base-Base interactions energy: -426.471 where: short stacking energy: -167.446 Base-Backbone interact. energy: -0.006 local terms energy: -160.442699 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -26.532 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -528.066305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.066305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.271911 (E_RNA) where: Base-Base interactions energy: -391.328 where: short stacking energy: -148.253 Base-Backbone interact. energy: -1.274 local terms energy: -136.766139 where: bonds (distance) C4'-P energy: -25.645 bonds (distance) P-C4' energy: -25.221 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -18.060 tors. eta vs tors. theta energy: -40.278 Dist. restrs. and SS energy: 1.206 (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: 9 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -523.061070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.061070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.051998 (E_RNA) where: Base-Base interactions energy: -376.711 where: short stacking energy: -136.098 Base-Backbone interact. energy: -1.008 local terms energy: -147.342997 where: bonds (distance) C4'-P energy: -27.547 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -28.761 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -41.221 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -519.662743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.662743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.847479 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -142.028 Base-Backbone interact. energy: 1.275 local terms energy: -136.874247 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -25.754 flat angles P-C4'-P energy: -23.441 tors. eta vs tors. theta energy: -43.846 Dist. restrs. and SS energy: 2.185 (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: 3 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -514.288760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.288760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.188038 (E_RNA) where: Base-Base interactions energy: -377.602 where: short stacking energy: -143.977 Base-Backbone interact. energy: -1.444 local terms energy: -140.142066 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -24.282 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -40.885 Dist. restrs. and SS energy: 4.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -495.792166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.792166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.249363 (E_RNA) where: Base-Base interactions energy: -375.295 where: short stacking energy: -139.487 Base-Backbone interact. energy: 2.223 local terms energy: -126.177454 where: bonds (distance) C4'-P energy: -13.905 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.463 flat angles P-C4'-P energy: -21.088 tors. eta vs tors. theta energy: -36.393 Dist. restrs. and SS energy: 3.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -487.050917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.050917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.571319 (E_RNA) where: Base-Base interactions energy: -363.742 where: short stacking energy: -128.721 Base-Backbone interact. energy: -0.027 local terms energy: -124.802337 where: bonds (distance) C4'-P energy: -20.781 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -17.578 tors. eta vs tors. theta energy: -35.666 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -458.759278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.759278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.769510 (E_RNA) where: Base-Base interactions energy: -349.048 where: short stacking energy: -126.508 Base-Backbone interact. energy: 0.396 local terms energy: -113.116824 where: bonds (distance) C4'-P energy: -19.793 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -19.288 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -35.842 Dist. restrs. and SS energy: 3.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -601.736332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.736332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.808728 (E_RNA) where: Base-Base interactions energy: -436.253 where: short stacking energy: -166.315 Base-Backbone interact. energy: -0.000 local terms energy: -165.555095 where: bonds (distance) C4'-P energy: -32.423 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -28.677 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -49.784 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: 1 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -587.464563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.464563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.714326 (E_RNA) where: Base-Base interactions energy: -422.140 where: short stacking energy: -162.396 Base-Backbone interact. energy: -0.002 local terms energy: -165.572091 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -30.943 flat angles C4'-P-C4' energy: -30.988 flat angles P-C4'-P energy: -28.729 tors. eta vs tors. theta energy: -46.813 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: 4 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -589.228409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.228409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.525080 (E_RNA) where: Base-Base interactions energy: -427.069 where: short stacking energy: -158.246 Base-Backbone interact. energy: -0.007 local terms energy: -162.559089 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -34.053 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -532.040924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.040924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.809551 (E_RNA) where: Base-Base interactions energy: -385.952 where: short stacking energy: -145.808 Base-Backbone interact. energy: 0.038 local terms energy: -148.356328 where: bonds (distance) C4'-P energy: -25.376 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -20.323 tors. eta vs tors. theta energy: -41.362 Dist. restrs. and SS energy: 1.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.461 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -535.978143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.978143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.824001 (E_RNA) where: Base-Base interactions energy: -397.573 where: short stacking energy: -146.640 Base-Backbone interact. energy: 1.263 local terms energy: -141.049491 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -32.269 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -37.494 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.535 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -516.902190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.902190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.045826 (E_RNA) where: Base-Base interactions energy: -381.739 where: short stacking energy: -139.454 Base-Backbone interact. energy: 4.601 local terms energy: -139.907123 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -20.564 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -41.764 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -506.400351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.400351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.622010 (E_RNA) where: Base-Base interactions energy: -373.790 where: short stacking energy: -140.658 Base-Backbone interact. energy: -0.399 local terms energy: -135.432758 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.927 flat angles C4'-P-C4' energy: -28.288 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -34.407 Dist. restrs. and SS energy: 3.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -499.531216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.531216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.441959 (E_RNA) where: Base-Base interactions energy: -359.225 where: short stacking energy: -132.225 Base-Backbone interact. energy: 1.124 local terms energy: -142.341515 where: bonds (distance) C4'-P energy: -20.715 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -31.518 flat angles P-C4'-P energy: -20.489 tors. eta vs tors. theta energy: -39.265 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: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -478.449695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.449695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.919376 (E_RNA) where: Base-Base interactions energy: -351.491 where: short stacking energy: -131.850 Base-Backbone interact. energy: 1.978 local terms energy: -132.406347 where: bonds (distance) C4'-P energy: -24.244 bonds (distance) P-C4' energy: -30.374 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -15.573 tors. eta vs tors. theta energy: -32.509 Dist. restrs. and SS energy: 3.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -478.652856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.652856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.502440 (E_RNA) where: Base-Base interactions energy: -360.585 where: short stacking energy: -139.956 Base-Backbone interact. energy: 3.613 local terms energy: -124.529967 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -22.701 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 2.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -597.939422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.939422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.046910 (E_RNA) where: Base-Base interactions energy: -441.015 where: short stacking energy: -169.224 Base-Backbone interact. energy: -0.243 local terms energy: -156.788890 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -29.342 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.801 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: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -591.112035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.112035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.551109 (E_RNA) where: Base-Base interactions energy: -423.304 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.129 local terms energy: -168.117621 where: bonds (distance) C4'-P energy: -30.850 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -29.986 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -572.125678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.125678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.515624 (E_RNA) where: Base-Base interactions energy: -413.865 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.041 local terms energy: -158.608773 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -33.656 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -47.762 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: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -526.844987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.844987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.130366 (E_RNA) where: Base-Base interactions energy: -389.087 where: short stacking energy: -139.657 Base-Backbone interact. energy: 1.021 local terms energy: -139.064423 where: bonds (distance) C4'-P energy: -17.532 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -23.782 tors. eta vs tors. theta energy: -38.221 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: 191 Temperature: 1.100000 Total energy: -526.443765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.443765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.099816 (E_RNA) where: Base-Base interactions energy: -386.328 where: short stacking energy: -146.325 Base-Backbone interact. energy: 1.261 local terms energy: -143.032572 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -39.619 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: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -531.195375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.195375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.432367 (E_RNA) where: Base-Base interactions energy: -380.620 where: short stacking energy: -139.760 Base-Backbone interact. energy: 0.732 local terms energy: -151.545023 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -24.061 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -24.970 tors. eta vs tors. theta energy: -43.288 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: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -500.336870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.336870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.654107 (E_RNA) where: Base-Base interactions energy: -376.084 where: short stacking energy: -142.323 Base-Backbone interact. energy: 1.367 local terms energy: -130.936472 where: bonds (distance) C4'-P energy: -20.065 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -38.716 Dist. restrs. and SS energy: 5.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -492.710042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.710042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.540189 (E_RNA) where: Base-Base interactions energy: -349.286 where: short stacking energy: -133.578 Base-Backbone interact. energy: 0.341 local terms energy: -147.595527 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -27.464 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -23.107 tors. eta vs tors. theta energy: -40.708 Dist. restrs. and SS energy: 3.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -500.064930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.064930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.056673 (E_RNA) where: Base-Base interactions energy: -378.078 where: short stacking energy: -146.610 Base-Backbone interact. energy: 2.328 local terms energy: -125.306671 where: bonds (distance) C4'-P energy: -17.215 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -17.572 tors. eta vs tors. theta energy: -37.368 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -481.361511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.361511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.208005 (E_RNA) where: Base-Base interactions energy: -354.953 where: short stacking energy: -132.043 Base-Backbone interact. energy: 1.703 local terms energy: -130.957852 where: bonds (distance) C4'-P energy: -17.879 bonds (distance) P-C4' energy: -25.380 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -40.473 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -596.966388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.966388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.424344 (E_RNA) where: Base-Base interactions energy: -434.027 where: short stacking energy: -164.435 Base-Backbone interact. energy: -0.001 local terms energy: -163.396490 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -589.062893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.062893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.546440 (E_RNA) where: Base-Base interactions energy: -434.644 where: short stacking energy: -166.427 Base-Backbone interact. energy: -0.004 local terms energy: -154.897951 where: bonds (distance) C4'-P energy: -27.712 bonds (distance) P-C4' energy: -27.185 flat angles C4'-P-C4' energy: -27.832 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -50.213 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: 1 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -576.943402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.943402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.364733 (E_RNA) where: Base-Base interactions energy: -431.358 where: short stacking energy: -165.051 Base-Backbone interact. energy: -0.223 local terms energy: -145.784169 where: bonds (distance) C4'-P energy: -28.495 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -28.430 flat angles P-C4'-P energy: -13.452 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -536.520408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.520408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.676449 (E_RNA) where: Base-Base interactions energy: -393.311 where: short stacking energy: -147.881 Base-Backbone interact. energy: -1.746 local terms energy: -142.619112 where: bonds (distance) C4'-P energy: -26.081 bonds (distance) P-C4' energy: -27.800 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -40.258 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -531.756952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.756952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.120499 (E_RNA) where: Base-Base interactions energy: -391.343 where: short stacking energy: -141.681 Base-Backbone interact. energy: -1.373 local terms energy: -141.405189 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.023 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -20.694 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -527.720445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.720445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.356171 (E_RNA) where: Base-Base interactions energy: -394.467 where: short stacking energy: -155.076 Base-Backbone interact. energy: 0.825 local terms energy: -134.985905 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -28.389 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -38.533 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.272 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -497.442550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.442550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.835168 (E_RNA) where: Base-Base interactions energy: -355.229 where: short stacking energy: -130.714 Base-Backbone interact. energy: -0.299 local terms energy: -144.306978 where: bonds (distance) C4'-P energy: -21.218 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -42.700 Dist. restrs. and SS energy: 2.393 (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: 10 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -469.208894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.208894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.668446 (E_RNA) where: Base-Base interactions energy: -344.408 where: short stacking energy: -130.653 Base-Backbone interact. energy: 0.050 local terms energy: -129.309824 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -22.134 flat angles C4'-P-C4' energy: -26.579 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -39.640 Dist. restrs. and SS energy: 4.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -503.628603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.628603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.498992 (E_RNA) where: Base-Base interactions energy: -369.809 where: short stacking energy: -131.290 Base-Backbone interact. energy: 0.186 local terms energy: -134.875903 where: bonds (distance) C4'-P energy: -27.702 bonds (distance) P-C4' energy: -22.537 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -39.165 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -472.450553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.450553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.703088 (E_RNA) where: Base-Base interactions energy: -351.532 where: short stacking energy: -132.484 Base-Backbone interact. energy: -0.517 local terms energy: -124.653738 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -19.401 flat angles C4'-P-C4' energy: -24.521 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -35.007 Dist. restrs. and SS energy: 4.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -592.067919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.067919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.164485 (E_RNA) where: Base-Base interactions energy: -433.763 where: short stacking energy: -165.085 Base-Backbone interact. energy: -0.034 local terms energy: -158.366920 where: bonds (distance) C4'-P energy: -28.102 bonds (distance) P-C4' energy: -25.249 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -590.823255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.823255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.742967 (E_RNA) where: Base-Base interactions energy: -426.044 where: short stacking energy: -169.456 Base-Backbone interact. energy: -0.008 local terms energy: -166.251979 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -31.973 flat angles C4'-P-C4' energy: -33.627 flat angles P-C4'-P energy: -23.297 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.561 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -572.616608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.616608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.964650 (E_RNA) where: Base-Base interactions energy: -407.227 where: short stacking energy: -152.670 Base-Backbone interact. energy: 0.174 local terms energy: -166.911410 where: bonds (distance) C4'-P energy: -28.937 bonds (distance) P-C4' energy: -32.324 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -50.365 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -548.141687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.141687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.289044 (E_RNA) where: Base-Base interactions energy: -397.664 where: short stacking energy: -147.761 Base-Backbone interact. energy: -0.844 local terms energy: -150.781424 where: bonds (distance) C4'-P energy: -28.272 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -32.529 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -44.324 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -527.819094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.819094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.159797 (E_RNA) where: Base-Base interactions energy: -391.140 where: short stacking energy: -138.654 Base-Backbone interact. energy: 0.319 local terms energy: -137.338789 where: bonds (distance) C4'-P energy: -24.740 bonds (distance) P-C4' energy: -20.617 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -41.980 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -526.058226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.058226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.537675 (E_RNA) where: Base-Base interactions energy: -378.504 where: short stacking energy: -141.941 Base-Backbone interact. energy: -0.662 local terms energy: -151.371435 where: bonds (distance) C4'-P energy: -26.420 bonds (distance) P-C4' energy: -30.164 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -22.127 tors. eta vs tors. theta energy: -40.925 Dist. restrs. and SS energy: 4.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -503.815664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.815664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.977384 (E_RNA) where: Base-Base interactions energy: -373.257 where: short stacking energy: -143.536 Base-Backbone interact. energy: -1.132 local terms energy: -132.713241 where: bonds (distance) C4'-P energy: -20.854 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -17.350 tors. eta vs tors. theta energy: -36.800 Dist. restrs. and SS energy: 2.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.125 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -494.880928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.880928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.823157 (E_RNA) where: Base-Base interactions energy: -376.274 where: short stacking energy: -137.203 Base-Backbone interact. energy: 5.491 local terms energy: -125.039683 where: bonds (distance) C4'-P energy: -12.327 bonds (distance) P-C4' energy: -24.900 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -22.524 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -477.897077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.897077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.081707 (E_RNA) where: Base-Base interactions energy: -351.914 where: short stacking energy: -128.461 Base-Backbone interact. energy: -0.028 local terms energy: -129.139231 where: bonds (distance) C4'-P energy: -30.040 bonds (distance) P-C4' energy: -25.663 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -36.943 Dist. restrs. and SS energy: 3.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -460.108958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.108958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.977751 (E_RNA) where: Base-Base interactions energy: -338.912 where: short stacking energy: -138.219 Base-Backbone interact. energy: 2.784 local terms energy: -131.849949 where: bonds (distance) C4'-P energy: -22.231 bonds (distance) P-C4' energy: -17.265 flat angles C4'-P-C4' energy: -33.542 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -37.236 Dist. restrs. and SS energy: 7.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -609.100210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.100210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.401110 (E_RNA) where: Base-Base interactions energy: -437.141 where: short stacking energy: -169.112 Base-Backbone interact. energy: -0.001 local terms energy: -173.261348 where: bonds (distance) C4'-P energy: -27.166 bonds (distance) P-C4' energy: -31.811 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -28.874 tors. eta vs tors. theta energy: -50.459 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.002 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -586.904261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.904261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.173684 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -167.077 Base-Backbone interact. energy: -0.002 local terms energy: -159.250375 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -48.889 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: 1 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -586.013256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.013256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.239754 (E_RNA) where: Base-Base interactions energy: -429.247 where: short stacking energy: -163.469 Base-Backbone interact. energy: -0.005 local terms energy: -156.988574 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -32.257 flat angles C4'-P-C4' energy: -33.078 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -521.211492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.211492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.628717 (E_RNA) where: Base-Base interactions energy: -390.982 where: short stacking energy: -144.575 Base-Backbone interact. energy: -0.892 local terms energy: -132.755532 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -19.854 tors. eta vs tors. theta energy: -42.923 Dist. restrs. and SS energy: 3.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -540.211728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.211728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.258781 (E_RNA) where: Base-Base interactions energy: -400.638 where: short stacking energy: -146.324 Base-Backbone interact. energy: 0.240 local terms energy: -140.861132 where: bonds (distance) C4'-P energy: -26.438 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -32.724 flat angles P-C4'-P energy: -19.352 tors. eta vs tors. theta energy: -39.504 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -512.015017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.015017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.670634 (E_RNA) where: Base-Base interactions energy: -388.808 where: short stacking energy: -140.841 Base-Backbone interact. energy: 4.215 local terms energy: -128.077357 where: bonds (distance) C4'-P energy: -21.814 bonds (distance) P-C4' energy: -16.930 flat angles C4'-P-C4' energy: -27.326 flat angles P-C4'-P energy: -22.386 tors. eta vs tors. theta energy: -39.621 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -509.874960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.874960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.549300 (E_RNA) where: Base-Base interactions energy: -386.352 where: short stacking energy: -139.111 Base-Backbone interact. energy: 2.987 local terms energy: -127.184297 where: bonds (distance) C4'-P energy: -20.553 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -23.325 flat angles P-C4'-P energy: -19.688 tors. eta vs tors. theta energy: -35.975 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -483.634116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.634116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.060468 (E_RNA) where: Base-Base interactions energy: -372.244 where: short stacking energy: -124.027 Base-Backbone interact. energy: 2.309 local terms energy: -115.125345 where: bonds (distance) C4'-P energy: -18.240 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -27.353 flat angles P-C4'-P energy: -13.765 tors. eta vs tors. theta energy: -34.041 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -486.927688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.927688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.520980 (E_RNA) where: Base-Base interactions energy: -368.125 where: short stacking energy: -134.919 Base-Backbone interact. energy: 0.759 local terms energy: -123.154831 where: bonds (distance) C4'-P energy: -21.653 bonds (distance) P-C4' energy: -21.844 flat angles C4'-P-C4' energy: -26.208 flat angles P-C4'-P energy: -16.653 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 3.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -476.549880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.549880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.974376 (E_RNA) where: Base-Base interactions energy: -348.732 where: short stacking energy: -127.135 Base-Backbone interact. energy: 0.044 local terms energy: -132.286165 where: bonds (distance) C4'-P energy: -27.841 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -29.288 flat angles P-C4'-P energy: -16.865 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 4.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -599.368926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.368926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.391097 (E_RNA) where: Base-Base interactions energy: -436.476 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.468 local terms energy: -162.446941 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -50.448 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: 1 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -591.613325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.613325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.838807 (E_RNA) where: Base-Base interactions energy: -428.948 where: short stacking energy: -164.519 Base-Backbone interact. energy: -0.070 local terms energy: -162.820642 where: bonds (distance) C4'-P energy: -20.845 bonds (distance) P-C4' energy: -33.174 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -50.468 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: 4 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -582.546405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.546405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.022955 (E_RNA) where: Base-Base interactions energy: -419.360 where: short stacking energy: -164.843 Base-Backbone interact. energy: -0.006 local terms energy: -163.657223 where: bonds (distance) C4'-P energy: -28.308 bonds (distance) P-C4' energy: -33.030 flat angles C4'-P-C4' energy: -32.530 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -537.144183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.144183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.862194 (E_RNA) where: Base-Base interactions energy: -390.266 where: short stacking energy: -147.967 Base-Backbone interact. energy: -0.659 local terms energy: -146.937350 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -44.325 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -532.202662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.202662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.497029 (E_RNA) where: Base-Base interactions energy: -391.588 where: short stacking energy: -142.708 Base-Backbone interact. energy: -0.411 local terms energy: -141.497799 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -34.197 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -39.891 Dist. restrs. and SS energy: 1.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -510.845795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.845795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.758717 (E_RNA) where: Base-Base interactions energy: -383.463 where: short stacking energy: -137.991 Base-Backbone interact. energy: -0.593 local terms energy: -127.702636 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -18.392 flat angles C4'-P-C4' energy: -29.960 flat angles P-C4'-P energy: -16.814 tors. eta vs tors. theta energy: -38.262 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: 7, replica: 7 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -509.715422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.715422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.100120 (E_RNA) where: Base-Base interactions energy: -362.593 where: short stacking energy: -134.654 Base-Backbone interact. energy: 0.563 local terms energy: -148.070455 where: bonds (distance) C4'-P energy: -24.673 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -28.657 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -495.609541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.609541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.957530 (E_RNA) where: Base-Base interactions energy: -360.124 where: short stacking energy: -132.775 Base-Backbone interact. energy: 0.000 local terms energy: -137.833286 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -25.637 flat angles P-C4'-P energy: -20.222 tors. eta vs tors. theta energy: -37.682 Dist. restrs. and SS energy: 2.348 (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: 8 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -478.102933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.102933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.350762 (E_RNA) where: Base-Base interactions energy: -365.740 where: short stacking energy: -133.476 Base-Backbone interact. energy: -0.107 local terms energy: -117.538914 where: bonds (distance) C4'-P energy: -19.249 bonds (distance) P-C4' energy: -15.067 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -20.207 tors. eta vs tors. theta energy: -34.984 Dist. restrs. and SS energy: 4.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -479.106528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.106528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.883722 (E_RNA) where: Base-Base interactions energy: -347.616 where: short stacking energy: -131.021 Base-Backbone interact. energy: 1.496 local terms energy: -135.763518 where: bonds (distance) C4'-P energy: -18.629 bonds (distance) P-C4' energy: -26.701 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 2.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -597.504904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.504904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.753572 (E_RNA) where: Base-Base interactions energy: -432.695 where: short stacking energy: -166.508 Base-Backbone interact. energy: -0.239 local terms energy: -164.819802 where: bonds (distance) C4'-P energy: -31.782 bonds (distance) P-C4' energy: -24.111 flat angles C4'-P-C4' energy: -33.513 flat angles P-C4'-P energy: -22.742 tors. eta vs tors. theta energy: -52.671 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -592.436014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.436014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.684203 (E_RNA) where: Base-Base interactions energy: -431.277 where: short stacking energy: -164.193 Base-Backbone interact. energy: -0.008 local terms energy: -161.398773 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -52.269 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -577.742482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.742482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.904943 (E_RNA) where: Base-Base interactions energy: -418.375 where: short stacking energy: -159.721 Base-Backbone interact. energy: -0.000 local terms energy: -160.462102 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -25.086 flat angles C4'-P-C4' energy: -30.182 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -52.549 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.933 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -543.291917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.291917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.785381 (E_RNA) where: Base-Base interactions energy: -403.170 where: short stacking energy: -148.590 Base-Backbone interact. energy: -1.804 local terms energy: -140.011016 where: bonds (distance) C4'-P energy: -22.124 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -30.203 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -41.177 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -533.941860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.941860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.588878 (E_RNA) where: Base-Base interactions energy: -404.389 where: short stacking energy: -151.755 Base-Backbone interact. energy: -0.089 local terms energy: -130.110496 where: bonds (distance) C4'-P energy: -17.282 bonds (distance) P-C4' energy: -24.521 flat angles C4'-P-C4' energy: -32.619 flat angles P-C4'-P energy: -16.397 tors. eta vs tors. theta energy: -39.292 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: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -533.194945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.194945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.018167 (E_RNA) where: Base-Base interactions energy: -382.767 where: short stacking energy: -132.450 Base-Backbone interact. energy: -1.473 local terms energy: -149.778205 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -32.122 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -38.715 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: 7 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -516.824621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.824621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.528261 (E_RNA) where: Base-Base interactions energy: -382.843 where: short stacking energy: -142.026 Base-Backbone interact. energy: 4.528 local terms energy: -139.213028 where: bonds (distance) C4'-P energy: -27.192 bonds (distance) P-C4' energy: -21.797 flat angles C4'-P-C4' energy: -28.252 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -492.076976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.076976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.637668 (E_RNA) where: Base-Base interactions energy: -357.845 where: short stacking energy: -133.995 Base-Backbone interact. energy: -0.201 local terms energy: -139.592357 where: bonds (distance) C4'-P energy: -24.295 bonds (distance) P-C4' energy: -27.985 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 5.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -485.934189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.934189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.700606 (E_RNA) where: Base-Base interactions energy: -375.286 where: short stacking energy: -136.230 Base-Backbone interact. energy: 1.170 local terms energy: -115.584351 where: bonds (distance) C4'-P energy: -18.798 bonds (distance) P-C4' energy: -16.472 flat angles C4'-P-C4' energy: -27.769 flat angles P-C4'-P energy: -17.065 tors. eta vs tors. theta energy: -35.481 Dist. restrs. and SS energy: 3.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -462.347052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.347052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.368566 (E_RNA) where: Base-Base interactions energy: -354.125 where: short stacking energy: -129.078 Base-Backbone interact. energy: -0.772 local terms energy: -111.471357 where: bonds (distance) C4'-P energy: -14.460 bonds (distance) P-C4' energy: -20.422 flat angles C4'-P-C4' energy: -28.508 flat angles P-C4'-P energy: -14.649 tors. eta vs tors. theta energy: -33.432 Dist. restrs. and SS energy: 4.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -596.297935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.297935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.438434 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -165.041 Base-Backbone interact. energy: -0.001 local terms energy: -167.539630 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -30.468 flat angles C4'-P-C4' energy: -32.709 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.513 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -588.243347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.243347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.526621 (E_RNA) where: Base-Base interactions energy: -423.267 where: short stacking energy: -165.695 Base-Backbone interact. energy: -0.633 local terms energy: -165.002578 where: bonds (distance) C4'-P energy: -29.565 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -32.459 flat angles P-C4'-P energy: -25.762 tors. eta vs tors. theta energy: -49.607 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -577.448567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.448567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.749443 (E_RNA) where: Base-Base interactions energy: -424.900 where: short stacking energy: -163.106 Base-Backbone interact. energy: -0.144 local terms energy: -153.034975 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -28.699 flat angles P-C4'-P energy: -20.317 tors. eta vs tors. theta energy: -50.709 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -533.871154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.871154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.235324 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -144.702 Base-Backbone interact. energy: 0.373 local terms energy: -145.456615 where: bonds (distance) C4'-P energy: -29.147 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -524.835673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.835673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.995878 (E_RNA) where: Base-Base interactions energy: -387.808 where: short stacking energy: -140.881 Base-Backbone interact. energy: 3.114 local terms energy: -144.610323 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -26.817 flat angles P-C4'-P energy: -17.308 tors. eta vs tors. theta energy: -42.117 Dist. restrs. and SS energy: 3.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -524.096327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.096327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.231497 (E_RNA) where: Base-Base interactions energy: -387.782 where: short stacking energy: -138.076 Base-Backbone interact. energy: 0.612 local terms energy: -140.061580 where: bonds (distance) C4'-P energy: -20.382 bonds (distance) P-C4' energy: -26.540 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -40.517 Dist. restrs. and SS energy: 3.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -508.690261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.690261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.762238 (E_RNA) where: Base-Base interactions energy: -383.914 where: short stacking energy: -142.232 Base-Backbone interact. energy: 0.888 local terms energy: -127.736387 where: bonds (distance) C4'-P energy: -19.248 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -31.307 flat angles P-C4'-P energy: -17.079 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 2.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -491.557982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.557982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.879116 (E_RNA) where: Base-Base interactions energy: -357.154 where: short stacking energy: -125.804 Base-Backbone interact. energy: 3.030 local terms energy: -139.754727 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -28.544 flat angles P-C4'-P energy: -22.003 tors. eta vs tors. theta energy: -36.078 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -504.432813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.432813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.600838 (E_RNA) where: Base-Base interactions energy: -373.238 where: short stacking energy: -134.074 Base-Backbone interact. energy: 3.733 local terms energy: -136.095120 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -21.839 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -18.750 tors. eta vs tors. theta energy: -39.190 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -458.702532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.702532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.029354 (E_RNA) where: Base-Base interactions energy: -350.809 where: short stacking energy: -126.454 Base-Backbone interact. energy: -0.192 local terms energy: -111.142901 where: bonds (distance) C4'-P energy: -25.058 bonds (distance) P-C4' energy: -20.858 flat angles C4'-P-C4' energy: -25.923 flat angles P-C4'-P energy: -2.867 tors. eta vs tors. theta energy: -36.437 Dist. restrs. and SS energy: 2.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -593.067523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.067523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.386795 (E_RNA) where: Base-Base interactions energy: -438.057 where: short stacking energy: -171.492 Base-Backbone interact. energy: -0.576 local terms energy: -154.833168 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -30.497 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.080 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -596.913243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.913243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.177998 (E_RNA) where: Base-Base interactions energy: -428.714 where: short stacking energy: -163.288 Base-Backbone interact. energy: -0.001 local terms energy: -168.463016 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -30.900 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -49.398 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -592.460195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.460195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.840266 (E_RNA) where: Base-Base interactions energy: -430.323 where: short stacking energy: -165.272 Base-Backbone interact. energy: -0.077 local terms energy: -162.440311 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -29.405 flat angles C4'-P-C4' energy: -31.843 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -51.801 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -527.838463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.838463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.910153 (E_RNA) where: Base-Base interactions energy: -395.658 where: short stacking energy: -151.054 Base-Backbone interact. energy: -0.142 local terms energy: -133.109430 where: bonds (distance) C4'-P energy: -20.538 bonds (distance) P-C4' energy: -26.386 flat angles C4'-P-C4' energy: -27.325 flat angles P-C4'-P energy: -17.645 tors. eta vs tors. theta energy: -41.215 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -530.492545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.492545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.234281 (E_RNA) where: Base-Base interactions energy: -392.362 where: short stacking energy: -142.196 Base-Backbone interact. energy: 0.043 local terms energy: -140.915646 where: bonds (distance) C4'-P energy: -19.051 bonds (distance) P-C4' energy: -25.767 flat angles C4'-P-C4' energy: -32.591 flat angles P-C4'-P energy: -26.571 tors. eta vs tors. theta energy: -36.935 Dist. restrs. and SS energy: 2.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -521.024051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.024051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.750202 (E_RNA) where: Base-Base interactions energy: -381.783 where: short stacking energy: -135.003 Base-Backbone interact. energy: 0.016 local terms energy: -139.983694 where: bonds (distance) C4'-P energy: -24.455 bonds (distance) P-C4' energy: -25.358 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -37.049 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -494.794936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.794936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.159023 (E_RNA) where: Base-Base interactions energy: -369.858 where: short stacking energy: -138.472 Base-Backbone interact. energy: -1.266 local terms energy: -126.034913 where: bonds (distance) C4'-P energy: -18.435 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -13.988 tors. eta vs tors. theta energy: -39.734 Dist. restrs. and SS energy: 2.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -509.962148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.962148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.174259 (E_RNA) where: Base-Base interactions energy: -377.278 where: short stacking energy: -145.084 Base-Backbone interact. energy: 3.136 local terms energy: -137.031741 where: bonds (distance) C4'-P energy: -25.082 bonds (distance) P-C4' energy: -21.647 flat angles C4'-P-C4' energy: -24.177 flat angles P-C4'-P energy: -25.292 tors. eta vs tors. theta energy: -40.834 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -495.134506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.134506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.007455 (E_RNA) where: Base-Base interactions energy: -364.282 where: short stacking energy: -129.904 Base-Backbone interact. energy: 2.279 local terms energy: -136.574191 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -24.528 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -38.087 Dist. restrs. and SS energy: 2.873 (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: 5 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -487.154826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.154826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.328161 (E_RNA) where: Base-Base interactions energy: -360.904 where: short stacking energy: -134.941 Base-Backbone interact. energy: 0.463 local terms energy: -127.887774 where: bonds (distance) C4'-P energy: -20.861 bonds (distance) P-C4' energy: -23.123 flat angles C4'-P-C4' energy: -25.560 flat angles P-C4'-P energy: -18.225 tors. eta vs tors. theta energy: -40.118 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -595.308023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.308023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.529023 (E_RNA) where: Base-Base interactions energy: -439.756 where: short stacking energy: -169.283 Base-Backbone interact. energy: -0.001 local terms energy: -156.009033 where: bonds (distance) C4'-P energy: -28.896 bonds (distance) P-C4' energy: -26.617 flat angles C4'-P-C4' energy: -31.176 flat angles P-C4'-P energy: -20.413 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -592.269332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.269332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.749165 (E_RNA) where: Base-Base interactions energy: -425.458 where: short stacking energy: -168.710 Base-Backbone interact. energy: -0.001 local terms energy: -167.711906 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -24.078 tors. eta vs tors. theta energy: -50.790 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -580.064808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.064808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.522833 (E_RNA) where: Base-Base interactions energy: -432.582 where: short stacking energy: -166.818 Base-Backbone interact. energy: -0.001 local terms energy: -147.940326 where: bonds (distance) C4'-P energy: -26.362 bonds (distance) P-C4' energy: -17.541 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -555.403704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.403704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.673934 (E_RNA) where: Base-Base interactions energy: -404.965 where: short stacking energy: -145.483 Base-Backbone interact. energy: -0.758 local terms energy: -149.951484 where: bonds (distance) C4'-P energy: -27.396 bonds (distance) P-C4' energy: -27.324 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -520.432506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.432506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.314878 (E_RNA) where: Base-Base interactions energy: -385.609 where: short stacking energy: -140.875 Base-Backbone interact. energy: -0.351 local terms energy: -135.355645 where: bonds (distance) C4'-P energy: -26.612 bonds (distance) P-C4' energy: -17.056 flat angles C4'-P-C4' energy: -31.155 flat angles P-C4'-P energy: -20.801 tors. eta vs tors. theta energy: -39.732 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: 6, replica: 9 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -529.483201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.483201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.341362 (E_RNA) where: Base-Base interactions energy: -389.171 where: short stacking energy: -142.103 Base-Backbone interact. energy: 0.445 local terms energy: -141.614890 where: bonds (distance) C4'-P energy: -25.634 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -39.355 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: 7, replica: 10 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -500.491385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.491385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.571693 (E_RNA) where: Base-Base interactions energy: -365.297 where: short stacking energy: -137.612 Base-Backbone interact. energy: 2.888 local terms energy: -141.316658 where: bonds (distance) C4'-P energy: -25.967 bonds (distance) P-C4' energy: -23.940 flat angles C4'-P-C4' energy: -30.374 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -40.978 Dist. restrs. and SS energy: 3.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -514.048736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.048736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.672127 (E_RNA) where: Base-Base interactions energy: -379.161 where: short stacking energy: -137.327 Base-Backbone interact. energy: 2.017 local terms energy: -139.528154 where: bonds (distance) C4'-P energy: -21.404 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -24.631 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 2.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -453.762093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.762093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.672110 (E_RNA) where: Base-Base interactions energy: -343.693 where: short stacking energy: -121.428 Base-Backbone interact. energy: 1.129 local terms energy: -120.559060 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -11.198 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 5.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.451 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -481.149805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.149805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.563176 (E_RNA) where: Base-Base interactions energy: -354.967 where: short stacking energy: -134.965 Base-Backbone interact. energy: -0.313 local terms energy: -127.283735 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -22.412 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -38.483 Dist. restrs. and SS energy: 1.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -592.443883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.443883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.499425 (E_RNA) where: Base-Base interactions energy: -423.780 where: short stacking energy: -161.056 Base-Backbone interact. energy: -0.791 local terms energy: -167.953852 where: bonds (distance) C4'-P energy: -28.483 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.899 tors. eta vs tors. theta energy: -49.200 Dist. restrs. and SS energy: 0.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -590.070094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.070094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137463 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -169.344 Base-Backbone interact. energy: -0.044 local terms energy: -161.484248 where: bonds (distance) C4'-P energy: -25.154 bonds (distance) P-C4' energy: -30.409 flat angles C4'-P-C4' energy: -33.930 flat angles P-C4'-P energy: -24.121 tors. eta vs tors. theta energy: -47.869 Dist. restrs. and SS energy: 0.067 (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: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -548.289771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.289771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.727957 (E_RNA) where: Base-Base interactions energy: -398.965 where: short stacking energy: -149.527 Base-Backbone interact. energy: 0.788 local terms energy: -150.551160 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -28.323 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -40.420 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: 4, replica: 4 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -569.349903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.349903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.749880 (E_RNA) where: Base-Base interactions energy: -424.061 where: short stacking energy: -158.397 Base-Backbone interact. energy: -0.001 local terms energy: -145.726476 where: bonds (distance) C4'-P energy: -24.957 bonds (distance) P-C4' energy: -30.175 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -16.818 tors. eta vs tors. theta energy: -48.767 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -537.773051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.773051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.221850 (E_RNA) where: Base-Base interactions energy: -389.107 where: short stacking energy: -148.423 Base-Backbone interact. energy: 0.871 local terms energy: -149.985202 where: bonds (distance) C4'-P energy: -27.092 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -38.569 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: 6, replica: 9 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -529.066704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.066704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.824987 (E_RNA) where: Base-Base interactions energy: -388.399 where: short stacking energy: -143.090 Base-Backbone interact. energy: 0.227 local terms energy: -141.652899 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -30.567 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -38.191 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -520.481815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.481815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.927489 (E_RNA) where: Base-Base interactions energy: -384.905 where: short stacking energy: -138.785 Base-Backbone interact. energy: -0.784 local terms energy: -136.238463 where: bonds (distance) C4'-P energy: -18.906 bonds (distance) P-C4' energy: -29.325 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -19.122 tors. eta vs tors. theta energy: -37.994 Dist. restrs. and SS energy: 1.446 (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: 200 Temperature: 1.250000 Total energy: -486.877686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.877686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.335270 (E_RNA) where: Base-Base interactions energy: -359.712 where: short stacking energy: -129.540 Base-Backbone interact. energy: 0.912 local terms energy: -129.535531 where: bonds (distance) C4'-P energy: -23.354 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -23.501 flat angles P-C4'-P energy: -12.817 tors. eta vs tors. theta energy: -38.225 Dist. restrs. and SS energy: 1.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -440.913096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.913096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.386221 (E_RNA) where: Base-Base interactions energy: -326.534 where: short stacking energy: -117.584 Base-Backbone interact. energy: -0.647 local terms energy: -117.205491 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -14.465 flat angles C4'-P-C4' energy: -24.312 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -37.872 Dist. restrs. and SS energy: 3.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -469.055345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.055345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.969716 (E_RNA) where: Base-Base interactions energy: -351.030 where: short stacking energy: -133.209 Base-Backbone interact. energy: 0.491 local terms energy: -120.430635 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -33.871 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -594.896708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.896708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.196635 (E_RNA) where: Base-Base interactions energy: -430.087 where: short stacking energy: -164.172 Base-Backbone interact. energy: -0.001 local terms energy: -165.108605 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -26.440 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -25.973 tors. eta vs tors. theta energy: -50.539 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: 1 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -594.750040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.750040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.101003 (E_RNA) where: Base-Base interactions energy: -431.411 where: short stacking energy: -169.183 Base-Backbone interact. energy: -0.001 local terms energy: -163.689241 where: bonds (distance) C4'-P energy: -24.443 bonds (distance) P-C4' energy: -29.620 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -26.989 tors. eta vs tors. theta energy: -48.117 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -542.915222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.915222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.618769 (E_RNA) where: Base-Base interactions energy: -401.750 where: short stacking energy: -146.564 Base-Backbone interact. energy: -1.098 local terms energy: -140.771227 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -16.383 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -40.163 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -540.754320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.754320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.204709 (E_RNA) where: Base-Base interactions energy: -409.422 where: short stacking energy: -153.692 Base-Backbone interact. energy: 4.938 local terms energy: -136.720483 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -37.460 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -573.881839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.881839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.546072 (E_RNA) where: Base-Base interactions energy: -415.355 where: short stacking energy: -157.006 Base-Backbone interact. energy: -0.006 local terms energy: -159.430654 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.246 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -530.143285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.143285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.073236 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -147.778 Base-Backbone interact. energy: 5.262 local terms energy: -135.104851 where: bonds (distance) C4'-P energy: -16.068 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -39.080 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -530.400081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.400081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.043121 (E_RNA) where: Base-Base interactions energy: -388.200 where: short stacking energy: -146.502 Base-Backbone interact. energy: 0.026 local terms energy: -142.869192 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -33.726 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -22.462 tors. eta vs tors. theta energy: -38.696 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -451.983140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.983140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.569089 (E_RNA) where: Base-Base interactions energy: -330.795 where: short stacking energy: -109.443 Base-Backbone interact. energy: 1.759 local terms energy: -125.532451 where: bonds (distance) C4'-P energy: -19.208 bonds (distance) P-C4' energy: -27.028 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -18.909 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 2.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -489.771210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.771210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.222858 (E_RNA) where: Base-Base interactions energy: -360.322 where: short stacking energy: -132.371 Base-Backbone interact. energy: -0.183 local terms energy: -131.718323 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -27.862 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -33.032 Dist. restrs. and SS energy: 2.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -481.138399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.138399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.465175 (E_RNA) where: Base-Base interactions energy: -362.216 where: short stacking energy: -129.912 Base-Backbone interact. energy: 0.526 local terms energy: -120.775106 where: bonds (distance) C4'-P energy: -21.707 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -28.646 flat angles P-C4'-P energy: -11.763 tors. eta vs tors. theta energy: -34.839 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -601.980234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.980234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.103517 (E_RNA) where: Base-Base interactions energy: -434.307 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.004 local terms energy: -167.791906 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -52.357 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: 6 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -592.229175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.229175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.618507 (E_RNA) where: Base-Base interactions energy: -425.947 where: short stacking energy: -172.021 Base-Backbone interact. energy: -0.003 local terms energy: -166.668766 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -32.451 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -550.217595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.217595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803173 (E_RNA) where: Base-Base interactions energy: -398.033 where: short stacking energy: -146.109 Base-Backbone interact. energy: 0.411 local terms energy: -153.180905 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -31.014 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -42.471 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: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -533.721446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.721446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.909598 (E_RNA) where: Base-Base interactions energy: -392.147 where: short stacking energy: -144.544 Base-Backbone interact. energy: -0.925 local terms energy: -143.037083 where: bonds (distance) C4'-P energy: -28.516 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -43.172 Dist. restrs. and SS energy: 2.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -568.055038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.055038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.319012 (E_RNA) where: Base-Base interactions energy: -415.999 where: short stacking energy: -161.018 Base-Backbone interact. energy: -0.000 local terms energy: -153.222508 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -23.852 flat angles C4'-P-C4' energy: -27.956 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -530.333853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.333853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.688043 (E_RNA) where: Base-Base interactions energy: -387.626 where: short stacking energy: -143.104 Base-Backbone interact. energy: 0.156 local terms energy: -143.218867 where: bonds (distance) C4'-P energy: -25.490 bonds (distance) P-C4' energy: -27.684 flat angles C4'-P-C4' energy: -29.183 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -39.451 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: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -483.178884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.178884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.710164 (E_RNA) where: Base-Base interactions energy: -352.112 where: short stacking energy: -124.349 Base-Backbone interact. energy: -0.026 local terms energy: -131.572032 where: bonds (distance) C4'-P energy: -22.567 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -20.675 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -37.693 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: 9 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -503.888233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.888233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.630798 (E_RNA) where: Base-Base interactions energy: -380.329 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.596 local terms energy: -126.705562 where: bonds (distance) C4'-P energy: -22.973 bonds (distance) P-C4' energy: -21.534 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -21.147 tors. eta vs tors. theta energy: -35.979 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -486.610234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.610234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.221318 (E_RNA) where: Base-Base interactions energy: -352.764 where: short stacking energy: -127.689 Base-Backbone interact. energy: -1.162 local terms energy: -134.294714 where: bonds (distance) C4'-P energy: -15.123 bonds (distance) P-C4' energy: -28.956 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -458.480018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.480018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.520460 (E_RNA) where: Base-Base interactions energy: -333.507 where: short stacking energy: -134.622 Base-Backbone interact. energy: 0.375 local terms energy: -129.388913 where: bonds (distance) C4'-P energy: -21.605 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.539 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -33.878 Dist. restrs. and SS energy: 4.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -605.264563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.264563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.780437 (E_RNA) where: Base-Base interactions energy: -437.945 where: short stacking energy: -169.001 Base-Backbone interact. energy: -0.003 local terms energy: -167.833277 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -50.788 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: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -580.264932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.264932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.475476 (E_RNA) where: Base-Base interactions energy: -424.022 where: short stacking energy: -164.512 Base-Backbone interact. energy: -0.046 local terms energy: -156.407121 where: bonds (distance) C4'-P energy: -32.629 bonds (distance) P-C4' energy: -23.280 flat angles C4'-P-C4' energy: -29.590 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -541.392184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.392184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.833785 (E_RNA) where: Base-Base interactions energy: -404.861 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.908 local terms energy: -136.064219 where: bonds (distance) C4'-P energy: -22.455 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -27.267 flat angles P-C4'-P energy: -20.221 tors. eta vs tors. theta energy: -39.370 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -573.173241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.173241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.407429 (E_RNA) where: Base-Base interactions energy: -425.236 where: short stacking energy: -161.774 Base-Backbone interact. energy: -0.001 local terms energy: -148.757624 where: bonds (distance) C4'-P energy: -24.358 bonds (distance) P-C4' energy: -22.292 flat angles C4'-P-C4' energy: -31.323 flat angles P-C4'-P energy: -22.605 tors. eta vs tors. theta energy: -48.180 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -527.490021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.490021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.914540 (E_RNA) where: Base-Base interactions energy: -393.033 where: short stacking energy: -144.568 Base-Backbone interact. energy: -0.853 local terms energy: -134.028456 where: bonds (distance) C4'-P energy: -17.213 bonds (distance) P-C4' energy: -18.425 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -41.342 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -524.719979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.719979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.348364 (E_RNA) where: Base-Base interactions energy: -393.661 where: short stacking energy: -141.814 Base-Backbone interact. energy: -1.209 local terms energy: -132.477611 where: bonds (distance) C4'-P energy: -24.752 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -31.587 flat angles P-C4'-P energy: -17.486 tors. eta vs tors. theta energy: -38.124 Dist. restrs. and SS energy: 2.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -498.494514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.494514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.413636 (E_RNA) where: Base-Base interactions energy: -365.793 where: short stacking energy: -126.068 Base-Backbone interact. energy: -0.015 local terms energy: -133.606602 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -27.951 flat angles P-C4'-P energy: -17.792 tors. eta vs tors. theta energy: -35.620 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: 8, replica: 9 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -509.187614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.187614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.893682 (E_RNA) where: Base-Base interactions energy: -383.829 where: short stacking energy: -137.522 Base-Backbone interact. energy: -1.083 local terms energy: -124.981016 where: bonds (distance) C4'-P energy: -13.993 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -26.408 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -40.809 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -491.446872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.446872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.675742 (E_RNA) where: Base-Base interactions energy: -368.152 where: short stacking energy: -125.948 Base-Backbone interact. energy: 0.411 local terms energy: -124.934984 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -11.813 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -16.882 tors. eta vs tors. theta energy: -39.352 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: 10 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -467.952314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.952314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.040892 (E_RNA) where: Base-Base interactions energy: -354.951 where: short stacking energy: -130.450 Base-Backbone interact. energy: -0.114 local terms energy: -116.406802 where: bonds (distance) C4'-P energy: -15.610 bonds (distance) P-C4' energy: -23.124 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -35.314 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.431 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -604.839385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.839385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.096653 (E_RNA) where: Base-Base interactions energy: -433.366 where: short stacking energy: -164.250 Base-Backbone interact. energy: -0.238 local terms energy: -171.557763 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -35.269 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -589.316028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.316028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.382717 (E_RNA) where: Base-Base interactions energy: -434.795 where: short stacking energy: -173.157 Base-Backbone interact. energy: -0.001 local terms energy: -154.703237 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -29.835 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -579.914079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.914079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.091821 (E_RNA) where: Base-Base interactions energy: -422.221 where: short stacking energy: -160.447 Base-Backbone interact. energy: -0.004 local terms energy: -159.621335 where: bonds (distance) C4'-P energy: -28.199 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -20.327 tors. eta vs tors. theta energy: -48.718 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.755 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -540.545789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.545789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.023330 (E_RNA) where: Base-Base interactions energy: -398.498 where: short stacking energy: -146.932 Base-Backbone interact. energy: 1.160 local terms energy: -143.685658 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -20.835 flat angles C4'-P-C4' energy: -34.780 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -523.147309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.147309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.099933 (E_RNA) where: Base-Base interactions energy: -384.846 where: short stacking energy: -134.545 Base-Backbone interact. energy: 0.695 local terms energy: -140.949324 where: bonds (distance) C4'-P energy: -28.388 bonds (distance) P-C4' energy: -28.718 flat angles C4'-P-C4' energy: -26.728 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 1.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -521.446515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.446515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.212379 (E_RNA) where: Base-Base interactions energy: -389.302 where: short stacking energy: -143.791 Base-Backbone interact. energy: 1.361 local terms energy: -135.271445 where: bonds (distance) C4'-P energy: -20.474 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -17.505 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 1.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -515.880443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.880443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.395319 (E_RNA) where: Base-Base interactions energy: -385.054 where: short stacking energy: -138.690 Base-Backbone interact. energy: 0.386 local terms energy: -131.727533 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -26.118 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -38.431 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: 8, replica: 8 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -494.812578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.812578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.031684 (E_RNA) where: Base-Base interactions energy: -364.182 where: short stacking energy: -131.982 Base-Backbone interact. energy: 1.358 local terms energy: -133.207946 where: bonds (distance) C4'-P energy: -21.405 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -25.602 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -42.284 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -493.992948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.992948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.661558 (E_RNA) where: Base-Base interactions energy: -365.121 where: short stacking energy: -132.066 Base-Backbone interact. energy: 0.807 local terms energy: -131.347634 where: bonds (distance) C4'-P energy: -14.937 bonds (distance) P-C4' energy: -23.833 flat angles C4'-P-C4' energy: -33.441 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -37.766 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -485.202969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.202969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.622715 (E_RNA) where: Base-Base interactions energy: -369.865 where: short stacking energy: -130.342 Base-Backbone interact. energy: 4.059 local terms energy: -121.815913 where: bonds (distance) C4'-P energy: -15.434 bonds (distance) P-C4' energy: -20.217 flat angles C4'-P-C4' energy: -29.482 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -36.134 Dist. restrs. and SS energy: 2.420 (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: 1 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -594.328919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.328919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.502778 (E_RNA) where: Base-Base interactions energy: -438.064 where: short stacking energy: -172.682 Base-Backbone interact. energy: -0.001 local terms energy: -156.437954 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -22.347 flat angles C4'-P-C4' energy: -31.169 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -50.426 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: 4 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -589.530906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.530906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.715756 (E_RNA) where: Base-Base interactions energy: -430.411 where: short stacking energy: -165.489 Base-Backbone interact. energy: -0.000 local terms energy: -160.344382 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -25.846 flat angles C4'-P-C4' energy: -33.630 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -51.562 Dist. restrs. and SS energy: 0.185 (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: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -578.081687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.081687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.265282 (E_RNA) where: Base-Base interactions energy: -412.679 where: short stacking energy: -161.593 Base-Backbone interact. energy: -0.006 local terms energy: -165.979826 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -30.420 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -539.926115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.926115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.281427 (E_RNA) where: Base-Base interactions energy: -392.532 where: short stacking energy: -148.583 Base-Backbone interact. energy: 1.889 local terms energy: -150.638763 where: bonds (distance) C4'-P energy: -35.690 bonds (distance) P-C4' energy: -21.896 flat angles C4'-P-C4' energy: -28.741 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -40.982 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -528.504506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.504506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.988362 (E_RNA) where: Base-Base interactions energy: -393.683 where: short stacking energy: -143.310 Base-Backbone interact. energy: 0.041 local terms energy: -135.346364 where: bonds (distance) C4'-P energy: -13.328 bonds (distance) P-C4' energy: -31.013 flat angles C4'-P-C4' energy: -28.994 flat angles P-C4'-P energy: -22.284 tors. eta vs tors. theta energy: -39.726 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: 205 Temperature: 1.150000 Total energy: -519.128290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.128290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.761899 (E_RNA) where: Base-Base interactions energy: -392.268 where: short stacking energy: -146.725 Base-Backbone interact. energy: 1.125 local terms energy: -131.618604 where: bonds (distance) C4'-P energy: -22.733 bonds (distance) P-C4' energy: -24.439 flat angles C4'-P-C4' energy: -29.045 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -38.125 Dist. restrs. and SS energy: 3.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -519.629887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.629887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.570493 (E_RNA) where: Base-Base interactions energy: -387.081 where: short stacking energy: -135.744 Base-Backbone interact. energy: 0.868 local terms energy: -134.357460 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -22.044 flat angles C4'-P-C4' energy: -27.470 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -485.428690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.428690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.387986 (E_RNA) where: Base-Base interactions energy: -356.616 where: short stacking energy: -135.030 Base-Backbone interact. energy: -0.438 local terms energy: -131.333264 where: bonds (distance) C4'-P energy: -16.633 bonds (distance) P-C4' energy: -24.305 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -35.798 Dist. restrs. and SS energy: 2.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -472.858446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.858446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.620511 (E_RNA) where: Base-Base interactions energy: -343.458 where: short stacking energy: -129.444 Base-Backbone interact. energy: -1.098 local terms energy: -134.064735 where: bonds (distance) C4'-P energy: -19.805 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -32.073 flat angles P-C4'-P energy: -16.729 tors. eta vs tors. theta energy: -37.036 Dist. restrs. and SS energy: 5.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -475.057183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.057183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.308151 (E_RNA) where: Base-Base interactions energy: -353.856 where: short stacking energy: -125.376 Base-Backbone interact. energy: 0.301 local terms energy: -124.753237 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -27.632 flat angles P-C4'-P energy: -19.833 tors. eta vs tors. theta energy: -34.798 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -596.251298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.251298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.521254 (E_RNA) where: Base-Base interactions energy: -429.297 where: short stacking energy: -162.605 Base-Backbone interact. energy: -0.003 local terms energy: -167.347520 where: bonds (distance) C4'-P energy: -33.632 bonds (distance) P-C4' energy: -27.109 flat angles C4'-P-C4' energy: -33.536 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -51.492 Dist. restrs. and SS energy: 0.270 (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: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -580.097044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.097044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.169748 (E_RNA) where: Base-Base interactions energy: -425.836 where: short stacking energy: -160.784 Base-Backbone interact. energy: -0.023 local terms energy: -154.425112 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -30.332 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -49.787 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -547.100969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.100969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.770649 (E_RNA) where: Base-Base interactions energy: -400.423 where: short stacking energy: -145.180 Base-Backbone interact. energy: -0.422 local terms energy: -146.925012 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -27.055 flat angles C4'-P-C4' energy: -32.804 flat angles P-C4'-P energy: -22.606 tors. eta vs tors. theta energy: -39.222 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -578.132816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.132816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.482060 (E_RNA) where: Base-Base interactions energy: -416.872 where: short stacking energy: -157.216 Base-Backbone interact. energy: -0.001 local terms energy: -161.608719 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -31.428 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.217 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -523.847931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.847931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.654886 (E_RNA) where: Base-Base interactions energy: -389.329 where: short stacking energy: -141.022 Base-Backbone interact. energy: 1.824 local terms energy: -137.150211 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -20.640 flat angles C4'-P-C4' energy: -32.944 flat angles P-C4'-P energy: -24.403 tors. eta vs tors. theta energy: -37.291 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: 6, replica: 2 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -533.700124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.700124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.187483 (E_RNA) where: Base-Base interactions energy: -393.790 where: short stacking energy: -144.499 Base-Backbone interact. energy: 2.519 local terms energy: -142.915858 where: bonds (distance) C4'-P energy: -23.310 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -30.992 flat angles P-C4'-P energy: -19.641 tors. eta vs tors. theta energy: -40.854 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -510.252829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.252829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.842376 (E_RNA) where: Base-Base interactions energy: -377.244 where: short stacking energy: -134.981 Base-Backbone interact. energy: -0.766 local terms energy: -136.089532 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -26.838 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -39.065 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -482.322771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.322771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.217994 (E_RNA) where: Base-Base interactions energy: -361.841 where: short stacking energy: -130.801 Base-Backbone interact. energy: -0.223 local terms energy: -123.153908 where: bonds (distance) C4'-P energy: -23.479 bonds (distance) P-C4' energy: -18.953 flat angles C4'-P-C4' energy: -28.539 flat angles P-C4'-P energy: -16.052 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 2.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -482.098462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.098462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.030292 (E_RNA) where: Base-Base interactions energy: -360.162 where: short stacking energy: -131.946 Base-Backbone interact. energy: 1.476 local terms energy: -126.344642 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -26.186 flat angles P-C4'-P energy: -15.485 tors. eta vs tors. theta energy: -37.071 Dist. restrs. and SS energy: 2.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -477.083919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.083919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.233989 (E_RNA) where: Base-Base interactions energy: -351.696 where: short stacking energy: -124.931 Base-Backbone interact. energy: 0.860 local terms energy: -130.397964 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -28.213 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 4.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -596.202961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.202961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.359129 (E_RNA) where: Base-Base interactions energy: -435.805 where: short stacking energy: -166.082 Base-Backbone interact. energy: -0.002 local terms energy: -160.552894 where: bonds (distance) C4'-P energy: -24.094 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -46.765 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: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -588.318175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.318175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.546271 (E_RNA) where: Base-Base interactions energy: -435.095 where: short stacking energy: -167.260 Base-Backbone interact. energy: -0.165 local terms energy: -153.286369 where: bonds (distance) C4'-P energy: -19.785 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -30.867 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -47.137 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: 207 Temperature: 1.000000 Total energy: -539.712485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.712485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.375305 (E_RNA) where: Base-Base interactions energy: -394.344 where: short stacking energy: -139.600 Base-Backbone interact. energy: 3.380 local terms energy: -151.410860 where: bonds (distance) C4'-P energy: -27.903 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -40.298 Dist. restrs. and SS energy: 2.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -569.856794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.856794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.224789 (E_RNA) where: Base-Base interactions energy: -419.318 where: short stacking energy: -163.798 Base-Backbone interact. energy: -0.008 local terms energy: -150.898269 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -29.240 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -528.003512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.003512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.460357 (E_RNA) where: Base-Base interactions energy: -391.205 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.715 local terms energy: -136.540217 where: bonds (distance) C4'-P energy: -17.246 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -19.942 tors. eta vs tors. theta energy: -41.162 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: 3 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -534.008826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.008826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.242851 (E_RNA) where: Base-Base interactions energy: -388.781 where: short stacking energy: -139.657 Base-Backbone interact. energy: 0.065 local terms energy: -146.712175 where: bonds (distance) C4'-P energy: -30.633 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -26.355 flat angles P-C4'-P energy: -20.354 tors. eta vs tors. theta energy: -40.781 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -520.304133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.304133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913172 (E_RNA) where: Base-Base interactions energy: -384.071 where: short stacking energy: -142.409 Base-Backbone interact. energy: -0.035 local terms energy: -136.807266 where: bonds (distance) C4'-P energy: -28.024 bonds (distance) P-C4' energy: -18.909 flat angles C4'-P-C4' energy: -29.532 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -39.336 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: 8, replica: 8 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -478.702220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.702220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.383202 (E_RNA) where: Base-Base interactions energy: -357.771 where: short stacking energy: -133.455 Base-Backbone interact. energy: -0.602 local terms energy: -122.010270 where: bonds (distance) C4'-P energy: -25.031 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -24.795 flat angles P-C4'-P energy: -13.747 tors. eta vs tors. theta energy: -35.199 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -456.266642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.266642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.288936 (E_RNA) where: Base-Base interactions energy: -339.347 where: short stacking energy: -128.062 Base-Backbone interact. energy: 0.215 local terms energy: -123.156974 where: bonds (distance) C4'-P energy: -22.427 bonds (distance) P-C4' energy: -20.374 flat angles C4'-P-C4' energy: -22.499 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -37.627 Dist. restrs. and SS energy: 6.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -463.146467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.146467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.422610 (E_RNA) where: Base-Base interactions energy: -337.793 where: short stacking energy: -126.477 Base-Backbone interact. energy: 1.576 local terms energy: -133.206271 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -28.310 flat angles C4'-P-C4' energy: -30.522 flat angles P-C4'-P energy: -12.039 tors. eta vs tors. theta energy: -39.760 Dist. restrs. and SS energy: 6.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -593.094191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.094191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.216979 (E_RNA) where: Base-Base interactions energy: -434.191 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.007 local terms energy: -159.018774 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -48.013 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -589.790888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.790888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.041240 (E_RNA) where: Base-Base interactions energy: -432.645 where: short stacking energy: -166.519 Base-Backbone interact. energy: -0.000 local terms energy: -157.395539 where: bonds (distance) C4'-P energy: -26.635 bonds (distance) P-C4' energy: -27.234 flat angles C4'-P-C4' energy: -28.676 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -48.571 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: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -578.203958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.203958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.549038 (E_RNA) where: Base-Base interactions energy: -422.620 where: short stacking energy: -156.483 Base-Backbone interact. energy: -0.146 local terms energy: -156.106828 where: bonds (distance) C4'-P energy: -29.584 bonds (distance) P-C4' energy: -27.247 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -539.801406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.801406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.544771 (E_RNA) where: Base-Base interactions energy: -402.981 where: short stacking energy: -149.755 Base-Backbone interact. energy: -0.138 local terms energy: -138.424844 where: bonds (distance) C4'-P energy: -30.434 bonds (distance) P-C4' energy: -20.252 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -37.308 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -539.875753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.875753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.340983 (E_RNA) where: Base-Base interactions energy: -405.809 where: short stacking energy: -150.747 Base-Backbone interact. energy: -0.748 local terms energy: -133.784392 where: bonds (distance) C4'-P energy: -17.926 bonds (distance) P-C4' energy: -21.890 flat angles C4'-P-C4' energy: -30.282 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -520.011849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.011849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.015534 (E_RNA) where: Base-Base interactions energy: -387.103 where: short stacking energy: -142.224 Base-Backbone interact. energy: 1.456 local terms energy: -136.368572 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -25.592 flat angles C4'-P-C4' energy: -26.837 flat angles P-C4'-P energy: -18.822 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -503.927165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.927165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.157647 (E_RNA) where: Base-Base interactions energy: -374.371 where: short stacking energy: -137.101 Base-Backbone interact. energy: 6.681 local terms energy: -138.468445 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -29.757 flat angles C4'-P-C4' energy: -25.289 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -507.288049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.288049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.902400 (E_RNA) where: Base-Base interactions energy: -391.029 where: short stacking energy: -146.454 Base-Backbone interact. energy: 0.575 local terms energy: -117.449204 where: bonds (distance) C4'-P energy: -18.344 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -22.333 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -38.294 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: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -484.987326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.987326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.485751 (E_RNA) where: Base-Base interactions energy: -358.960 where: short stacking energy: -128.312 Base-Backbone interact. energy: 2.041 local terms energy: -132.566172 where: bonds (distance) C4'-P energy: -28.180 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -13.807 tors. eta vs tors. theta energy: -38.326 Dist. restrs. and SS energy: 4.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -453.090102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.090102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.459561 (E_RNA) where: Base-Base interactions energy: -334.287 where: short stacking energy: -121.765 Base-Backbone interact. energy: 0.592 local terms energy: -123.765231 where: bonds (distance) C4'-P energy: -22.017 bonds (distance) P-C4' energy: -26.656 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -32.915 Dist. restrs. and SS energy: 4.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -599.290128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.290128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.604108 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -164.517 Base-Backbone interact. energy: -0.006 local terms energy: -171.157597 where: bonds (distance) C4'-P energy: -30.180 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -33.408 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -49.292 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: 209 Temperature: 0.950000 Total energy: -590.358572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.358572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.047965 (E_RNA) where: Base-Base interactions energy: -422.981 where: short stacking energy: -165.827 Base-Backbone interact. energy: -0.042 local terms energy: -168.647668 where: bonds (distance) C4'-P energy: -27.706 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -51.119 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -583.643423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.643423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.498719 (E_RNA) where: Base-Base interactions energy: -425.684 where: short stacking energy: -164.807 Base-Backbone interact. energy: -0.007 local terms energy: -159.605197 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -32.676 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.797 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -533.510747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.510747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.165976 (E_RNA) where: Base-Base interactions energy: -401.968 where: short stacking energy: -143.260 Base-Backbone interact. energy: 1.388 local terms energy: -133.586712 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -23.079 flat angles C4'-P-C4' energy: -25.174 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -36.658 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: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -542.251417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.251417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.325781 (E_RNA) where: Base-Base interactions energy: -394.685 where: short stacking energy: -143.781 Base-Backbone interact. energy: -0.223 local terms energy: -149.417948 where: bonds (distance) C4'-P energy: -29.095 bonds (distance) P-C4' energy: -26.853 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -38.284 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: 6, replica: 3 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -510.811586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.811586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.305178 (E_RNA) where: Base-Base interactions energy: -376.538 where: short stacking energy: -144.139 Base-Backbone interact. energy: -0.480 local terms energy: -137.677307 where: bonds (distance) C4'-P energy: -26.623 bonds (distance) P-C4' energy: -19.557 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -26.962 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 3.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -498.378740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.378740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.409254 (E_RNA) where: Base-Base interactions energy: -370.207 where: short stacking energy: -136.840 Base-Backbone interact. energy: -0.529 local terms energy: -129.673668 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -28.457 flat angles C4'-P-C4' energy: -25.346 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 2.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -499.589315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.589315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.892635 (E_RNA) where: Base-Base interactions energy: -368.085 where: short stacking energy: -132.263 Base-Backbone interact. energy: -0.061 local terms energy: -133.747274 where: bonds (distance) C4'-P energy: -20.953 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -30.135 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -35.443 Dist. restrs. and SS energy: 2.303 (S_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: 209 Temperature: 1.300000 Total energy: -486.226490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.226490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.653164 (E_RNA) where: Base-Base interactions energy: -364.961 where: short stacking energy: -138.552 Base-Backbone interact. energy: 2.301 local terms energy: -124.993462 where: bonds (distance) C4'-P energy: -22.728 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -18.357 tors. eta vs tors. theta energy: -36.483 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -457.704088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.704088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.585550 (E_RNA) where: Base-Base interactions energy: -350.615 where: short stacking energy: -133.609 Base-Backbone interact. energy: -0.135 local terms energy: -110.835808 where: bonds (distance) C4'-P energy: -14.514 bonds (distance) P-C4' energy: -22.171 flat angles C4'-P-C4' energy: -25.204 flat angles P-C4'-P energy: -13.902 tors. eta vs tors. theta energy: -35.045 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -599.199663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.199663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.247674 (E_RNA) where: Base-Base interactions energy: -431.947 where: short stacking energy: -166.741 Base-Backbone interact. energy: -0.002 local terms energy: -167.298466 where: bonds (distance) C4'-P energy: -26.181 bonds (distance) P-C4' energy: -34.227 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 0.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -582.253471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.253471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.519062 (E_RNA) where: Base-Base interactions energy: -425.035 where: short stacking energy: -161.963 Base-Backbone interact. energy: 0.005 local terms energy: -157.489393 where: bonds (distance) C4'-P energy: -28.506 bonds (distance) P-C4' energy: -28.901 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -578.609399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.609399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.894608 (E_RNA) where: Base-Base interactions energy: -426.467 where: short stacking energy: -163.859 Base-Backbone interact. energy: -0.004 local terms energy: -152.445164 where: bonds (distance) C4'-P energy: -25.837 bonds (distance) P-C4' energy: -31.852 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -543.579366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.579366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.065402 (E_RNA) where: Base-Base interactions energy: -399.868 where: short stacking energy: -148.102 Base-Backbone interact. energy: 0.181 local terms energy: -144.378360 where: bonds (distance) C4'-P energy: -22.279 bonds (distance) P-C4' energy: -26.482 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -39.692 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: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -532.940300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.940300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.029265 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -148.436 Base-Backbone interact. energy: -0.048 local terms energy: -142.716758 where: bonds (distance) C4'-P energy: -27.629 bonds (distance) P-C4' energy: -25.847 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -18.860 tors. eta vs tors. theta energy: -40.643 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -517.254058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.254058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.137284 (E_RNA) where: Base-Base interactions energy: -382.427 where: short stacking energy: -141.497 Base-Backbone interact. energy: -1.212 local terms energy: -134.497788 where: bonds (distance) C4'-P energy: -22.400 bonds (distance) P-C4' energy: -23.363 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -493.445127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.445127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.207310 (E_RNA) where: Base-Base interactions energy: -360.089 where: short stacking energy: -138.751 Base-Backbone interact. energy: 1.893 local terms energy: -139.010916 where: bonds (distance) C4'-P energy: -23.764 bonds (distance) P-C4' energy: -22.588 flat angles C4'-P-C4' energy: -30.889 flat angles P-C4'-P energy: -24.376 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 3.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -482.503559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.503559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.214538 (E_RNA) where: Base-Base interactions energy: -364.074 where: short stacking energy: -129.698 Base-Backbone interact. energy: -0.743 local terms energy: -119.396784 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -34.857 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -502.849220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.849220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.411861 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -134.335 Base-Backbone interact. energy: -1.086 local terms energy: -124.634995 where: bonds (distance) C4'-P energy: -20.769 bonds (distance) P-C4' energy: -18.697 flat angles C4'-P-C4' energy: -28.734 flat angles P-C4'-P energy: -20.512 tors. eta vs tors. theta energy: -35.922 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -469.928745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.928745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.043175 (E_RNA) where: Base-Base interactions energy: -352.097 where: short stacking energy: -134.718 Base-Backbone interact. energy: 0.461 local terms energy: -120.407827 where: bonds (distance) C4'-P energy: -22.531 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -16.269 tors. eta vs tors. theta energy: -35.977 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -599.750920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.750920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.992935 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -170.360 Base-Backbone interact. energy: -0.003 local terms energy: -164.939952 where: bonds (distance) C4'-P energy: -29.250 bonds (distance) P-C4' energy: -31.136 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -51.762 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -576.984657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.984657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.429478 (E_RNA) where: Base-Base interactions energy: -423.018 where: short stacking energy: -161.807 Base-Backbone interact. energy: -0.021 local terms energy: -154.879504 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -31.965 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -18.104 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.489 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -577.307075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.307075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.674510 (E_RNA) where: Base-Base interactions energy: -418.764 where: short stacking energy: -158.383 Base-Backbone interact. energy: -0.247 local terms energy: -158.663923 where: bonds (distance) C4'-P energy: -25.871 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: -48.093 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: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -535.612323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.612323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.997875 (E_RNA) where: Base-Base interactions energy: -391.684 where: short stacking energy: -146.618 Base-Backbone interact. energy: -0.186 local terms energy: -147.127291 where: bonds (distance) C4'-P energy: -29.452 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -39.966 Dist. restrs. and SS energy: 3.386 (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: 9 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -525.347050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.347050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.869538 (E_RNA) where: Base-Base interactions energy: -385.558 where: short stacking energy: -140.008 Base-Backbone interact. energy: -0.211 local terms energy: -140.100468 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -25.246 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: -38.842 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -515.501518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.501518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.993505 (E_RNA) where: Base-Base interactions energy: -381.558 where: short stacking energy: -140.767 Base-Backbone interact. energy: -0.298 local terms energy: -137.137000 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -24.890 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 3.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -505.232427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.232427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.904240 (E_RNA) where: Base-Base interactions energy: -366.824 where: short stacking energy: -135.220 Base-Backbone interact. energy: 3.524 local terms energy: -144.604159 where: bonds (distance) C4'-P energy: -26.325 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -34.290 Dist. restrs. and SS energy: 2.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -496.997374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.997374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.786540 (E_RNA) where: Base-Base interactions energy: -361.075 where: short stacking energy: -131.755 Base-Backbone interact. energy: 0.342 local terms energy: -137.053040 where: bonds (distance) C4'-P energy: -25.397 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -37.457 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: 8 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -477.533024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.533024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.769157 (E_RNA) where: Base-Base interactions energy: -351.406 where: short stacking energy: -122.180 Base-Backbone interact. energy: -1.055 local terms energy: -131.308325 where: bonds (distance) C4'-P energy: -19.218 bonds (distance) P-C4' energy: -25.469 flat angles C4'-P-C4' energy: -28.798 flat angles P-C4'-P energy: -19.934 tors. eta vs tors. theta energy: -37.891 Dist. restrs. and SS energy: 6.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -460.193826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.193826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.755077 (E_RNA) where: Base-Base interactions energy: -350.130 where: short stacking energy: -124.209 Base-Backbone interact. energy: -0.032 local terms energy: -112.593004 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -12.707 flat angles C4'-P-C4' energy: -28.933 flat angles P-C4'-P energy: -14.442 tors. eta vs tors. theta energy: -31.436 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -604.283412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.283412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.573884 (E_RNA) where: Base-Base interactions energy: -429.679 where: short stacking energy: -165.205 Base-Backbone interact. energy: -0.001 local terms energy: -174.893734 where: bonds (distance) C4'-P energy: -33.281 bonds (distance) P-C4' energy: -29.837 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -25.322 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -583.493202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.493202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.747627 (E_RNA) where: Base-Base interactions energy: -427.052 where: short stacking energy: -160.549 Base-Backbone interact. energy: -0.003 local terms energy: -156.693049 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -48.640 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: 4 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -567.683735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.683735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.090573 (E_RNA) where: Base-Base interactions energy: -416.864 where: short stacking energy: -159.302 Base-Backbone interact. energy: -0.009 local terms energy: -152.068220 where: bonds (distance) C4'-P energy: -26.155 bonds (distance) P-C4' energy: -24.336 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -22.916 tors. eta vs tors. theta energy: -47.092 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.851 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -538.081618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.081618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.458470 (E_RNA) where: Base-Base interactions energy: -394.372 where: short stacking energy: -142.761 Base-Backbone interact. energy: -0.611 local terms energy: -143.476073 where: bonds (distance) C4'-P energy: -27.870 bonds (distance) P-C4' energy: -19.137 flat angles C4'-P-C4' energy: -32.999 flat angles P-C4'-P energy: -22.489 tors. eta vs tors. theta energy: -40.981 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: 212 Temperature: 1.100000 Total energy: -537.727604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.727604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.750705 (E_RNA) where: Base-Base interactions energy: -400.172 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.299 local terms energy: -138.280208 where: bonds (distance) C4'-P energy: -28.042 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -28.958 flat angles P-C4'-P energy: -13.585 tors. eta vs tors. theta energy: -37.244 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: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -527.766181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.766181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.766782 (E_RNA) where: Base-Base interactions energy: -387.133 where: short stacking energy: -138.669 Base-Backbone interact. energy: 0.103 local terms energy: -142.736901 where: bonds (distance) C4'-P energy: -25.899 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -38.222 Dist. restrs. and SS energy: 2.001 (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: 2 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -504.385266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.385266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.776008 (E_RNA) where: Base-Base interactions energy: -367.985 where: short stacking energy: -138.293 Base-Backbone interact. energy: -1.179 local terms energy: -135.611804 where: bonds (distance) C4'-P energy: -22.545 bonds (distance) P-C4' energy: -28.753 flat angles C4'-P-C4' energy: -24.142 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: -40.822 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: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -506.151697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.151697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.738485 (E_RNA) where: Base-Base interactions energy: -364.115 where: short stacking energy: -131.785 Base-Backbone interact. energy: 0.141 local terms energy: -142.765135 where: bonds (distance) C4'-P energy: -28.098 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: -38.317 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: 10 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -469.959846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.959846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.483516 (E_RNA) where: Base-Base interactions energy: -354.217 where: short stacking energy: -129.167 Base-Backbone interact. energy: -0.853 local terms energy: -116.413736 where: bonds (distance) C4'-P energy: -14.277 bonds (distance) P-C4' energy: -25.325 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -36.459 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -474.540601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.540601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.960277 (E_RNA) where: Base-Base interactions energy: -354.773 where: short stacking energy: -131.715 Base-Backbone interact. energy: -0.072 local terms energy: -121.115643 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -17.108 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -37.616 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -589.341269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.341269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.640429 (E_RNA) where: Base-Base interactions energy: -431.749 where: short stacking energy: -166.498 Base-Backbone interact. energy: -0.301 local terms energy: -157.590805 where: bonds (distance) C4'-P energy: -29.598 bonds (distance) P-C4' energy: -22.677 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -587.510343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.510343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.685133 (E_RNA) where: Base-Base interactions energy: -424.070 where: short stacking energy: -165.959 Base-Backbone interact. energy: -0.004 local terms energy: -165.274502 where: bonds (distance) C4'-P energy: -29.645 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.044 tors. eta vs tors. theta energy: -50.255 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -583.523660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.523660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.146914 (E_RNA) where: Base-Base interactions energy: -427.932 where: short stacking energy: -166.600 Base-Backbone interact. energy: -0.006 local terms energy: -156.208738 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -29.080 flat angles P-C4'-P energy: -26.897 tors. eta vs tors. theta energy: -48.305 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -537.520881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.520881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.052612 (E_RNA) where: Base-Base interactions energy: -404.691 where: short stacking energy: -151.982 Base-Backbone interact. energy: 0.224 local terms energy: -134.585404 where: bonds (distance) C4'-P energy: -19.619 bonds (distance) P-C4' energy: -19.686 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -39.987 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -527.057527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.057527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.398957 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -145.218 Base-Backbone interact. energy: 4.699 local terms energy: -133.980154 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -20.702 flat angles C4'-P-C4' energy: -25.951 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -35.717 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -513.277862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.277862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.622042 (E_RNA) where: Base-Base interactions energy: -381.362 where: short stacking energy: -141.483 Base-Backbone interact. energy: 0.021 local terms energy: -133.281217 where: bonds (distance) C4'-P energy: -26.235 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -18.623 tors. eta vs tors. theta energy: -37.628 Dist. restrs. and SS energy: 1.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -507.112632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.112632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.915676 (E_RNA) where: Base-Base interactions energy: -380.390 where: short stacking energy: -141.100 Base-Backbone interact. energy: 1.167 local terms energy: -128.837875 where: bonds (distance) C4'-P energy: -17.985 bonds (distance) P-C4' energy: -22.248 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -24.686 tors. eta vs tors. theta energy: -41.198 Dist. restrs. and SS energy: 0.803 (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: 3 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -499.787206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.787206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.054073 (E_RNA) where: Base-Base interactions energy: -367.688 where: short stacking energy: -139.230 Base-Backbone interact. energy: 0.943 local terms energy: -138.308337 where: bonds (distance) C4'-P energy: -27.853 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -29.342 flat angles P-C4'-P energy: -18.439 tors. eta vs tors. theta energy: -39.202 Dist. restrs. and SS energy: 5.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -464.597357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.597357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.093222 (E_RNA) where: Base-Base interactions energy: -351.413 where: short stacking energy: -125.763 Base-Backbone interact. energy: 1.786 local terms energy: -119.465785 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -12.158 tors. eta vs tors. theta energy: -33.301 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: 8 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -462.103077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.103077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.880532 (E_RNA) where: Base-Base interactions energy: -335.584 where: short stacking energy: -117.646 Base-Backbone interact. energy: 3.543 local terms energy: -130.839543 where: bonds (distance) C4'-P energy: -18.379 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -26.773 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -38.282 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -585.525013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.525013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.736492 (E_RNA) where: Base-Base interactions energy: -423.412 where: short stacking energy: -166.937 Base-Backbone interact. energy: -0.001 local terms energy: -162.821588 where: bonds (distance) C4'-P energy: -28.737 bonds (distance) P-C4' energy: -25.764 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.498 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -579.710561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.710561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.854827 (E_RNA) where: Base-Base interactions energy: -424.612 where: short stacking energy: -164.667 Base-Backbone interact. energy: -0.144 local terms energy: -155.098028 where: bonds (distance) C4'-P energy: -23.988 bonds (distance) P-C4' energy: -28.122 flat angles C4'-P-C4' energy: -29.094 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -49.767 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -585.026277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.026277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.369878 (E_RNA) where: Base-Base interactions energy: -430.906 where: short stacking energy: -167.360 Base-Backbone interact. energy: -0.001 local terms energy: -154.622838 where: bonds (distance) C4'-P energy: -23.640 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.132 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.159 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -544.627847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.627847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.458479 (E_RNA) where: Base-Base interactions energy: -400.361 where: short stacking energy: -150.085 Base-Backbone interact. energy: -0.201 local terms energy: -144.896273 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.631 flat angles P-C4'-P energy: -20.760 tors. eta vs tors. theta energy: -40.714 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -516.713813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.713813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.784624 (E_RNA) where: Base-Base interactions energy: -374.739 where: short stacking energy: -137.640 Base-Backbone interact. energy: -0.166 local terms energy: -143.879135 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -32.930 flat angles P-C4'-P energy: -19.467 tors. eta vs tors. theta energy: -37.943 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -528.485417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.485417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.638375 (E_RNA) where: Base-Base interactions energy: -388.886 where: short stacking energy: -142.006 Base-Backbone interact. energy: -0.097 local terms energy: -140.655136 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -26.989 flat angles C4'-P-C4' energy: -28.748 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -40.330 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -499.498506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.498506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.150111 (E_RNA) where: Base-Base interactions energy: -374.134 where: short stacking energy: -136.684 Base-Backbone interact. energy: 1.897 local terms energy: -128.912907 where: bonds (distance) C4'-P energy: -20.745 bonds (distance) P-C4' energy: -21.279 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -20.142 tors. eta vs tors. theta energy: -39.327 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -519.857748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.857748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.921367 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -145.153 Base-Backbone interact. energy: -1.585 local terms energy: -121.290139 where: bonds (distance) C4'-P energy: -21.272 bonds (distance) P-C4' energy: -19.895 flat angles C4'-P-C4' energy: -23.535 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -39.520 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.760 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -506.823422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.823422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.114428 (E_RNA) where: Base-Base interactions energy: -366.790 where: short stacking energy: -129.860 Base-Backbone interact. energy: 0.450 local terms energy: -141.829266 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -492.618040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.618040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.682385 (E_RNA) where: Base-Base interactions energy: -361.811 where: short stacking energy: -128.865 Base-Backbone interact. energy: -1.207 local terms energy: -131.663936 where: bonds (distance) C4'-P energy: -17.026 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -38.019 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -585.879442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.879442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124447 (E_RNA) where: Base-Base interactions energy: -424.427 where: short stacking energy: -163.187 Base-Backbone interact. energy: -0.029 local terms energy: -161.676186 where: bonds (distance) C4'-P energy: -28.760 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.597 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -48.889 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.007 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -580.549680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.549680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.718048 (E_RNA) where: Base-Base interactions energy: -423.238 where: short stacking energy: -161.250 Base-Backbone interact. energy: -0.001 local terms energy: -157.479281 where: bonds (distance) C4'-P energy: -29.461 bonds (distance) P-C4' energy: -23.772 flat angles C4'-P-C4' energy: -32.774 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -48.333 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -578.725374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.725374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.129728 (E_RNA) where: Base-Base interactions energy: -422.889 where: short stacking energy: -165.386 Base-Backbone interact. energy: -0.002 local terms energy: -156.238273 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -25.346 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.440 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -546.825940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.825940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.123155 (E_RNA) where: Base-Base interactions energy: -404.000 where: short stacking energy: -150.399 Base-Backbone interact. energy: 0.676 local terms energy: -144.798669 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -24.097 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -38.602 Dist. restrs. and SS energy: 1.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -516.275888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.275888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.888325 (E_RNA) where: Base-Base interactions energy: -384.420 where: short stacking energy: -139.281 Base-Backbone interact. energy: 0.771 local terms energy: -134.239132 where: bonds (distance) C4'-P energy: -23.180 bonds (distance) P-C4' energy: -24.071 flat angles C4'-P-C4' energy: -30.143 flat angles P-C4'-P energy: -20.890 tors. eta vs tors. theta energy: -35.955 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -512.045643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.045643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.819283 (E_RNA) where: Base-Base interactions energy: -378.731 where: short stacking energy: -143.703 Base-Backbone interact. energy: 1.427 local terms energy: -135.515443 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -27.210 flat angles P-C4'-P energy: -25.130 tors. eta vs tors. theta energy: -41.011 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -511.398773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.398773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.233638 (E_RNA) where: Base-Base interactions energy: -382.819 where: short stacking energy: -143.150 Base-Backbone interact. energy: -0.438 local terms energy: -130.976539 where: bonds (distance) C4'-P energy: -24.573 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -28.634 flat angles P-C4'-P energy: -18.708 tors. eta vs tors. theta energy: -34.129 Dist. restrs. and SS energy: 2.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -519.791155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.791155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.607361 (E_RNA) where: Base-Base interactions energy: -388.165 where: short stacking energy: -147.478 Base-Backbone interact. energy: -1.222 local terms energy: -131.229614 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.835 tors. eta vs tors. theta energy: -40.126 Dist. restrs. and SS energy: 0.816 (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: 10 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -484.874415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.874415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.437673 (E_RNA) where: Base-Base interactions energy: -355.465 where: short stacking energy: -132.027 Base-Backbone interact. energy: 1.380 local terms energy: -132.353461 where: bonds (distance) C4'-P energy: -20.205 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -37.562 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -484.128875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.128875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.136324 (E_RNA) where: Base-Base interactions energy: -368.049 where: short stacking energy: -135.362 Base-Backbone interact. energy: -0.549 local terms energy: -117.537591 where: bonds (distance) C4'-P energy: -21.731 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -22.474 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -34.635 Dist. restrs. and SS energy: 2.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -590.729061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.729061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.124309 (E_RNA) where: Base-Base interactions energy: -426.860 where: short stacking energy: -165.971 Base-Backbone interact. energy: -0.492 local terms energy: -163.772457 where: bonds (distance) C4'-P energy: -33.819 bonds (distance) P-C4' energy: -22.456 flat angles C4'-P-C4' energy: -34.304 flat angles P-C4'-P energy: -24.602 tors. eta vs tors. theta energy: -48.592 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: 6 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -581.456391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.456391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.808464 (E_RNA) where: Base-Base interactions energy: -426.625 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.001 local terms energy: -155.182501 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.022 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -581.456965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.456965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.198128 (E_RNA) where: Base-Base interactions energy: -421.482 where: short stacking energy: -161.233 Base-Backbone interact. energy: -0.003 local terms energy: -160.712830 where: bonds (distance) C4'-P energy: -27.809 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -29.719 flat angles P-C4'-P energy: -26.764 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -542.501593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.501593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.845913 (E_RNA) where: Base-Base interactions energy: -399.811 where: short stacking energy: -145.829 Base-Backbone interact. energy: -0.893 local terms energy: -142.387041 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -29.464 flat angles C4'-P-C4' energy: -28.190 flat angles P-C4'-P energy: -21.848 tors. eta vs tors. theta energy: -39.021 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.245 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -521.060279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.060279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.392273 (E_RNA) where: Base-Base interactions energy: -382.977 where: short stacking energy: -150.893 Base-Backbone interact. energy: -1.084 local terms energy: -142.331952 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -29.327 flat angles C4'-P-C4' energy: -27.356 flat angles P-C4'-P energy: -15.904 tors. eta vs tors. theta energy: -42.238 Dist. restrs. and SS energy: 5.332 (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: 5 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -513.397711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.397711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.483715 (E_RNA) where: Base-Base interactions energy: -384.348 where: short stacking energy: -142.358 Base-Backbone interact. energy: 0.040 local terms energy: -130.175416 where: bonds (distance) C4'-P energy: -27.420 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -34.799 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: 7, replica: 2 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -528.392486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.392486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.134095 (E_RNA) where: Base-Base interactions energy: -395.471 where: short stacking energy: -144.580 Base-Backbone interact. energy: 2.006 local terms energy: -135.669021 where: bonds (distance) C4'-P energy: -17.687 bonds (distance) P-C4' energy: -25.773 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -40.530 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -491.165395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.165395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.130258 (E_RNA) where: Base-Base interactions energy: -371.102 where: short stacking energy: -133.592 Base-Backbone interact. energy: 1.114 local terms energy: -123.141762 where: bonds (distance) C4'-P energy: -7.126 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -22.314 tors. eta vs tors. theta energy: -40.566 Dist. restrs. and SS energy: 1.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -485.746855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.746855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.311309 (E_RNA) where: Base-Base interactions energy: -376.252 where: short stacking energy: -134.589 Base-Backbone interact. energy: 1.193 local terms energy: -113.252743 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -21.084 flat angles P-C4'-P energy: -15.577 tors. eta vs tors. theta energy: -35.462 Dist. restrs. and SS energy: 2.564 (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: 10 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -492.489132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.489132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.674343 (E_RNA) where: Base-Base interactions energy: -365.801 where: short stacking energy: -129.363 Base-Backbone interact. energy: 1.833 local terms energy: -129.706337 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -29.199 flat angles C4'-P-C4' energy: -25.746 flat angles P-C4'-P energy: -16.388 tors. eta vs tors. theta energy: -38.288 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -598.726701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.726701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.872039 (E_RNA) where: Base-Base interactions energy: -440.431 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.045 local terms energy: -158.396061 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -25.151 flat angles C4'-P-C4' energy: -31.581 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -51.282 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: 4 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -584.535154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.535154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.960164 (E_RNA) where: Base-Base interactions energy: -418.742 where: short stacking energy: -159.435 Base-Backbone interact. energy: -0.082 local terms energy: -166.135289 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -34.169 flat angles P-C4'-P energy: -23.228 tors. eta vs tors. theta energy: -50.718 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -586.001835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.001835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.037361 (E_RNA) where: Base-Base interactions energy: -437.400 where: short stacking energy: -171.740 Base-Backbone interact. energy: -0.001 local terms energy: -148.636478 where: bonds (distance) C4'-P energy: -25.512 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -31.231 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -48.198 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: 4, replica: 3 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -538.713731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.713731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.647400 (E_RNA) where: Base-Base interactions energy: -396.765 where: short stacking energy: -143.005 Base-Backbone interact. energy: 0.941 local terms energy: -147.722435 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -24.077 flat angles C4'-P-C4' energy: -32.982 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -42.492 Dist. restrs. and SS energy: 2.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.898 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -522.917200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.917200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.707020 (E_RNA) where: Base-Base interactions energy: -381.521 where: short stacking energy: -143.714 Base-Backbone interact. energy: -0.293 local terms energy: -142.892488 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -23.413 flat angles C4'-P-C4' energy: -31.402 flat angles P-C4'-P energy: -22.721 tors. eta vs tors. theta energy: -37.139 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -515.234181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.234181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.823937 (E_RNA) where: Base-Base interactions energy: -391.571 where: short stacking energy: -145.812 Base-Backbone interact. energy: 5.725 local terms energy: -129.978546 where: bonds (distance) C4'-P energy: -17.610 bonds (distance) P-C4' energy: -24.661 flat angles C4'-P-C4' energy: -26.821 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -39.258 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: 7, replica: 5 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -511.720209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.720209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.678610 (E_RNA) where: Base-Base interactions energy: -374.375 where: short stacking energy: -135.476 Base-Backbone interact. energy: 2.532 local terms energy: -140.835382 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -29.884 flat angles C4'-P-C4' energy: -32.380 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -40.458 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: 8, replica: 8 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -493.270725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.270725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.662581 (E_RNA) where: Base-Base interactions energy: -367.926 where: short stacking energy: -134.965 Base-Backbone interact. energy: 1.700 local terms energy: -128.436397 where: bonds (distance) C4'-P energy: -23.585 bonds (distance) P-C4' energy: -25.792 flat angles C4'-P-C4' energy: -23.416 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -506.061048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.061048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.318410 (E_RNA) where: Base-Base interactions energy: -376.127 where: short stacking energy: -139.952 Base-Backbone interact. energy: -0.179 local terms energy: -131.013093 where: bonds (distance) C4'-P energy: -16.712 bonds (distance) P-C4' energy: -22.153 flat angles C4'-P-C4' energy: -31.831 flat angles P-C4'-P energy: -19.512 tors. eta vs tors. theta energy: -40.804 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -484.592667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.592667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.017684 (E_RNA) where: Base-Base interactions energy: -365.927 where: short stacking energy: -138.159 Base-Backbone interact. energy: 1.610 local terms energy: -122.699955 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -16.372 flat angles C4'-P-C4' energy: -26.948 flat angles P-C4'-P energy: -19.040 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 2.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -609.637149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.637149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.956403 (E_RNA) where: Base-Base interactions energy: -436.758 where: short stacking energy: -171.737 Base-Backbone interact. energy: -0.123 local terms energy: -173.075739 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -36.786 flat angles P-C4'-P energy: -26.528 tors. eta vs tors. theta energy: -49.948 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -590.575896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.575896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.002133 (E_RNA) where: Base-Base interactions energy: -435.555 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.157 local terms energy: -155.289723 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -27.431 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -27.232 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -579.102085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.102085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.259386 (E_RNA) where: Base-Base interactions energy: -424.548 where: short stacking energy: -165.999 Base-Backbone interact. energy: -0.004 local terms energy: -154.831688 where: bonds (distance) C4'-P energy: -29.585 bonds (distance) P-C4' energy: -21.134 flat angles C4'-P-C4' energy: -30.166 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -48.311 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -555.302564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.302564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.459755 (E_RNA) where: Base-Base interactions energy: -407.059 where: short stacking energy: -150.732 Base-Backbone interact. energy: 1.477 local terms energy: -150.526307 where: bonds (distance) C4'-P energy: -24.595 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -43.396 Dist. restrs. and SS energy: 0.157 (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: 2 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -529.323148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.323148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.716046 (E_RNA) where: Base-Base interactions energy: -397.001 where: short stacking energy: -150.012 Base-Backbone interact. energy: 0.885 local terms energy: -133.599633 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -19.940 flat angles C4'-P-C4' energy: -28.065 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -40.594 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: 6, replica: 9 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -495.998403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.998403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.844321 (E_RNA) where: Base-Base interactions energy: -363.337 where: short stacking energy: -127.940 Base-Backbone interact. energy: -0.404 local terms energy: -135.103010 where: bonds (distance) C4'-P energy: -23.992 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -18.014 tors. eta vs tors. theta energy: -36.415 Dist. restrs. and SS energy: 2.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -504.148634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.148634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.089682 (E_RNA) where: Base-Base interactions energy: -375.429 where: short stacking energy: -139.521 Base-Backbone interact. energy: 0.752 local terms energy: -130.412589 where: bonds (distance) C4'-P energy: -24.749 bonds (distance) P-C4' energy: -22.073 flat angles C4'-P-C4' energy: -33.449 flat angles P-C4'-P energy: -14.089 tors. eta vs tors. theta energy: -36.053 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -509.922737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.922737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.346392 (E_RNA) where: Base-Base interactions energy: -378.621 where: short stacking energy: -141.824 Base-Backbone interact. energy: -0.145 local terms energy: -135.580600 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 4.424 (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: 7 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -495.970396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.970396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.533708 (E_RNA) where: Base-Base interactions energy: -369.055 where: short stacking energy: -135.721 Base-Backbone interact. energy: -0.119 local terms energy: -132.358865 where: bonds (distance) C4'-P energy: -23.420 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -17.759 tors. eta vs tors. theta energy: -37.444 Dist. restrs. and SS energy: 5.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -480.840740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.840740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.788140 (E_RNA) where: Base-Base interactions energy: -365.480 where: short stacking energy: -128.148 Base-Backbone interact. energy: -0.162 local terms energy: -118.145291 where: bonds (distance) C4'-P energy: -19.367 bonds (distance) P-C4' energy: -11.867 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 2.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -598.552546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.552546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.775653 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.169 local terms energy: -173.015359 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -34.380 flat angles C4'-P-C4' energy: -33.196 flat angles P-C4'-P energy: -24.501 tors. eta vs tors. theta energy: -52.612 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: 6 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -590.581582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.581582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.939807 (E_RNA) where: Base-Base interactions energy: -433.367 where: short stacking energy: -168.579 Base-Backbone interact. energy: -0.000 local terms energy: -159.315691 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -28.772 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -51.456 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -579.395925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.395925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.755432 (E_RNA) where: Base-Base interactions energy: -420.439 where: short stacking energy: -161.741 Base-Backbone interact. energy: -0.569 local terms energy: -158.748031 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -29.852 flat angles P-C4'-P energy: -23.649 tors. eta vs tors. theta energy: -48.048 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: 3 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -552.318915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.318915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.494044 (E_RNA) where: Base-Base interactions energy: -420.787 where: short stacking energy: -153.653 Base-Backbone interact. energy: 0.259 local terms energy: -131.965820 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -24.939 flat angles C4'-P-C4' energy: -24.965 flat angles P-C4'-P energy: -17.329 tors. eta vs tors. theta energy: -42.651 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: 2 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -535.876817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.876817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.255338 (E_RNA) where: Base-Base interactions energy: -386.961 where: short stacking energy: -145.435 Base-Backbone interact. energy: 2.185 local terms energy: -151.479136 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -39.391 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -514.080489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.080489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.582178 (E_RNA) where: Base-Base interactions energy: -376.421 where: short stacking energy: -138.894 Base-Backbone interact. energy: -0.244 local terms energy: -138.916860 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -25.986 flat angles C4'-P-C4' energy: -25.711 flat angles P-C4'-P energy: -18.209 tors. eta vs tors. theta energy: -39.907 Dist. restrs. and SS energy: 1.502 (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: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -489.836064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.836064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.079906 (E_RNA) where: Base-Base interactions energy: -359.168 where: short stacking energy: -132.467 Base-Backbone interact. energy: -0.110 local terms energy: -131.801790 where: bonds (distance) C4'-P energy: -20.055 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -28.146 flat angles P-C4'-P energy: -16.768 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -512.846429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.846429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.112687 (E_RNA) where: Base-Base interactions energy: -386.491 where: short stacking energy: -144.842 Base-Backbone interact. energy: 1.851 local terms energy: -128.472605 where: bonds (distance) C4'-P energy: -23.365 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -21.269 flat angles P-C4'-P energy: -17.623 tors. eta vs tors. theta energy: -39.950 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: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -488.606831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.606831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.503672 (E_RNA) where: Base-Base interactions energy: -358.765 where: short stacking energy: -135.534 Base-Backbone interact. energy: -0.042 local terms energy: -132.696636 where: bonds (distance) C4'-P energy: -27.600 bonds (distance) P-C4' energy: -23.733 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -15.531 tors. eta vs tors. theta energy: -38.986 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -471.116922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.116922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.555339 (E_RNA) where: Base-Base interactions energy: -356.107 where: short stacking energy: -138.175 Base-Backbone interact. energy: 1.162 local terms energy: -119.610339 where: bonds (distance) C4'-P energy: -13.074 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -16.368 tors. eta vs tors. theta energy: -37.985 Dist. restrs. and SS energy: 3.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -594.606511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.606511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.000474 (E_RNA) where: Base-Base interactions energy: -435.177 where: short stacking energy: -172.769 Base-Backbone interact. energy: -0.006 local terms energy: -159.818123 where: bonds (distance) C4'-P energy: -32.257 bonds (distance) P-C4' energy: -22.210 flat angles C4'-P-C4' energy: -32.860 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -50.473 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -585.336122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.336122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.819385 (E_RNA) where: Base-Base interactions energy: -426.510 where: short stacking energy: -162.920 Base-Backbone interact. energy: -0.008 local terms energy: -159.426643 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.125 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -592.069862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.069862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.528897 (E_RNA) where: Base-Base interactions energy: -426.135 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.005 local terms energy: -166.388714 where: bonds (distance) C4'-P energy: -28.550 bonds (distance) P-C4' energy: -29.202 flat angles C4'-P-C4' energy: -33.081 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -51.324 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: 3 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -542.850807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.850807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.119738 (E_RNA) where: Base-Base interactions energy: -394.056 where: short stacking energy: -137.534 Base-Backbone interact. energy: 1.688 local terms energy: -150.751680 where: bonds (distance) C4'-P energy: -24.095 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -38.236 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: 220 Temperature: 1.100000 Total energy: -511.103309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.103309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.141287 (E_RNA) where: Base-Base interactions energy: -380.358 where: short stacking energy: -137.029 Base-Backbone interact. energy: 1.100 local terms energy: -133.175140 where: bonds (distance) C4'-P energy: -24.619 bonds (distance) P-C4' energy: -21.239 flat angles C4'-P-C4' energy: -28.792 flat angles P-C4'-P energy: -20.955 tors. eta vs tors. theta energy: -37.571 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.292 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -520.825738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.825738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.235530 (E_RNA) where: Base-Base interactions energy: -390.203 where: short stacking energy: -144.855 Base-Backbone interact. energy: -0.327 local terms energy: -130.705479 where: bonds (distance) C4'-P energy: -18.894 bonds (distance) P-C4' energy: -21.784 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -18.906 tors. eta vs tors. theta energy: -41.296 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -505.298775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.298775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.169703 (E_RNA) where: Base-Base interactions energy: -360.791 where: short stacking energy: -133.199 Base-Backbone interact. energy: 1.709 local terms energy: -147.087543 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -24.237 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -38.266 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -519.329739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.329739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.052182 (E_RNA) where: Base-Base interactions energy: -380.304 where: short stacking energy: -142.722 Base-Backbone interact. energy: 0.888 local terms energy: -142.636346 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -26.752 flat angles C4'-P-C4' energy: -29.434 flat angles P-C4'-P energy: -22.698 tors. eta vs tors. theta energy: -37.625 Dist. restrs. and SS energy: 2.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -498.122663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.122663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.612559 (E_RNA) where: Base-Base interactions energy: -370.844 where: short stacking energy: -138.509 Base-Backbone interact. energy: -0.025 local terms energy: -127.743901 where: bonds (distance) C4'-P energy: -11.045 bonds (distance) P-C4' energy: -25.812 flat angles C4'-P-C4' energy: -29.660 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -39.803 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -428.257577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.257577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.223736 (E_RNA) where: Base-Base interactions energy: -306.597 where: short stacking energy: -117.934 Base-Backbone interact. energy: -0.629 local terms energy: -128.998085 where: bonds (distance) C4'-P energy: -17.651 bonds (distance) P-C4' energy: -29.746 flat angles C4'-P-C4' energy: -17.324 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -38.332 Dist. restrs. and SS energy: 7.966 (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: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -596.437585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.437585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.618783 (E_RNA) where: Base-Base interactions energy: -433.978 where: short stacking energy: -165.782 Base-Backbone interact. energy: -0.292 local terms energy: -162.348794 where: bonds (distance) C4'-P energy: -28.142 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -50.600 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: 221 Temperature: 0.950000 Total energy: -588.614892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.614892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.808195 (E_RNA) where: Base-Base interactions energy: -439.089 where: short stacking energy: -169.071 Base-Backbone interact. energy: -0.003 local terms energy: -150.705237 where: bonds (distance) C4'-P energy: -22.050 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -46.777 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -588.208728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.208728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.086654 (E_RNA) where: Base-Base interactions energy: -423.324 where: short stacking energy: -165.539 Base-Backbone interact. energy: -0.122 local terms energy: -165.640643 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -32.622 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -49.876 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -523.519820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.519820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.832993 (E_RNA) where: Base-Base interactions energy: -408.563 where: short stacking energy: -149.682 Base-Backbone interact. energy: 1.537 local terms energy: -118.806652 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -16.543 flat angles C4'-P-C4' energy: -25.247 flat angles P-C4'-P energy: -16.802 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -518.666076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.666076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.367211 (E_RNA) where: Base-Base interactions energy: -389.395 where: short stacking energy: -140.889 Base-Backbone interact. energy: 0.141 local terms energy: -131.113061 where: bonds (distance) C4'-P energy: -23.468 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -31.614 flat angles P-C4'-P energy: -21.755 tors. eta vs tors. theta energy: -38.379 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -524.922335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.922335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.486782 (E_RNA) where: Base-Base interactions energy: -389.077 where: short stacking energy: -145.716 Base-Backbone interact. energy: 4.185 local terms energy: -140.594538 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -23.523 tors. eta vs tors. theta energy: -42.233 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: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -508.150574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.150574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.426310 (E_RNA) where: Base-Base interactions energy: -371.311 where: short stacking energy: -134.848 Base-Backbone interact. energy: -0.505 local terms energy: -137.609903 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -19.470 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -39.291 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -509.561273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.561273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.100666 (E_RNA) where: Base-Base interactions energy: -379.485 where: short stacking energy: -138.698 Base-Backbone interact. energy: -0.076 local terms energy: -132.643376 where: bonds (distance) C4'-P energy: -28.001 bonds (distance) P-C4' energy: -23.576 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -17.407 tors. eta vs tors. theta energy: -37.160 Dist. restrs. and SS energy: 2.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -497.428087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.428087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.400202 (E_RNA) where: Base-Base interactions energy: -365.180 where: short stacking energy: -132.374 Base-Backbone interact. energy: 1.320 local terms energy: -135.540138 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -28.799 flat angles C4'-P-C4' energy: -24.740 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 1.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -444.509419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.509419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.405516 (E_RNA) where: Base-Base interactions energy: -329.824 where: short stacking energy: -124.414 Base-Backbone interact. energy: 1.775 local terms energy: -124.357141 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -23.657 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -17.886 tors. eta vs tors. theta energy: -30.236 Dist. restrs. and SS energy: 7.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -600.365646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.365646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.944758 (E_RNA) where: Base-Base interactions energy: -440.856 where: short stacking energy: -173.002 Base-Backbone interact. energy: -0.001 local terms energy: -160.087992 where: bonds (distance) C4'-P energy: -25.927 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -33.330 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -51.050 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: 2, replica: 6 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -582.179096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.179096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.554916 (E_RNA) where: Base-Base interactions energy: -425.402 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.000 local terms energy: -158.457473 where: bonds (distance) C4'-P energy: -23.162 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -24.354 tors. eta vs tors. theta energy: -49.393 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.305 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -588.928027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.928027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.498870 (E_RNA) where: Base-Base interactions energy: -427.820 where: short stacking energy: -166.832 Base-Backbone interact. energy: -0.156 local terms energy: -161.522383 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -29.521 flat angles P-C4'-P energy: -25.124 tors. eta vs tors. theta energy: -50.512 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -527.010850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.010850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.638693 (E_RNA) where: Base-Base interactions energy: -387.980 where: short stacking energy: -136.652 Base-Backbone interact. energy: -0.778 local terms energy: -138.881158 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -31.119 flat angles C4'-P-C4' energy: -31.522 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -37.059 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: 5, replica: 2 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -538.055585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.055585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.377239 (E_RNA) where: Base-Base interactions energy: -399.038 where: short stacking energy: -149.178 Base-Backbone interact. energy: 4.738 local terms energy: -144.077469 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -27.366 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -24.177 tors. eta vs tors. theta energy: -42.470 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: 3 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -515.720686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.720686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.963979 (E_RNA) where: Base-Base interactions energy: -381.055 where: short stacking energy: -139.864 Base-Backbone interact. energy: -1.318 local terms energy: -138.591070 where: bonds (distance) C4'-P energy: -14.583 bonds (distance) P-C4' energy: -33.923 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -37.378 Dist. restrs. and SS energy: 5.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -510.793213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.793213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.803109 (E_RNA) where: Base-Base interactions energy: -380.822 where: short stacking energy: -139.814 Base-Backbone interact. energy: 2.402 local terms energy: -133.697472 where: bonds (distance) C4'-P energy: -19.519 bonds (distance) P-C4' energy: -25.915 flat angles C4'-P-C4' energy: -26.570 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -39.171 Dist. restrs. and SS energy: 1.010 (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: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -507.241702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.241702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.969051 (E_RNA) where: Base-Base interactions energy: -385.423 where: short stacking energy: -140.956 Base-Backbone interact. energy: -0.292 local terms energy: -122.254375 where: bonds (distance) C4'-P energy: -13.532 bonds (distance) P-C4' energy: -23.908 flat angles C4'-P-C4' energy: -25.963 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -37.348 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: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -498.607693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.607693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.810086 (E_RNA) where: Base-Base interactions energy: -365.832 where: short stacking energy: -136.302 Base-Backbone interact. energy: -0.571 local terms energy: -134.407016 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -20.838 tors. eta vs tors. theta energy: -36.227 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -473.826681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.826681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.667846 (E_RNA) where: Base-Base interactions energy: -359.119 where: short stacking energy: -135.262 Base-Backbone interact. energy: 1.777 local terms energy: -119.325458 where: bonds (distance) C4'-P energy: -11.746 bonds (distance) P-C4' energy: -24.086 flat angles C4'-P-C4' energy: -27.567 flat angles P-C4'-P energy: -16.164 tors. eta vs tors. theta energy: -39.764 Dist. restrs. and SS energy: 2.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -601.379688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.379688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.836220 (E_RNA) where: Base-Base interactions energy: -431.753 where: short stacking energy: -171.982 Base-Backbone interact. energy: -0.002 local terms energy: -170.081534 where: bonds (distance) C4'-P energy: -28.043 bonds (distance) P-C4' energy: -32.373 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -50.212 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -593.725251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.725251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.955063 (E_RNA) where: Base-Base interactions energy: -436.284 where: short stacking energy: -170.206 Base-Backbone interact. energy: -0.001 local terms energy: -157.670966 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -32.229 flat angles P-C4'-P energy: -24.249 tors. eta vs tors. theta energy: -52.397 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -583.428428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.428428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.680763 (E_RNA) where: Base-Base interactions energy: -427.165 where: short stacking energy: -166.094 Base-Backbone interact. energy: -0.206 local terms energy: -156.975818 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -28.379 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.666 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -537.471687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.471687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.782938 (E_RNA) where: Base-Base interactions energy: -396.670 where: short stacking energy: -153.770 Base-Backbone interact. energy: 0.097 local terms energy: -141.209778 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -23.243 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -22.679 tors. eta vs tors. theta energy: -42.758 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -524.436795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.436795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.168710 (E_RNA) where: Base-Base interactions energy: -384.940 where: short stacking energy: -149.551 Base-Backbone interact. energy: 0.120 local terms energy: -143.348732 where: bonds (distance) C4'-P energy: -27.267 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -35.914 Dist. restrs. and SS energy: 3.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -521.204944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.204944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.749604 (E_RNA) where: Base-Base interactions energy: -385.908 where: short stacking energy: -144.237 Base-Backbone interact. energy: 1.375 local terms energy: -140.216007 where: bonds (distance) C4'-P energy: -19.790 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -38.913 Dist. restrs. and SS energy: 3.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -493.411134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.411134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.347724 (E_RNA) where: Base-Base interactions energy: -358.578 where: short stacking energy: -133.853 Base-Backbone interact. energy: -0.831 local terms energy: -138.938465 where: bonds (distance) C4'-P energy: -21.908 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -19.992 tors. eta vs tors. theta energy: -39.383 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -501.137061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.137061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.904091 (E_RNA) where: Base-Base interactions energy: -358.466 where: short stacking energy: -134.023 Base-Backbone interact. energy: -0.554 local terms energy: -143.883760 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -30.225 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -503.988256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.988256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.216949 (E_RNA) where: Base-Base interactions energy: -377.390 where: short stacking energy: -142.968 Base-Backbone interact. energy: 1.229 local terms energy: -132.055298 where: bonds (distance) C4'-P energy: -20.377 bonds (distance) P-C4' energy: -24.766 flat angles C4'-P-C4' energy: -27.435 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -36.298 Dist. restrs. and SS energy: 4.229 (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: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -495.592423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.592423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.832652 (E_RNA) where: Base-Base interactions energy: -377.971 where: short stacking energy: -136.741 Base-Backbone interact. energy: -0.432 local terms energy: -119.429448 where: bonds (distance) C4'-P energy: -16.440 bonds (distance) P-C4' energy: -20.013 flat angles C4'-P-C4' energy: -27.667 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -39.536 Dist. restrs. and SS energy: 2.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -601.588967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.588967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.740026 (E_RNA) where: Base-Base interactions energy: -429.248 where: short stacking energy: -161.756 Base-Backbone interact. energy: -0.151 local terms energy: -173.724764 where: bonds (distance) C4'-P energy: -29.635 bonds (distance) P-C4' energy: -31.266 flat angles C4'-P-C4' energy: -36.644 flat angles P-C4'-P energy: -26.098 tors. eta vs tors. theta energy: -50.082 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.384 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -601.848791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.848791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.016849 (E_RNA) where: Base-Base interactions energy: -438.839 where: short stacking energy: -167.412 Base-Backbone interact. energy: -0.289 local terms energy: -162.888927 where: bonds (distance) C4'-P energy: -25.677 bonds (distance) P-C4' energy: -28.046 flat angles C4'-P-C4' energy: -31.410 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -50.369 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -550.397178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.397178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.652173 (E_RNA) where: Base-Base interactions energy: -404.830 where: short stacking energy: -151.782 Base-Backbone interact. energy: 1.447 local terms energy: -147.269385 where: bonds (distance) C4'-P energy: -24.379 bonds (distance) P-C4' energy: -25.471 flat angles C4'-P-C4' energy: -30.447 flat angles P-C4'-P energy: -23.211 tors. eta vs tors. theta energy: -43.761 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: 6 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -578.847597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.847597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.005069 (E_RNA) where: Base-Base interactions energy: -430.926 where: short stacking energy: -164.569 Base-Backbone interact. energy: -0.336 local terms energy: -148.732965 where: bonds (distance) C4'-P energy: -24.587 bonds (distance) P-C4' energy: -26.124 flat angles C4'-P-C4' energy: -27.588 flat angles P-C4'-P energy: -20.381 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.989 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -547.102593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.102593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.379336 (E_RNA) where: Base-Base interactions energy: -404.881 where: short stacking energy: -146.406 Base-Backbone interact. energy: 4.009 local terms energy: -146.507399 where: bonds (distance) C4'-P energy: -21.576 bonds (distance) P-C4' energy: -26.747 flat angles C4'-P-C4' energy: -32.119 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -509.819201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.819201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.556636 (E_RNA) where: Base-Base interactions energy: -375.419 where: short stacking energy: -141.053 Base-Backbone interact. energy: 0.750 local terms energy: -136.887636 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -31.819 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -20.129 tors. eta vs tors. theta energy: -33.575 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -504.360590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.360590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.618325 (E_RNA) where: Base-Base interactions energy: -366.344 where: short stacking energy: -133.771 Base-Backbone interact. energy: -1.817 local terms energy: -137.457848 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -22.039 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -36.610 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -508.138638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.138638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.654493 (E_RNA) where: Base-Base interactions energy: -379.551 where: short stacking energy: -131.841 Base-Backbone interact. energy: -0.300 local terms energy: -129.169631 where: bonds (distance) C4'-P energy: -15.003 bonds (distance) P-C4' energy: -27.437 flat angles C4'-P-C4' energy: -23.989 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -40.699 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -502.946856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.946856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.010410 (E_RNA) where: Base-Base interactions energy: -382.639 where: short stacking energy: -139.414 Base-Backbone interact. energy: -0.578 local terms energy: -122.794108 where: bonds (distance) C4'-P energy: -12.672 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -23.940 flat angles P-C4'-P energy: -17.426 tors. eta vs tors. theta energy: -39.264 Dist. restrs. and SS energy: 3.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -487.455191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.455191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.144913 (E_RNA) where: Base-Base interactions energy: -357.034 where: short stacking energy: -134.871 Base-Backbone interact. energy: 0.445 local terms energy: -134.556160 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -39.168 Dist. restrs. and SS energy: 3.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -598.208840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.208840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.341144 (E_RNA) where: Base-Base interactions energy: -435.131 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.001 local terms energy: -163.208499 where: bonds (distance) C4'-P energy: -30.859 bonds (distance) P-C4' energy: -28.887 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -48.510 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -592.604298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.604298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.769740 (E_RNA) where: Base-Base interactions energy: -434.698 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.001 local terms energy: -158.070069 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -49.752 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -545.993752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.993752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.290727 (E_RNA) where: Base-Base interactions energy: -401.528 where: short stacking energy: -151.546 Base-Backbone interact. energy: 0.248 local terms energy: -145.010595 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -21.322 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -543.814808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.814808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.697236 (E_RNA) where: Base-Base interactions energy: -391.049 where: short stacking energy: -143.439 Base-Backbone interact. energy: 2.007 local terms energy: -155.655310 where: bonds (distance) C4'-P energy: -23.715 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -26.112 tors. eta vs tors. theta energy: -40.182 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: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -567.973993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.973993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.171967 (E_RNA) where: Base-Base interactions energy: -421.029 where: short stacking energy: -158.116 Base-Backbone interact. energy: -0.002 local terms energy: -147.617414 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -19.418 flat angles C4'-P-C4' energy: -28.620 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.086 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -524.416254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.416254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.841256 (E_RNA) where: Base-Base interactions energy: -389.873 where: short stacking energy: -142.934 Base-Backbone interact. energy: 0.804 local terms energy: -135.772413 where: bonds (distance) C4'-P energy: -19.515 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -31.352 flat angles P-C4'-P energy: -25.223 tors. eta vs tors. theta energy: -38.265 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: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -509.483668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.483668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.240791 (E_RNA) where: Base-Base interactions energy: -378.657 where: short stacking energy: -143.813 Base-Backbone interact. energy: -0.865 local terms energy: -132.491011 where: bonds (distance) C4'-P energy: -31.112 bonds (distance) P-C4' energy: -19.977 flat angles C4'-P-C4' energy: -27.152 flat angles P-C4'-P energy: -17.662 tors. eta vs tors. theta energy: -36.589 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.771 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -500.767748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.767748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.195760 (E_RNA) where: Base-Base interactions energy: -372.731 where: short stacking energy: -136.254 Base-Backbone interact. energy: 1.540 local terms energy: -132.004638 where: bonds (distance) C4'-P energy: -24.098 bonds (distance) P-C4' energy: -27.485 flat angles C4'-P-C4' energy: -25.813 flat angles P-C4'-P energy: -16.406 tors. eta vs tors. theta energy: -38.202 Dist. restrs. and SS energy: 2.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -517.762775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.762775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.929167 (E_RNA) where: Base-Base interactions energy: -380.360 where: short stacking energy: -136.540 Base-Backbone interact. energy: -0.297 local terms energy: -138.272506 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -41.405 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: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -494.777743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.777743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.459792 (E_RNA) where: Base-Base interactions energy: -363.265 where: short stacking energy: -135.840 Base-Backbone interact. energy: -0.135 local terms energy: -134.059250 where: bonds (distance) C4'-P energy: -16.394 bonds (distance) P-C4' energy: -26.750 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -39.051 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -593.701559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.701559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.011844 (E_RNA) where: Base-Base interactions energy: -430.215 where: short stacking energy: -166.054 Base-Backbone interact. energy: -0.002 local terms energy: -163.795042 where: bonds (distance) C4'-P energy: -29.257 bonds (distance) P-C4' energy: -30.135 flat angles C4'-P-C4' energy: -31.220 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -49.201 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -586.512551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.512551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.717610 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -168.895 Base-Backbone interact. energy: -0.001 local terms energy: -152.706938 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -26.783 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -22.642 tors. eta vs tors. theta energy: -50.448 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: 226 Temperature: 1.000000 Total energy: -549.510320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.510320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.743353 (E_RNA) where: Base-Base interactions energy: -408.011 where: short stacking energy: -150.014 Base-Backbone interact. energy: -0.219 local terms energy: -141.513032 where: bonds (distance) C4'-P energy: -20.402 bonds (distance) P-C4' energy: -28.678 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -21.368 tors. eta vs tors. theta energy: -39.975 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: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -552.783400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.783400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.280902 (E_RNA) where: Base-Base interactions energy: -415.761 where: short stacking energy: -155.344 Base-Backbone interact. energy: 1.980 local terms energy: -139.499923 where: bonds (distance) C4'-P energy: -23.589 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -28.992 flat angles P-C4'-P energy: -22.370 tors. eta vs tors. theta energy: -40.731 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: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -567.216287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.216287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.279608 (E_RNA) where: Base-Base interactions energy: -416.181 where: short stacking energy: -163.665 Base-Backbone interact. energy: -0.003 local terms energy: -151.095916 where: bonds (distance) C4'-P energy: -17.396 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -33.439 flat angles P-C4'-P energy: -26.866 tors. eta vs tors. theta energy: -49.732 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: 6, replica: 10 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -520.671275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.671275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.019504 (E_RNA) where: Base-Base interactions energy: -388.754 where: short stacking energy: -130.449 Base-Backbone interact. energy: 0.173 local terms energy: -132.438250 where: bonds (distance) C4'-P energy: -19.532 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -36.728 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -511.165187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.165187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.188677 (E_RNA) where: Base-Base interactions energy: -391.610 where: short stacking energy: -140.126 Base-Backbone interact. energy: -0.301 local terms energy: -120.278318 where: bonds (distance) C4'-P energy: -11.346 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -23.514 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -35.880 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: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -509.196564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.196564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.826955 (E_RNA) where: Base-Base interactions energy: -382.826 where: short stacking energy: -141.835 Base-Backbone interact. energy: -0.375 local terms energy: -129.683234 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -21.247 flat angles C4'-P-C4' energy: -27.341 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -37.727 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.058 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -542.839018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.839018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.951245 (E_RNA) where: Base-Base interactions energy: -392.044 where: short stacking energy: -150.881 Base-Backbone interact. energy: -0.063 local terms energy: -152.077892 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -30.288 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -20.011 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -477.721029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.721029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.370599 (E_RNA) where: Base-Base interactions energy: -348.785 where: short stacking energy: -127.447 Base-Backbone interact. energy: -1.121 local terms energy: -131.465297 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -20.542 flat angles C4'-P-C4' energy: -28.403 flat angles P-C4'-P energy: -24.570 tors. eta vs tors. theta energy: -33.260 Dist. restrs. and SS energy: 3.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -599.842713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.842713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.034555 (E_RNA) where: Base-Base interactions energy: -433.152 where: short stacking energy: -168.186 Base-Backbone interact. energy: -0.000 local terms energy: -166.882325 where: bonds (distance) C4'-P energy: -23.549 bonds (distance) P-C4' energy: -32.354 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -28.294 tors. eta vs tors. theta energy: -49.963 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -596.452797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.452797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.754371 (E_RNA) where: Base-Base interactions energy: -435.669 where: short stacking energy: -169.708 Base-Backbone interact. energy: -0.003 local terms energy: -161.082436 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -29.964 flat angles P-C4'-P energy: -25.118 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -554.923202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.923202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.040954 (E_RNA) where: Base-Base interactions energy: -409.725 where: short stacking energy: -151.720 Base-Backbone interact. energy: -0.847 local terms energy: -144.468746 where: bonds (distance) C4'-P energy: -19.323 bonds (distance) P-C4' energy: -32.681 flat angles C4'-P-C4' energy: -30.542 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -42.474 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: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -577.773247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.773247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.904579 (E_RNA) where: Base-Base interactions energy: -427.544 where: short stacking energy: -166.579 Base-Backbone interact. energy: -0.000 local terms energy: -153.450123 where: bonds (distance) C4'-P energy: -26.089 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -32.147 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -545.097016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.097016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.617128 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -146.529 Base-Backbone interact. energy: 1.968 local terms energy: -150.743637 where: bonds (distance) C4'-P energy: -28.597 bonds (distance) P-C4' energy: -29.479 flat angles C4'-P-C4' energy: -32.877 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -527.439608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.439608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.144339 (E_RNA) where: Base-Base interactions energy: -385.685 where: short stacking energy: -139.417 Base-Backbone interact. energy: 2.705 local terms energy: -147.165119 where: bonds (distance) C4'-P energy: -24.548 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -22.455 tors. eta vs tors. theta energy: -42.317 Dist. restrs. and SS energy: 2.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -500.331975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.331975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.078744 (E_RNA) where: Base-Base interactions energy: -368.159 where: short stacking energy: -138.049 Base-Backbone interact. energy: -1.092 local terms energy: -135.827696 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -22.103 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -37.433 Dist. restrs. and SS energy: 4.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -555.607992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.607992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.898376 (E_RNA) where: Base-Base interactions energy: -420.241 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.032 local terms energy: -135.624898 where: bonds (distance) C4'-P energy: -24.154 bonds (distance) P-C4' energy: -17.284 flat angles C4'-P-C4' energy: -25.676 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -48.286 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: 9, replica: 9 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -497.121726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.121726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.887030 (E_RNA) where: Base-Base interactions energy: -367.706 where: short stacking energy: -131.855 Base-Backbone interact. energy: -1.120 local terms energy: -131.313921 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 2.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.253 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -437.210513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.210513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.192625 (E_RNA) where: Base-Base interactions energy: -328.058 where: short stacking energy: -128.248 Base-Backbone interact. energy: 4.274 local terms energy: -121.408415 where: bonds (distance) C4'-P energy: -16.117 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -31.741 Dist. restrs. and SS energy: 7.982 (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: 4 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -600.802620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.802620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.924413 (E_RNA) where: Base-Base interactions energy: -439.219 where: short stacking energy: -163.741 Base-Backbone interact. energy: -0.001 local terms energy: -161.704840 where: bonds (distance) C4'-P energy: -25.084 bonds (distance) P-C4' energy: -30.004 flat angles C4'-P-C4' energy: -31.537 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -50.253 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: 1 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -587.887001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.887001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.259552 (E_RNA) where: Base-Base interactions energy: -429.278 where: short stacking energy: -164.578 Base-Backbone interact. energy: -0.001 local terms energy: -158.980562 where: bonds (distance) C4'-P energy: -25.454 bonds (distance) P-C4' energy: -33.634 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -25.175 tors. eta vs tors. theta energy: -48.353 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -578.398065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.398065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.884628 (E_RNA) where: Base-Base interactions energy: -419.135 where: short stacking energy: -163.984 Base-Backbone interact. energy: -0.003 local terms energy: -160.371364 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -48.039 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -542.024786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.024786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.571612 (E_RNA) where: Base-Base interactions energy: -397.073 where: short stacking energy: -148.858 Base-Backbone interact. energy: 4.736 local terms energy: -150.234423 where: bonds (distance) C4'-P energy: -20.255 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -44.569 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -542.868890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.868890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.297658 (E_RNA) where: Base-Base interactions energy: -409.489 where: short stacking energy: -149.306 Base-Backbone interact. energy: 0.623 local terms energy: -134.432055 where: bonds (distance) C4'-P energy: -17.242 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -23.753 tors. eta vs tors. theta energy: -38.091 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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -533.180928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.180928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.655832 (E_RNA) where: Base-Base interactions energy: -390.132 where: short stacking energy: -141.206 Base-Backbone interact. energy: -0.436 local terms energy: -143.087691 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -33.851 flat angles P-C4'-P energy: -22.090 tors. eta vs tors. theta energy: -40.360 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -540.268895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.268895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.563795 (E_RNA) where: Base-Base interactions energy: -400.251 where: short stacking energy: -150.604 Base-Backbone interact. energy: -0.939 local terms energy: -141.341874 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -20.613 flat angles C4'-P-C4' energy: -28.985 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -49.394 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.969 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -512.112901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.112901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.620255 (E_RNA) where: Base-Base interactions energy: -378.998 where: short stacking energy: -139.262 Base-Backbone interact. energy: 1.414 local terms energy: -135.036015 where: bonds (distance) C4'-P energy: -20.349 bonds (distance) P-C4' energy: -28.489 flat angles C4'-P-C4' energy: -27.489 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -37.687 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: 9 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -493.279184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.279184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.688189 (E_RNA) where: Base-Base interactions energy: -365.718 where: short stacking energy: -134.689 Base-Backbone interact. energy: 0.204 local terms energy: -128.247313 where: bonds (distance) C4'-P energy: -23.465 bonds (distance) P-C4' energy: -23.240 flat angles C4'-P-C4' energy: -23.839 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -36.925 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -470.670562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.670562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.354943 (E_RNA) where: Base-Base interactions energy: -362.584 where: short stacking energy: -126.339 Base-Backbone interact. energy: 0.168 local terms energy: -110.939021 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -18.069 flat angles C4'-P-C4' energy: -24.619 flat angles P-C4'-P energy: -14.593 tors. eta vs tors. theta energy: -32.000 Dist. restrs. and SS energy: 2.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -593.710566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.710566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.881085 (E_RNA) where: Base-Base interactions energy: -428.160 where: short stacking energy: -163.774 Base-Backbone interact. energy: -0.003 local terms energy: -166.164269 where: bonds (distance) C4'-P energy: -30.892 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.357 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.446 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -573.313211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.313211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.675837 (E_RNA) where: Base-Base interactions energy: -419.526 where: short stacking energy: -158.437 Base-Backbone interact. energy: -0.002 local terms energy: -155.107180 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -25.511 flat angles P-C4'-P energy: -25.205 tors. eta vs tors. theta energy: -48.160 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.959 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -579.943058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.943058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.985763 (E_RNA) where: Base-Base interactions energy: -432.254 where: short stacking energy: -166.133 Base-Backbone interact. energy: -0.005 local terms energy: -147.726471 where: bonds (distance) C4'-P energy: -20.105 bonds (distance) P-C4' energy: -27.026 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -23.440 tors. eta vs tors. theta energy: -49.897 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: 4, replica: 7 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -547.691773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.691773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.861623 (E_RNA) where: Base-Base interactions energy: -410.154 where: short stacking energy: -144.310 Base-Backbone interact. energy: -0.176 local terms energy: -137.531997 where: bonds (distance) C4'-P energy: -28.226 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -28.128 flat angles P-C4'-P energy: -19.198 tors. eta vs tors. theta energy: -38.285 Dist. restrs. and SS energy: 0.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -536.314901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.314901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.729883 (E_RNA) where: Base-Base interactions energy: -399.390 where: short stacking energy: -155.293 Base-Backbone interact. energy: 0.908 local terms energy: -138.248191 where: bonds (distance) C4'-P energy: -24.576 bonds (distance) P-C4' energy: -24.105 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -42.554 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -556.551500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.551500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.178792 (E_RNA) where: Base-Base interactions energy: -413.753 where: short stacking energy: -152.001 Base-Backbone interact. energy: -0.011 local terms energy: -143.614413 where: bonds (distance) C4'-P energy: -28.179 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -21.446 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.200 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -517.453057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.453057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.321856 (E_RNA) where: Base-Base interactions energy: -379.767 where: short stacking energy: -141.527 Base-Backbone interact. energy: 0.197 local terms energy: -140.751543 where: bonds (distance) C4'-P energy: -19.759 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -44.186 Dist. restrs. and SS energy: 2.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -508.869933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.869933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.243917 (E_RNA) where: Base-Base interactions energy: -372.528 where: short stacking energy: -136.009 Base-Backbone interact. energy: 0.854 local terms energy: -142.569668 where: bonds (distance) C4'-P energy: -28.051 bonds (distance) P-C4' energy: -27.479 flat angles C4'-P-C4' energy: -30.609 flat angles P-C4'-P energy: -17.045 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 5.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -494.227982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.227982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.615663 (E_RNA) where: Base-Base interactions energy: -378.145 where: short stacking energy: -135.970 Base-Backbone interact. energy: -0.325 local terms energy: -121.145668 where: bonds (distance) C4'-P energy: -23.947 bonds (distance) P-C4' energy: -21.480 flat angles C4'-P-C4' energy: -21.386 flat angles P-C4'-P energy: -16.443 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 5.388 (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: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -479.409957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.409957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.229302 (E_RNA) where: Base-Base interactions energy: -352.055 where: short stacking energy: -129.657 Base-Backbone interact. energy: 0.447 local terms energy: -131.620978 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -25.824 flat angles C4'-P-C4' energy: -25.120 flat angles P-C4'-P energy: -16.641 tors. eta vs tors. theta energy: -35.937 Dist. restrs. and SS energy: 3.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -585.477311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.477311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.815183 (E_RNA) where: Base-Base interactions energy: -427.723 where: short stacking energy: -166.298 Base-Backbone interact. energy: -0.002 local terms energy: -158.733000 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -25.334 flat angles C4'-P-C4' energy: -34.058 flat angles P-C4'-P energy: -22.396 tors. eta vs tors. theta energy: -47.784 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.643 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -584.834566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.834566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.022716 (E_RNA) where: Base-Base interactions energy: -428.784 where: short stacking energy: -159.552 Base-Backbone interact. energy: -0.011 local terms energy: -156.595437 where: bonds (distance) C4'-P energy: -27.066 bonds (distance) P-C4' energy: -28.355 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -22.238 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.368 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -575.815513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.815513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.983862 (E_RNA) where: Base-Base interactions energy: -421.083 where: short stacking energy: -161.212 Base-Backbone interact. energy: -0.001 local terms energy: -155.577730 where: bonds (distance) C4'-P energy: -29.904 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.678 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -537.399883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.399883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.408687 (E_RNA) where: Base-Base interactions energy: -392.032 where: short stacking energy: -141.476 Base-Backbone interact. energy: 2.268 local terms energy: -148.645122 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -28.715 flat angles C4'-P-C4' energy: -26.820 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -41.259 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -565.927922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.927922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.554801 (E_RNA) where: Base-Base interactions energy: -414.896 where: short stacking energy: -161.571 Base-Backbone interact. energy: -0.038 local terms energy: -151.621049 where: bonds (distance) C4'-P energy: -26.452 bonds (distance) P-C4' energy: -30.457 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -18.454 tors. eta vs tors. theta energy: -49.339 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: 6, replica: 2 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -525.122661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.122661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.486406 (E_RNA) where: Base-Base interactions energy: -380.866 where: short stacking energy: -144.840 Base-Backbone interact. energy: -0.321 local terms energy: -144.298796 where: bonds (distance) C4'-P energy: -23.907 bonds (distance) P-C4' energy: -32.835 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -20.303 tors. eta vs tors. theta energy: -41.300 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: 7, replica: 9 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -516.108759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.108759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.673236 (E_RNA) where: Base-Base interactions energy: -389.771 where: short stacking energy: -143.765 Base-Backbone interact. energy: 2.407 local terms energy: -129.309640 where: bonds (distance) C4'-P energy: -19.098 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -37.702 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: 230 Temperature: 1.250000 Total energy: -498.519357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.519357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.755721 (E_RNA) where: Base-Base interactions energy: -370.571 where: short stacking energy: -139.969 Base-Backbone interact. energy: 0.142 local terms energy: -130.326734 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -17.097 tors. eta vs tors. theta energy: -34.836 Dist. restrs. and SS energy: 2.236 (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: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -507.262319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.262319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.086017 (E_RNA) where: Base-Base interactions energy: -382.476 where: short stacking energy: -143.705 Base-Backbone interact. energy: 6.863 local terms energy: -134.473023 where: bonds (distance) C4'-P energy: -27.395 bonds (distance) P-C4' energy: -22.657 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -19.193 tors. eta vs tors. theta energy: -35.935 Dist. restrs. and SS energy: 2.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -482.400177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.400177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.277333 (E_RNA) where: Base-Base interactions energy: -353.549 where: short stacking energy: -128.304 Base-Backbone interact. energy: 0.011 local terms energy: -133.739974 where: bonds (distance) C4'-P energy: -26.692 bonds (distance) P-C4' energy: -27.494 flat angles C4'-P-C4' energy: -20.757 flat angles P-C4'-P energy: -19.428 tors. eta vs tors. theta energy: -39.369 Dist. restrs. and SS energy: 4.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -598.584078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.584078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.810991 (E_RNA) where: Base-Base interactions energy: -433.223 where: short stacking energy: -166.944 Base-Backbone interact. energy: -0.000 local terms energy: -165.987073 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -32.088 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -48.856 Dist. restrs. and SS energy: 0.227 (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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -588.369189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.369189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.472142 (E_RNA) where: Base-Base interactions energy: -429.590 where: short stacking energy: -171.115 Base-Backbone interact. energy: 1.936 local terms energy: -160.818267 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -28.861 flat angles C4'-P-C4' energy: -28.375 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -50.358 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: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -574.513994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.513994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.971075 (E_RNA) where: Base-Base interactions energy: -413.268 where: short stacking energy: -160.701 Base-Backbone interact. energy: -0.004 local terms energy: -161.699294 where: bonds (distance) C4'-P energy: -33.472 bonds (distance) P-C4' energy: -23.089 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -48.864 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: 231 Temperature: 1.050000 Total energy: -580.195156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.707662 (E_RNA) where: Base-Base interactions energy: -421.448 where: short stacking energy: -160.950 Base-Backbone interact. energy: -0.576 local terms energy: -158.683490 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -25.571 flat angles C4'-P-C4' energy: -33.547 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.934 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -527.827685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.827685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.845148 (E_RNA) where: Base-Base interactions energy: -390.632 where: short stacking energy: -144.557 Base-Backbone interact. energy: 0.645 local terms energy: -141.857997 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -27.164 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -24.417 tors. eta vs tors. theta energy: -38.683 Dist. restrs. and SS energy: 4.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -532.724448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.724448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.504120 (E_RNA) where: Base-Base interactions energy: -388.756 where: short stacking energy: -141.629 Base-Backbone interact. energy: 2.868 local terms energy: -147.616514 where: bonds (distance) C4'-P energy: -22.959 bonds (distance) P-C4' energy: -26.559 flat angles C4'-P-C4' energy: -32.410 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -41.621 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -517.193351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.193351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.772537 (E_RNA) where: Base-Base interactions energy: -397.973 where: short stacking energy: -144.813 Base-Backbone interact. energy: 3.292 local terms energy: -123.091279 where: bonds (distance) C4'-P energy: -24.447 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -20.014 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -37.688 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -502.979346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.979346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.902287 (E_RNA) where: Base-Base interactions energy: -376.679 where: short stacking energy: -140.656 Base-Backbone interact. energy: 0.132 local terms energy: -129.355351 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -24.609 flat angles C4'-P-C4' energy: -25.225 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -37.813 Dist. restrs. and SS energy: 2.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -508.023107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.023107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.808871 (E_RNA) where: Base-Base interactions energy: -374.909 where: short stacking energy: -139.404 Base-Backbone interact. energy: 1.188 local terms energy: -141.532557 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -23.950 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -42.602 Dist. restrs. and SS energy: 3.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.445 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -494.078288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.078288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.730066 (E_RNA) where: Base-Base interactions energy: -367.080 where: short stacking energy: -136.569 Base-Backbone interact. energy: 0.698 local terms energy: -130.347619 where: bonds (distance) C4'-P energy: -21.078 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -23.906 flat angles P-C4'-P energy: -17.026 tors. eta vs tors. theta energy: -42.753 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -597.174539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.174539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.507079 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -161.814 Base-Backbone interact. energy: -0.002 local terms energy: -166.480286 where: bonds (distance) C4'-P energy: -28.823 bonds (distance) P-C4' energy: -28.393 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -52.152 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: 6 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -591.057579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.057579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.288870 (E_RNA) where: Base-Base interactions energy: -428.050 where: short stacking energy: -166.255 Base-Backbone interact. energy: 0.148 local terms energy: -163.386876 where: bonds (distance) C4'-P energy: -23.690 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -34.659 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -49.812 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: 8 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -586.689777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.689777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.961900 (E_RNA) where: Base-Base interactions energy: -430.977 where: short stacking energy: -163.568 Base-Backbone interact. energy: -0.001 local terms energy: -155.984165 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -19.941 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -51.471 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: 232 Temperature: 1.050000 Total energy: -582.139791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.139791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.527387 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -164.277 Base-Backbone interact. energy: -0.008 local terms energy: -152.395346 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -24.768 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -24.618 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -526.800057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.800057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.008055 (E_RNA) where: Base-Base interactions energy: -386.177 where: short stacking energy: -144.284 Base-Backbone interact. energy: 0.012 local terms energy: -145.843278 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 5.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -528.749049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.749049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.066756 (E_RNA) where: Base-Base interactions energy: -388.113 where: short stacking energy: -142.355 Base-Backbone interact. energy: 0.084 local terms energy: -143.037962 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -30.719 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -20.433 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -519.916838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.916838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.257240 (E_RNA) where: Base-Base interactions energy: -379.762 where: short stacking energy: -143.452 Base-Backbone interact. energy: -0.573 local terms energy: -139.923030 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -19.927 flat angles C4'-P-C4' energy: -28.716 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -39.941 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: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -510.961597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.961597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.916469 (E_RNA) where: Base-Base interactions energy: -372.677 where: short stacking energy: -134.603 Base-Backbone interact. energy: -0.450 local terms energy: -139.789066 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.708 flat angles C4'-P-C4' energy: -26.992 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -40.972 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -494.842430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.842430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.349060 (E_RNA) where: Base-Base interactions energy: -365.254 where: short stacking energy: -131.455 Base-Backbone interact. energy: -0.584 local terms energy: -130.632051 where: bonds (distance) C4'-P energy: -19.499 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -475.064054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.064054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.452594 (E_RNA) where: Base-Base interactions energy: -363.535 where: short stacking energy: -132.507 Base-Backbone interact. energy: 0.123 local terms energy: -114.040465 where: bonds (distance) C4'-P energy: -22.501 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -20.111 flat angles P-C4'-P energy: -11.699 tors. eta vs tors. theta energy: -37.910 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -597.136213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.136213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.183068 (E_RNA) where: Base-Base interactions energy: -425.592 where: short stacking energy: -166.178 Base-Backbone interact. energy: -0.003 local terms energy: -171.588342 where: bonds (distance) C4'-P energy: -31.608 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -24.948 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -593.862285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.862285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.117149 (E_RNA) where: Base-Base interactions energy: -432.657 where: short stacking energy: -166.070 Base-Backbone interact. energy: -0.000 local terms energy: -162.293071 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -49.975 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -588.892863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.892863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.158186 (E_RNA) where: Base-Base interactions energy: -428.483 where: short stacking energy: -170.535 Base-Backbone interact. energy: 0.814 local terms energy: -161.488871 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.139 flat angles C4'-P-C4' energy: -34.961 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -52.829 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: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -578.540162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.540162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.685720 (E_RNA) where: Base-Base interactions energy: -431.409 where: short stacking energy: -166.820 Base-Backbone interact. energy: -0.001 local terms energy: -148.112481 where: bonds (distance) C4'-P energy: -26.714 bonds (distance) P-C4' energy: -19.949 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -535.850444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.850444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.461510 (E_RNA) where: Base-Base interactions energy: -404.606 where: short stacking energy: -151.018 Base-Backbone interact. energy: 0.946 local terms energy: -132.801866 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -24.452 flat angles C4'-P-C4' energy: -33.117 flat angles P-C4'-P energy: -16.770 tors. eta vs tors. theta energy: -37.122 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -517.661612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.661612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.189507 (E_RNA) where: Base-Base interactions energy: -389.162 where: short stacking energy: -145.840 Base-Backbone interact. energy: 1.080 local terms energy: -130.107281 where: bonds (distance) C4'-P energy: -19.048 bonds (distance) P-C4' energy: -20.391 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -38.720 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -501.733281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.733281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.923893 (E_RNA) where: Base-Base interactions energy: -365.511 where: short stacking energy: -135.768 Base-Backbone interact. energy: -0.291 local terms energy: -137.122067 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -23.983 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -19.347 tors. eta vs tors. theta energy: -38.390 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -524.652747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.652747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.493788 (E_RNA) where: Base-Base interactions energy: -376.375 where: short stacking energy: -135.764 Base-Backbone interact. energy: -0.337 local terms energy: -149.640772 where: bonds (distance) C4'-P energy: -26.589 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -37.868 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.860 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -500.179660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.179660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.285098 (E_RNA) where: Base-Base interactions energy: -367.661 where: short stacking energy: -133.784 Base-Backbone interact. energy: -0.257 local terms energy: -136.367061 where: bonds (distance) C4'-P energy: -20.766 bonds (distance) P-C4' energy: -24.460 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -40.117 Dist. restrs. and SS energy: 4.105 (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: 10 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -483.457320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.457320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.688866 (E_RNA) where: Base-Base interactions energy: -369.015 where: short stacking energy: -131.974 Base-Backbone interact. energy: -1.048 local terms energy: -119.625828 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -15.257 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -20.991 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -597.460911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.460911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.647880 (E_RNA) where: Base-Base interactions energy: -438.669 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.001 local terms energy: -158.977646 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -51.190 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: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -594.456743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.456743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.714861 (E_RNA) where: Base-Base interactions energy: -428.745 where: short stacking energy: -164.560 Base-Backbone interact. energy: -0.001 local terms energy: -165.969134 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -27.535 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -584.784109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.784109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.916977 (E_RNA) where: Base-Base interactions energy: -425.077 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.002 local terms energy: -159.912830 where: bonds (distance) C4'-P energy: -24.187 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -49.614 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -576.677299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.677299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.100033 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -162.770 Base-Backbone interact. energy: -0.000 local terms energy: -152.843806 where: bonds (distance) C4'-P energy: -22.365 bonds (distance) P-C4' energy: -28.596 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -22.556 tors. eta vs tors. theta energy: -48.922 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -524.670340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.670340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.078373 (E_RNA) where: Base-Base interactions energy: -384.174 where: short stacking energy: -142.348 Base-Backbone interact. energy: 0.266 local terms energy: -141.170292 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -28.138 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -18.792 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -531.064079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.064079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.723482 (E_RNA) where: Base-Base interactions energy: -402.033 where: short stacking energy: -153.124 Base-Backbone interact. energy: -0.903 local terms energy: -128.787801 where: bonds (distance) C4'-P energy: -21.556 bonds (distance) P-C4' energy: -14.064 flat angles C4'-P-C4' energy: -31.114 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -43.734 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: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -510.534141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.534141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.106324 (E_RNA) where: Base-Base interactions energy: -379.550 where: short stacking energy: -139.903 Base-Backbone interact. energy: 0.145 local terms energy: -132.798813 where: bonds (distance) C4'-P energy: -28.710 bonds (distance) P-C4' energy: -23.526 flat angles C4'-P-C4' energy: -25.188 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -40.447 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -485.292101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.292101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.731206 (E_RNA) where: Base-Base interactions energy: -359.703 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.124 local terms energy: -126.904268 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -26.580 flat angles P-C4'-P energy: -20.028 tors. eta vs tors. theta energy: -33.686 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -499.741049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.741049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.965526 (E_RNA) where: Base-Base interactions energy: -367.154 where: short stacking energy: -139.988 Base-Backbone interact. energy: -0.172 local terms energy: -134.639907 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -16.331 flat angles C4'-P-C4' energy: -34.051 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -40.803 Dist. restrs. and SS energy: 2.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -481.205309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.205309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.326167 (E_RNA) where: Base-Base interactions energy: -358.654 where: short stacking energy: -128.278 Base-Backbone interact. energy: 1.563 local terms energy: -125.234968 where: bonds (distance) C4'-P energy: -19.783 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -18.286 tors. eta vs tors. theta energy: -36.742 Dist. restrs. and SS energy: 1.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -603.041003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.041003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.184033 (E_RNA) where: Base-Base interactions energy: -432.018 where: short stacking energy: -162.584 Base-Backbone interact. energy: -0.000 local terms energy: -171.165486 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -52.925 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: 235 Temperature: 0.950000 Total energy: -595.529002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.529002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.841641 (E_RNA) where: Base-Base interactions energy: -428.051 where: short stacking energy: -162.162 Base-Backbone interact. energy: -0.004 local terms energy: -169.053251 where: bonds (distance) C4'-P energy: -22.630 bonds (distance) P-C4' energy: -33.147 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -590.594182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.594182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.618923 (E_RNA) where: Base-Base interactions energy: -423.478 where: short stacking energy: -169.024 Base-Backbone interact. energy: 0.098 local terms energy: -167.239196 where: bonds (distance) C4'-P energy: -28.671 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -25.063 tors. eta vs tors. theta energy: -51.462 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -579.642378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.642378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.739798 (E_RNA) where: Base-Base interactions energy: -426.183 where: short stacking energy: -165.191 Base-Backbone interact. energy: -0.004 local terms energy: -153.553128 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -17.682 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -51.074 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: 7 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -530.601649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.601649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.365418 (E_RNA) where: Base-Base interactions energy: -391.550 where: short stacking energy: -144.979 Base-Backbone interact. energy: -0.105 local terms energy: -140.710104 where: bonds (distance) C4'-P energy: -23.728 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -32.437 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -535.488746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.488746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.127372 (E_RNA) where: Base-Base interactions energy: -391.929 where: short stacking energy: -149.754 Base-Backbone interact. energy: 1.896 local terms energy: -146.094343 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -29.808 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -522.366561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.366561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.140617 (E_RNA) where: Base-Base interactions energy: -396.741 where: short stacking energy: -152.937 Base-Backbone interact. energy: -0.558 local terms energy: -125.841660 where: bonds (distance) C4'-P energy: -16.937 bonds (distance) P-C4' energy: -15.993 flat angles C4'-P-C4' energy: -28.206 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -40.155 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -507.217479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.217479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.805599 (E_RNA) where: Base-Base interactions energy: -386.877 where: short stacking energy: -144.578 Base-Backbone interact. energy: -0.097 local terms energy: -123.831120 where: bonds (distance) C4'-P energy: -12.710 bonds (distance) P-C4' energy: -27.372 flat angles C4'-P-C4' energy: -26.280 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 3.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -488.590694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.590694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.792198 (E_RNA) where: Base-Base interactions energy: -353.658 where: short stacking energy: -133.370 Base-Backbone interact. energy: -0.557 local terms energy: -135.576394 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -22.218 tors. eta vs tors. theta energy: -34.799 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -428.119267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.119267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.093342 (E_RNA) where: Base-Base interactions energy: -317.919 where: short stacking energy: -115.658 Base-Backbone interact. energy: -0.366 local terms energy: -115.808200 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -20.305 flat angles P-C4'-P energy: -18.900 tors. eta vs tors. theta energy: -28.485 Dist. restrs. and SS energy: 5.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -602.005033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.005033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.459543 (E_RNA) where: Base-Base interactions energy: -441.421 where: short stacking energy: -165.953 Base-Backbone interact. energy: -0.241 local terms energy: -160.797431 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -33.567 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -583.657183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.657183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.798202 (E_RNA) where: Base-Base interactions energy: -431.550 where: short stacking energy: -163.761 Base-Backbone interact. energy: -0.001 local terms energy: -153.330811 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -24.810 flat angles C4'-P-C4' energy: -28.061 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.084 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -590.206574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.206574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.631050 (E_RNA) where: Base-Base interactions energy: -427.617 where: short stacking energy: -168.983 Base-Backbone interact. energy: -0.616 local terms energy: -162.397673 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -49.491 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: 236 Temperature: 1.050000 Total energy: -573.519734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.519734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.312918 (E_RNA) where: Base-Base interactions energy: -425.062 where: short stacking energy: -163.117 Base-Backbone interact. energy: -0.581 local terms energy: -149.352948 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.682 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -529.072231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.072231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.541584 (E_RNA) where: Base-Base interactions energy: -391.007 where: short stacking energy: -144.012 Base-Backbone interact. energy: 1.508 local terms energy: -141.042347 where: bonds (distance) C4'-P energy: -24.764 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -28.349 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -523.945585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.945585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.789056 (E_RNA) where: Base-Base interactions energy: -388.086 where: short stacking energy: -141.188 Base-Backbone interact. energy: 2.071 local terms energy: -138.773856 where: bonds (distance) C4'-P energy: -25.509 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -39.652 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -506.544335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.544335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.230291 (E_RNA) where: Base-Base interactions energy: -380.921 where: short stacking energy: -134.224 Base-Backbone interact. energy: -0.146 local terms energy: -126.163094 where: bonds (distance) C4'-P energy: -22.410 bonds (distance) P-C4' energy: -18.199 flat angles C4'-P-C4' energy: -27.220 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -36.016 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -511.419713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.419713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.254306 (E_RNA) where: Base-Base interactions energy: -386.073 where: short stacking energy: -139.705 Base-Backbone interact. energy: 1.056 local terms energy: -128.237197 where: bonds (distance) C4'-P energy: -21.355 bonds (distance) P-C4' energy: -22.578 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -38.039 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -507.776046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.776046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.089395 (E_RNA) where: Base-Base interactions energy: -376.845 where: short stacking energy: -134.133 Base-Backbone interact. energy: 0.462 local terms energy: -133.706372 where: bonds (distance) C4'-P energy: -19.709 bonds (distance) P-C4' energy: -23.896 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -18.953 tors. eta vs tors. theta energy: -39.919 Dist. restrs. and SS energy: 2.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -479.172931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.172931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.003594 (E_RNA) where: Base-Base interactions energy: -349.916 where: short stacking energy: -121.127 Base-Backbone interact. energy: -0.342 local terms energy: -130.744867 where: bonds (distance) C4'-P energy: -27.815 bonds (distance) P-C4' energy: -23.897 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -35.331 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -599.284980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.284980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.547499 (E_RNA) where: Base-Base interactions energy: -437.345 where: short stacking energy: -169.786 Base-Backbone interact. energy: -0.355 local terms energy: -161.847608 where: bonds (distance) C4'-P energy: -29.609 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -28.922 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -51.372 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -593.382756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.809767 (E_RNA) where: Base-Base interactions energy: -427.218 where: short stacking energy: -160.514 Base-Backbone interact. energy: -0.001 local terms energy: -167.294303 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -33.395 flat angles P-C4'-P energy: -22.877 tors. eta vs tors. theta energy: -51.381 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -584.979716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.979716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.768878 (E_RNA) where: Base-Base interactions energy: -422.553 where: short stacking energy: -158.779 Base-Backbone interact. energy: -0.001 local terms energy: -163.215516 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.840 tors. eta vs tors. theta energy: -50.707 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: 4, replica: 1 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -571.965717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.965717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.087418 (E_RNA) where: Base-Base interactions energy: -417.724 where: short stacking energy: -161.932 Base-Backbone interact. energy: -0.009 local terms energy: -154.353795 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -20.980 tors. eta vs tors. theta energy: -49.701 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: 7 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -529.499345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.499345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.513649 (E_RNA) where: Base-Base interactions energy: -379.735 where: short stacking energy: -142.095 Base-Backbone interact. energy: -1.729 local terms energy: -149.049469 where: bonds (distance) C4'-P energy: -24.898 bonds (distance) P-C4' energy: -27.755 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -40.070 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -530.681976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.681976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.900534 (E_RNA) where: Base-Base interactions energy: -388.634 where: short stacking energy: -148.292 Base-Backbone interact. energy: -0.066 local terms energy: -143.200568 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -30.028 flat angles C4'-P-C4' energy: -30.023 flat angles P-C4'-P energy: -20.781 tors. eta vs tors. theta energy: -40.158 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -505.793838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.793838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.177002 (E_RNA) where: Base-Base interactions energy: -364.788 where: short stacking energy: -130.849 Base-Backbone interact. energy: 0.333 local terms energy: -142.722201 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.881 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -37.830 Dist. restrs. and SS energy: 1.383 (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: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -504.336542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.336542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.084286 (E_RNA) where: Base-Base interactions energy: -377.319 where: short stacking energy: -133.672 Base-Backbone interact. energy: 3.903 local terms energy: -131.668556 where: bonds (distance) C4'-P energy: -20.826 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -29.918 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -486.775316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.775316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.601848 (E_RNA) where: Base-Base interactions energy: -365.239 where: short stacking energy: -139.812 Base-Backbone interact. energy: 5.474 local terms energy: -127.836945 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -15.075 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -21.366 tors. eta vs tors. theta energy: -36.691 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: 10, replica: 9 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -482.748044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.748044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.366015 (E_RNA) where: Base-Base interactions energy: -354.901 where: short stacking energy: -124.219 Base-Backbone interact. energy: -0.721 local terms energy: -129.744125 where: bonds (distance) C4'-P energy: -18.707 bonds (distance) P-C4' energy: -27.348 flat angles C4'-P-C4' energy: -24.126 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -37.528 Dist. restrs. and SS energy: 2.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -596.709183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.709183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.888407 (E_RNA) where: Base-Base interactions energy: -433.868 where: short stacking energy: -166.890 Base-Backbone interact. energy: -0.042 local terms energy: -162.977758 where: bonds (distance) C4'-P energy: -29.985 bonds (distance) P-C4' energy: -31.443 flat angles C4'-P-C4' energy: -28.628 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -49.853 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: 8 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -595.839679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.839679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.043745 (E_RNA) where: Base-Base interactions energy: -432.290 where: short stacking energy: -167.857 Base-Backbone interact. energy: -0.002 local terms energy: -164.126996 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -30.429 flat angles C4'-P-C4' energy: -34.777 flat angles P-C4'-P energy: -24.790 tors. eta vs tors. theta energy: -50.622 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.375 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -585.235298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.235298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.322694 (E_RNA) where: Base-Base interactions energy: -429.675 where: short stacking energy: -163.354 Base-Backbone interact. energy: -0.173 local terms energy: -155.787050 where: bonds (distance) C4'-P energy: -23.063 bonds (distance) P-C4' energy: -28.992 flat angles C4'-P-C4' energy: -31.076 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: -48.568 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -574.723366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.723366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.112036 (E_RNA) where: Base-Base interactions energy: -414.166 where: short stacking energy: -161.398 Base-Backbone interact. energy: -0.045 local terms energy: -160.900507 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -23.544 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -529.407526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.407526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.844914 (E_RNA) where: Base-Base interactions energy: -389.299 where: short stacking energy: -147.569 Base-Backbone interact. energy: 3.493 local terms energy: -149.038763 where: bonds (distance) C4'-P energy: -25.982 bonds (distance) P-C4' energy: -34.540 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -40.347 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -519.571892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.571892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.343950 (E_RNA) where: Base-Base interactions energy: -377.014 where: short stacking energy: -139.554 Base-Backbone interact. energy: -0.670 local terms energy: -142.659330 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -17.106 tors. eta vs tors. theta energy: -40.610 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: 7, replica: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -513.392725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.392725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.097721 (E_RNA) where: Base-Base interactions energy: -386.503 where: short stacking energy: -143.282 Base-Backbone interact. energy: 0.908 local terms energy: -131.502354 where: bonds (distance) C4'-P energy: -23.126 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -28.905 flat angles P-C4'-P energy: -17.296 tors. eta vs tors. theta energy: -36.913 Dist. restrs. and SS energy: 3.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -487.655776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.655776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.438597 (E_RNA) where: Base-Base interactions energy: -374.776 where: short stacking energy: -138.397 Base-Backbone interact. energy: 0.166 local terms energy: -114.829030 where: bonds (distance) C4'-P energy: -18.824 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -23.267 flat angles P-C4'-P energy: -16.117 tors. eta vs tors. theta energy: -34.878 Dist. restrs. and SS energy: 1.783 (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: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -498.889425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.889425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.094256 (E_RNA) where: Base-Base interactions energy: -375.302 where: short stacking energy: -137.313 Base-Backbone interact. energy: 0.976 local terms energy: -125.767875 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -16.798 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -20.223 tors. eta vs tors. theta energy: -39.297 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -445.316867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.316867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.608509 (E_RNA) where: Base-Base interactions energy: -337.596 where: short stacking energy: -130.244 Base-Backbone interact. energy: 1.117 local terms energy: -120.129713 where: bonds (distance) C4'-P energy: -19.906 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -23.874 flat angles P-C4'-P energy: -21.621 tors. eta vs tors. theta energy: -33.352 Dist. restrs. and SS energy: 11.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -592.103011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.103011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.586190 (E_RNA) where: Base-Base interactions energy: -432.511 where: short stacking energy: -171.462 Base-Backbone interact. energy: -0.002 local terms energy: -160.072882 where: bonds (distance) C4'-P energy: -24.437 bonds (distance) P-C4' energy: -24.116 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -27.353 tors. eta vs tors. theta energy: -52.043 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: 8 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -589.869089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.869089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.481456 (E_RNA) where: Base-Base interactions energy: -429.225 where: short stacking energy: -167.013 Base-Backbone interact. energy: -0.043 local terms energy: -161.213442 where: bonds (distance) C4'-P energy: -27.919 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -49.337 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -585.934596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.934596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.097753 (E_RNA) where: Base-Base interactions energy: -422.083 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.004 local terms energy: -164.243108 where: bonds (distance) C4'-P energy: -26.856 bonds (distance) P-C4' energy: -32.803 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -24.179 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.232 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -570.671282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.671282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.671282 (E_RNA) where: Base-Base interactions energy: -414.913 where: short stacking energy: -151.178 Base-Backbone interact. energy: -0.001 local terms energy: -155.757542 where: bonds (distance) C4'-P energy: -24.729 bonds (distance) P-C4' energy: -26.261 flat angles C4'-P-C4' energy: -27.416 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -49.330 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: 5, replica: 3 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -537.417633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.417633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.077687 (E_RNA) where: Base-Base interactions energy: -393.272 where: short stacking energy: -138.054 Base-Backbone interact. energy: 0.744 local terms energy: -145.549829 where: bonds (distance) C4'-P energy: -29.075 bonds (distance) P-C4' energy: -27.088 flat angles C4'-P-C4' energy: -31.181 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -36.023 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -525.791774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.791774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.505752 (E_RNA) where: Base-Base interactions energy: -391.337 where: short stacking energy: -146.310 Base-Backbone interact. energy: -0.322 local terms energy: -134.846676 where: bonds (distance) C4'-P energy: -20.940 bonds (distance) P-C4' energy: -21.777 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -41.081 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: 239 Temperature: 1.200000 Total energy: -513.664915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.664915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.691849 (E_RNA) where: Base-Base interactions energy: -378.545 where: short stacking energy: -139.239 Base-Backbone interact. energy: -0.037 local terms energy: -140.110558 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -25.458 flat angles P-C4'-P energy: -21.421 tors. eta vs tors. theta energy: -38.375 Dist. restrs. and SS energy: 5.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -506.372052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.372052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.467890 (E_RNA) where: Base-Base interactions energy: -375.070 where: short stacking energy: -143.584 Base-Backbone interact. energy: 1.027 local terms energy: -133.731087 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -31.371 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -490.859792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.859792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.340983 (E_RNA) where: Base-Base interactions energy: -365.820 where: short stacking energy: -137.127 Base-Backbone interact. energy: 0.668 local terms energy: -127.188930 where: bonds (distance) C4'-P energy: -19.394 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -26.744 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -33.784 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: 10, replica: 9 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -457.316117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.316117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.499309 (E_RNA) where: Base-Base interactions energy: -338.020 where: short stacking energy: -118.970 Base-Backbone interact. energy: -0.544 local terms energy: -123.935358 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -24.152 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -39.439 Dist. restrs. and SS energy: 5.183 (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: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -598.521248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.521248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.705866 (E_RNA) where: Base-Base interactions energy: -439.150 where: short stacking energy: -172.318 Base-Backbone interact. energy: -0.003 local terms energy: -160.197731 where: bonds (distance) C4'-P energy: -23.598 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -33.904 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -50.999 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.644 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -589.194057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.194057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.459902 (E_RNA) where: Base-Base interactions energy: -430.356 where: short stacking energy: -168.769 Base-Backbone interact. energy: -0.003 local terms energy: -159.101211 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -28.813 flat angles C4'-P-C4' energy: -34.146 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.925 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -574.175827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.175827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.504889 (E_RNA) where: Base-Base interactions energy: -417.475 where: short stacking energy: -159.230 Base-Backbone interact. energy: -0.007 local terms energy: -157.023588 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -34.042 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -49.029 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: 4 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -567.606121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.606121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.895071 (E_RNA) where: Base-Base interactions energy: -419.706 where: short stacking energy: -160.125 Base-Backbone interact. energy: -0.002 local terms energy: -148.186716 where: bonds (distance) C4'-P energy: -26.846 bonds (distance) P-C4' energy: -21.261 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -25.680 tors. eta vs tors. theta energy: -47.834 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: 3 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -536.002891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.002891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.340789 (E_RNA) where: Base-Base interactions energy: -394.274 where: short stacking energy: -143.158 Base-Backbone interact. energy: -1.089 local terms energy: -140.978000 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -23.812 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -42.110 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: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -525.264756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.264756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.789922 (E_RNA) where: Base-Base interactions energy: -373.895 where: short stacking energy: -137.778 Base-Backbone interact. energy: -0.739 local terms energy: -152.156058 where: bonds (distance) C4'-P energy: -18.969 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: -42.029 Dist. restrs. and SS energy: 1.525 (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: 7 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -512.513536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.513536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.634958 (E_RNA) where: Base-Base interactions energy: -378.922 where: short stacking energy: -138.009 Base-Backbone interact. energy: -0.267 local terms energy: -137.446303 where: bonds (distance) C4'-P energy: -19.753 bonds (distance) P-C4' energy: -29.002 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -21.701 tors. eta vs tors. theta energy: -38.472 Dist. restrs. and SS energy: 4.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -500.517912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.517912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.247212 (E_RNA) where: Base-Base interactions energy: -369.061 where: short stacking energy: -138.053 Base-Backbone interact. energy: 2.107 local terms energy: -134.293131 where: bonds (distance) C4'-P energy: -14.116 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -30.163 flat angles P-C4'-P energy: -23.215 tors. eta vs tors. theta energy: -41.478 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -500.916919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.916919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.538075 (E_RNA) where: Base-Base interactions energy: -380.515 where: short stacking energy: -144.547 Base-Backbone interact. energy: 0.584 local terms energy: -122.607387 where: bonds (distance) C4'-P energy: -22.458 bonds (distance) P-C4' energy: -23.847 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -469.635874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.635874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.971222 (E_RNA) where: Base-Base interactions energy: -357.424 where: short stacking energy: -129.032 Base-Backbone interact. energy: 0.937 local terms energy: -119.483653 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -23.924 flat angles P-C4'-P energy: -13.070 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 6.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -597.249949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.249949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.478598 (E_RNA) where: Base-Base interactions energy: -429.011 where: short stacking energy: -163.721 Base-Backbone interact. energy: -0.124 local terms energy: -168.343636 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -33.643 flat angles P-C4'-P energy: -26.740 tors. eta vs tors. theta energy: -49.032 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: 6 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -592.050025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.050025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.561434 (E_RNA) where: Base-Base interactions energy: -431.675 where: short stacking energy: -165.382 Base-Backbone interact. energy: -0.001 local terms energy: -160.884757 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -27.157 flat angles C4'-P-C4' energy: -28.057 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -580.002461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.002461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.618306 (E_RNA) where: Base-Base interactions energy: -420.070 where: short stacking energy: -161.406 Base-Backbone interact. energy: -0.157 local terms energy: -160.391031 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -24.640 flat angles C4'-P-C4' energy: -32.664 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -50.637 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: 4, replica: 4 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -584.414827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.414827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.949795 (E_RNA) where: Base-Base interactions energy: -423.827 where: short stacking energy: -163.646 Base-Backbone interact. energy: -0.003 local terms energy: -161.119980 where: bonds (distance) C4'-P energy: -30.002 bonds (distance) P-C4' energy: -26.257 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -51.295 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: 5, replica: 3 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -541.511343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.511343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.702123 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -145.025 Base-Backbone interact. energy: -0.096 local terms energy: -136.882674 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -23.839 flat angles C4'-P-C4' energy: -30.108 flat angles P-C4'-P energy: -20.569 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -527.255174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.255174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.823530 (E_RNA) where: Base-Base interactions energy: -401.620 where: short stacking energy: -152.775 Base-Backbone interact. energy: 1.412 local terms energy: -128.616243 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -18.899 tors. eta vs tors. theta energy: -38.658 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -511.498782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.498782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.262203 (E_RNA) where: Base-Base interactions energy: -380.226 where: short stacking energy: -136.429 Base-Backbone interact. energy: -0.077 local terms energy: -132.958660 where: bonds (distance) C4'-P energy: -23.389 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -21.795 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -38.299 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -505.685239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.685239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.410238 (E_RNA) where: Base-Base interactions energy: -376.146 where: short stacking energy: -128.641 Base-Backbone interact. energy: -0.059 local terms energy: -130.205619 where: bonds (distance) C4'-P energy: -25.061 bonds (distance) P-C4' energy: -30.753 flat angles C4'-P-C4' energy: -23.330 flat angles P-C4'-P energy: -14.462 tors. eta vs tors. theta energy: -36.601 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: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -517.590850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.590850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.255728 (E_RNA) where: Base-Base interactions energy: -383.223 where: short stacking energy: -146.682 Base-Backbone interact. energy: 0.182 local terms energy: -135.214816 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -22.012 tors. eta vs tors. theta energy: -38.767 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: 10, replica: 9 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -460.874266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.874266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.195405 (E_RNA) where: Base-Base interactions energy: -352.838 where: short stacking energy: -125.771 Base-Backbone interact. energy: 0.479 local terms energy: -110.836497 where: bonds (distance) C4'-P energy: -21.338 bonds (distance) P-C4' energy: -24.302 flat angles C4'-P-C4' energy: -20.415 flat angles P-C4'-P energy: -10.275 tors. eta vs tors. theta energy: -34.507 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -596.775807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.775807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.003326 (E_RNA) where: Base-Base interactions energy: -438.290 where: short stacking energy: -171.384 Base-Backbone interact. energy: -0.001 local terms energy: -158.712676 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -32.221 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -50.446 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -589.790457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.790457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.149729 (E_RNA) where: Base-Base interactions energy: -431.167 where: short stacking energy: -168.027 Base-Backbone interact. energy: -0.005 local terms energy: -158.976937 where: bonds (distance) C4'-P energy: -21.603 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -34.977 flat angles P-C4'-P energy: -25.497 tors. eta vs tors. theta energy: -50.764 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: 1 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -587.835397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.835397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.213875 (E_RNA) where: Base-Base interactions energy: -428.532 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.003 local terms energy: -159.678718 where: bonds (distance) C4'-P energy: -27.581 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -33.605 flat angles P-C4'-P energy: -25.030 tors. eta vs tors. theta energy: -50.939 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: 4 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -582.873359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.873359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.069484 (E_RNA) where: Base-Base interactions energy: -423.784 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.001 local terms energy: -159.418656 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -28.153 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -24.949 tors. eta vs tors. theta energy: -51.021 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -543.725752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.725752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.178258 (E_RNA) where: Base-Base interactions energy: -399.226 where: short stacking energy: -139.703 Base-Backbone interact. energy: -0.813 local terms energy: -144.139626 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -42.082 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: 3 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -520.831110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.831110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.791620 (E_RNA) where: Base-Base interactions energy: -393.116 where: short stacking energy: -145.836 Base-Backbone interact. energy: 4.971 local terms energy: -134.647136 where: bonds (distance) C4'-P energy: -24.755 bonds (distance) P-C4' energy: -17.329 flat angles C4'-P-C4' energy: -31.810 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -39.022 Dist. restrs. and SS energy: 1.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -517.393905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.393905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.998233 (E_RNA) where: Base-Base interactions energy: -392.754 where: short stacking energy: -142.446 Base-Backbone interact. energy: 0.729 local terms energy: -126.972827 where: bonds (distance) C4'-P energy: -21.374 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -24.733 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -36.269 Dist. restrs. and SS energy: 1.604 (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: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -492.990798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.990798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.022234 (E_RNA) where: Base-Base interactions energy: -361.175 where: short stacking energy: -126.961 Base-Backbone interact. energy: 1.213 local terms energy: -138.060468 where: bonds (distance) C4'-P energy: -24.460 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -35.719 Dist. restrs. and SS energy: 5.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -491.028905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.028905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.806190 (E_RNA) where: Base-Base interactions energy: -355.261 where: short stacking energy: -127.525 Base-Backbone interact. energy: 0.024 local terms energy: -136.569057 where: bonds (distance) C4'-P energy: -20.168 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -28.684 flat angles P-C4'-P energy: -24.231 tors. eta vs tors. theta energy: -37.194 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -449.638913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.638913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.732334 (E_RNA) where: Base-Base interactions energy: -343.850 where: short stacking energy: -126.919 Base-Backbone interact. energy: 1.581 local terms energy: -110.462972 where: bonds (distance) C4'-P energy: -21.185 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -20.368 flat angles P-C4'-P energy: -13.448 tors. eta vs tors. theta energy: -35.101 Dist. restrs. and SS energy: 3.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -595.598111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.598111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.959582 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -168.170 Base-Backbone interact. energy: -0.001 local terms energy: -168.984892 where: bonds (distance) C4'-P energy: -29.354 bonds (distance) P-C4' energy: -29.379 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -24.391 tors. eta vs tors. theta energy: -50.034 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: 1 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -591.218472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.218472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.957170 (E_RNA) where: Base-Base interactions energy: -436.676 where: short stacking energy: -174.264 Base-Backbone interact. energy: -0.002 local terms energy: -155.279859 where: bonds (distance) C4'-P energy: -23.579 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -22.199 tors. eta vs tors. theta energy: -52.655 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -581.107839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.107839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.620054 (E_RNA) where: Base-Base interactions energy: -420.007 where: short stacking energy: -163.390 Base-Backbone interact. energy: -0.001 local terms energy: -161.641656 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -29.287 flat angles C4'-P-C4' energy: -34.774 flat angles P-C4'-P energy: -24.367 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.029 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -575.976268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.976268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.206454 (E_RNA) where: Base-Base interactions energy: -417.615 where: short stacking energy: -158.789 Base-Backbone interact. energy: -0.017 local terms energy: -158.574267 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.738 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: 7 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -543.766103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.766103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.190258 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -149.241 Base-Backbone interact. energy: 0.709 local terms energy: -144.886859 where: bonds (distance) C4'-P energy: -27.147 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -41.813 Dist. restrs. and SS energy: 2.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -535.948790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.948790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.147859 (E_RNA) where: Base-Base interactions energy: -389.773 where: short stacking energy: -153.295 Base-Backbone interact. energy: -0.429 local terms energy: -147.945647 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -24.898 flat angles P-C4'-P energy: -26.267 tors. eta vs tors. theta energy: -39.962 Dist. restrs. and SS energy: 2.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -506.206842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.206842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.014493 (E_RNA) where: Base-Base interactions energy: -377.749 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.221 local terms energy: -129.044223 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -17.327 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -19.997 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -501.206972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.206972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.669058 (E_RNA) where: Base-Base interactions energy: -368.338 where: short stacking energy: -133.123 Base-Backbone interact. energy: 1.377 local terms energy: -134.707597 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -28.957 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -36.385 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: 9, replica: 10 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -487.229743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.229743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.801540 (E_RNA) where: Base-Base interactions energy: -362.013 where: short stacking energy: -128.282 Base-Backbone interact. energy: 0.384 local terms energy: -127.172194 where: bonds (distance) C4'-P energy: -21.144 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -17.092 tors. eta vs tors. theta energy: -37.463 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -476.641211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.641211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.885690 (E_RNA) where: Base-Base interactions energy: -373.773 where: short stacking energy: -133.408 Base-Backbone interact. energy: 2.249 local terms energy: -107.362133 where: bonds (distance) C4'-P energy: -22.600 bonds (distance) P-C4' energy: -6.490 flat angles C4'-P-C4' energy: -19.935 flat angles P-C4'-P energy: -21.229 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -597.550540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.550540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.796382 (E_RNA) where: Base-Base interactions energy: -438.134 where: short stacking energy: -167.537 Base-Backbone interact. energy: -0.001 local terms energy: -159.661586 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -28.586 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -23.274 tors. eta vs tors. theta energy: -50.907 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: 6 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -595.930872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.930872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.085304 (E_RNA) where: Base-Base interactions energy: -431.892 where: short stacking energy: -162.394 Base-Backbone interact. energy: -0.001 local terms energy: -164.192523 where: bonds (distance) C4'-P energy: -30.059 bonds (distance) P-C4' energy: -26.265 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -48.895 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: 3, replica: 4 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -569.700325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.700325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154250 (E_RNA) where: Base-Base interactions energy: -416.360 where: short stacking energy: -159.006 Base-Backbone interact. energy: -0.056 local terms energy: -153.737987 where: bonds (distance) C4'-P energy: -25.915 bonds (distance) P-C4' energy: -24.293 flat angles C4'-P-C4' energy: -31.097 flat angles P-C4'-P energy: -25.875 tors. eta vs tors. theta energy: -46.557 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -577.034414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.034414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.322843 (E_RNA) where: Base-Base interactions energy: -424.481 where: short stacking energy: -166.585 Base-Backbone interact. energy: -0.044 local terms energy: -152.797827 where: bonds (distance) C4'-P energy: -27.653 bonds (distance) P-C4' energy: -22.180 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -49.995 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: 3 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -518.151497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.151497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.494064 (E_RNA) where: Base-Base interactions energy: -377.943 where: short stacking energy: -131.650 Base-Backbone interact. energy: 5.140 local terms energy: -145.896836 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -28.756 flat angles C4'-P-C4' energy: -29.473 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -37.424 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.206 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -546.553215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.553215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.356302 (E_RNA) where: Base-Base interactions energy: -416.216 where: short stacking energy: -156.417 Base-Backbone interact. energy: 3.376 local terms energy: -134.516047 where: bonds (distance) C4'-P energy: -23.866 bonds (distance) P-C4' energy: -21.276 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -18.063 tors. eta vs tors. theta energy: -41.460 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -499.689402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.689402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.362650 (E_RNA) where: Base-Base interactions energy: -373.338 where: short stacking energy: -140.296 Base-Backbone interact. energy: 0.532 local terms energy: -127.557167 where: bonds (distance) C4'-P energy: -21.596 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -20.839 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -498.012628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.012628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.513919 (E_RNA) where: Base-Base interactions energy: -382.607 where: short stacking energy: -146.758 Base-Backbone interact. energy: 1.734 local terms energy: -117.641657 where: bonds (distance) C4'-P energy: -18.809 bonds (distance) P-C4' energy: -18.742 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -37.980 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: 10 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -486.582687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.582687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.140212 (E_RNA) where: Base-Base interactions energy: -363.465 where: short stacking energy: -128.827 Base-Backbone interact. energy: 2.137 local terms energy: -127.812091 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -21.979 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -17.220 tors. eta vs tors. theta energy: -38.270 Dist. restrs. and SS energy: 2.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -501.445111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.445111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.916394 (E_RNA) where: Base-Base interactions energy: -377.919 where: short stacking energy: -144.008 Base-Backbone interact. energy: 1.598 local terms energy: -126.595231 where: bonds (distance) C4'-P energy: -14.500 bonds (distance) P-C4' energy: -21.759 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -592.417398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.417398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.858410 (E_RNA) where: Base-Base interactions energy: -440.401 where: short stacking energy: -170.109 Base-Backbone interact. energy: -0.009 local terms energy: -152.448323 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -27.833 flat angles C4'-P-C4' energy: -25.874 flat angles P-C4'-P energy: -25.363 tors. eta vs tors. theta energy: -51.313 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: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -584.843022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.843022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.185515 (E_RNA) where: Base-Base interactions energy: -421.238 where: short stacking energy: -164.904 Base-Backbone interact. energy: -0.242 local terms energy: -163.705199 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -27.922 flat angles C4'-P-C4' energy: -34.124 flat angles P-C4'-P energy: -24.288 tors. eta vs tors. theta energy: -51.182 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -587.595447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.595447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.049975 (E_RNA) where: Base-Base interactions energy: -424.981 where: short stacking energy: -163.660 Base-Backbone interact. energy: -0.008 local terms energy: -163.060917 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -34.604 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -48.315 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: 8 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -572.445935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.445935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.659780 (E_RNA) where: Base-Base interactions energy: -425.833 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.006 local terms energy: -147.295942 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -18.070 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -50.136 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -533.887218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.887218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.570560 (E_RNA) where: Base-Base interactions energy: -388.282 where: short stacking energy: -139.733 Base-Backbone interact. energy: -0.600 local terms energy: -145.688723 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -26.662 flat angles C4'-P-C4' energy: -29.625 flat angles P-C4'-P energy: -21.307 tors. eta vs tors. theta energy: -40.473 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: 245 Temperature: 1.150000 Total energy: -519.535663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.535663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.930620 (E_RNA) where: Base-Base interactions energy: -387.024 where: short stacking energy: -145.463 Base-Backbone interact. energy: -1.563 local terms energy: -131.344088 where: bonds (distance) C4'-P energy: -22.544 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -29.143 flat angles P-C4'-P energy: -17.384 tors. eta vs tors. theta energy: -38.248 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: 245 Temperature: 1.200000 Total energy: -497.901350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.901350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.319573 (E_RNA) where: Base-Base interactions energy: -380.103 where: short stacking energy: -133.921 Base-Backbone interact. energy: 0.713 local terms energy: -120.929464 where: bonds (distance) C4'-P energy: -20.711 bonds (distance) P-C4' energy: -20.029 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -35.069 Dist. restrs. and SS energy: 2.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -482.548344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.548344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.081662 (E_RNA) where: Base-Base interactions energy: -355.571 where: short stacking energy: -127.191 Base-Backbone interact. energy: 2.610 local terms energy: -130.121005 where: bonds (distance) C4'-P energy: -17.041 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.588 flat angles P-C4'-P energy: -23.362 tors. eta vs tors. theta energy: -36.392 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: 10 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -483.361032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.361032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.359956 (E_RNA) where: Base-Base interactions energy: -344.951 where: short stacking energy: -128.978 Base-Backbone interact. energy: -0.121 local terms energy: -141.515579 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -26.834 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -26.279 tors. eta vs tors. theta energy: -34.959 Dist. restrs. and SS energy: 2.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.227 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -503.352410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.352410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.406987 (E_RNA) where: Base-Base interactions energy: -378.162 where: short stacking energy: -134.533 Base-Backbone interact. energy: -0.450 local terms energy: -128.044390 where: bonds (distance) C4'-P energy: -19.990 bonds (distance) P-C4' energy: -18.562 flat angles C4'-P-C4' energy: -29.939 flat angles P-C4'-P energy: -19.601 tors. eta vs tors. theta energy: -39.952 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -595.328945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.328945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.644067 (E_RNA) where: Base-Base interactions energy: -432.953 where: short stacking energy: -164.469 Base-Backbone interact. energy: -0.700 local terms energy: -162.065067 where: bonds (distance) C4'-P energy: -28.029 bonds (distance) P-C4' energy: -27.204 flat angles C4'-P-C4' energy: -33.641 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -49.682 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -597.323786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.323786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.522371 (E_RNA) where: Base-Base interactions energy: -436.590 where: short stacking energy: -167.413 Base-Backbone interact. energy: -0.001 local terms energy: -160.931147 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -31.737 flat angles P-C4'-P energy: -23.469 tors. eta vs tors. theta energy: -50.131 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: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -594.987366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.987366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.148564 (E_RNA) where: Base-Base interactions energy: -432.193 where: short stacking energy: -165.762 Base-Backbone interact. energy: -0.000 local terms energy: -162.955448 where: bonds (distance) C4'-P energy: -27.185 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -32.463 flat angles P-C4'-P energy: -22.848 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -580.234702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.234702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.587450 (E_RNA) where: Base-Base interactions energy: -423.200 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.241 local terms energy: -157.146213 where: bonds (distance) C4'-P energy: -26.725 bonds (distance) P-C4' energy: -28.194 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -23.311 tors. eta vs tors. theta energy: -49.681 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: 3 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -541.936350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.936350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.091491 (E_RNA) where: Base-Base interactions energy: -398.374 where: short stacking energy: -144.742 Base-Backbone interact. energy: 0.219 local terms energy: -144.936389 where: bonds (distance) C4'-P energy: -22.349 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -31.599 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -517.784250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.784250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.262088 (E_RNA) where: Base-Base interactions energy: -392.724 where: short stacking energy: -146.087 Base-Backbone interact. energy: 0.165 local terms energy: -130.702800 where: bonds (distance) C4'-P energy: -18.473 bonds (distance) P-C4' energy: -28.422 flat angles C4'-P-C4' energy: -24.868 flat angles P-C4'-P energy: -17.043 tors. eta vs tors. theta energy: -41.897 Dist. restrs. and SS energy: 5.478 (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: 5 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -507.675412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.675412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.002182 (E_RNA) where: Base-Base interactions energy: -383.237 where: short stacking energy: -137.350 Base-Backbone interact. energy: -0.040 local terms energy: -129.724869 where: bonds (distance) C4'-P energy: -24.380 bonds (distance) P-C4' energy: -29.431 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -12.265 tors. eta vs tors. theta energy: -33.675 Dist. restrs. and SS energy: 5.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -500.033262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.033262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.582369 (E_RNA) where: Base-Base interactions energy: -373.925 where: short stacking energy: -136.494 Base-Backbone interact. energy: 4.477 local terms energy: -131.394927 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -21.322 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -37.186 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -503.717599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.717599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.303086 (E_RNA) where: Base-Base interactions energy: -381.553 where: short stacking energy: -139.299 Base-Backbone interact. energy: 2.018 local terms energy: -125.589314 where: bonds (distance) C4'-P energy: -18.437 bonds (distance) P-C4' energy: -27.275 flat angles C4'-P-C4' energy: -23.517 flat angles P-C4'-P energy: -16.360 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -465.842357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.842357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.103520 (E_RNA) where: Base-Base interactions energy: -356.411 where: short stacking energy: -127.776 Base-Backbone interact. energy: -0.419 local terms energy: -112.472347 where: bonds (distance) C4'-P energy: -20.552 bonds (distance) P-C4' energy: -18.623 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -9.718 tors. eta vs tors. theta energy: -34.027 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.198 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -602.043037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.043037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.242359 (E_RNA) where: Base-Base interactions energy: -437.445 where: short stacking energy: -170.142 Base-Backbone interact. energy: -0.001 local terms energy: -164.796493 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -34.285 flat angles P-C4'-P energy: -25.514 tors. eta vs tors. theta energy: -49.273 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -596.947634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.947634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120115 (E_RNA) where: Base-Base interactions energy: -434.140 where: short stacking energy: -167.619 Base-Backbone interact. energy: -0.122 local terms energy: -163.024012 where: bonds (distance) C4'-P energy: -27.691 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -48.273 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -584.369896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.369896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.602096 (E_RNA) where: Base-Base interactions energy: -421.255 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.001 local terms energy: -164.345948 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -46.964 Dist. restrs. and SS energy: 1.232 (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: 247 Temperature: 1.050000 Total energy: -569.741684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.741684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.452901 (E_RNA) where: Base-Base interactions energy: -419.883 where: short stacking energy: -155.841 Base-Backbone interact. energy: -0.152 local terms energy: -150.417686 where: bonds (distance) C4'-P energy: -19.181 bonds (distance) P-C4' energy: -27.390 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -23.410 tors. eta vs tors. theta energy: -49.654 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -530.443894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.443894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.957488 (E_RNA) where: Base-Base interactions energy: -390.500 where: short stacking energy: -143.026 Base-Backbone interact. energy: -0.217 local terms energy: -142.241302 where: bonds (distance) C4'-P energy: -30.704 bonds (distance) P-C4' energy: -20.985 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 2.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -513.642877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.642877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.982120 (E_RNA) where: Base-Base interactions energy: -382.098 where: short stacking energy: -135.988 Base-Backbone interact. energy: 0.288 local terms energy: -135.172077 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -24.611 flat angles C4'-P-C4' energy: -27.292 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -38.035 Dist. restrs. and SS energy: 3.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -530.965440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.965440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.073886 (E_RNA) where: Base-Base interactions energy: -394.611 where: short stacking energy: -140.840 Base-Backbone interact. energy: -0.231 local terms energy: -138.232192 where: bonds (distance) C4'-P energy: -26.363 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -28.020 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -522.073371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.073371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.406015 (E_RNA) where: Base-Base interactions energy: -375.979 where: short stacking energy: -137.215 Base-Backbone interact. energy: -0.324 local terms energy: -146.103307 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -24.952 flat angles C4'-P-C4' energy: -31.640 flat angles P-C4'-P energy: -21.791 tors. eta vs tors. theta energy: -40.902 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -504.296220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.296220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.583278 (E_RNA) where: Base-Base interactions energy: -378.573 where: short stacking energy: -136.883 Base-Backbone interact. energy: 1.196 local terms energy: -129.616058 where: bonds (distance) C4'-P energy: -22.508 bonds (distance) P-C4' energy: -27.352 flat angles C4'-P-C4' energy: -20.979 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -35.585 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.410 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -465.842338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.842338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.367103 (E_RNA) where: Base-Base interactions energy: -352.843 where: short stacking energy: -133.965 Base-Backbone interact. energy: -1.184 local terms energy: -115.567864 where: bonds (distance) C4'-P energy: -18.781 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -16.737 tors. eta vs tors. theta energy: -32.760 Dist. restrs. and SS energy: 3.525 (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: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -601.250203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.250203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.602690 (E_RNA) where: Base-Base interactions energy: -429.787 where: short stacking energy: -168.470 Base-Backbone interact. energy: -0.006 local terms energy: -171.809228 where: bonds (distance) C4'-P energy: -31.574 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -32.103 flat angles P-C4'-P energy: -26.820 tors. eta vs tors. theta energy: -48.580 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -594.058875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.058875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.490103 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -163.913 Base-Backbone interact. energy: -0.000 local terms energy: -170.638668 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -31.246 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -50.525 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.168 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -572.596113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.596113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.077001 (E_RNA) where: Base-Base interactions energy: -423.652 where: short stacking energy: -161.582 Base-Backbone interact. energy: -0.146 local terms energy: -152.753305 where: bonds (distance) C4'-P energy: -26.351 bonds (distance) P-C4' energy: -27.228 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.474 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -575.604791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.604791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.009925 (E_RNA) where: Base-Base interactions energy: -418.177 where: short stacking energy: -162.686 Base-Backbone interact. energy: -0.000 local terms energy: -157.832463 where: bonds (distance) C4'-P energy: -23.570 bonds (distance) P-C4' energy: -26.395 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -50.818 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: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -526.895833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.895833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.995253 (E_RNA) where: Base-Base interactions energy: -380.445 where: short stacking energy: -137.474 Base-Backbone interact. energy: -1.385 local terms energy: -147.165099 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -30.096 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -20.290 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 2.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -522.303038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.303038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.532247 (E_RNA) where: Base-Base interactions energy: -387.818 where: short stacking energy: -142.410 Base-Backbone interact. energy: 0.366 local terms energy: -137.080435 where: bonds (distance) C4'-P energy: -22.379 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -13.300 tors. eta vs tors. theta energy: -40.454 Dist. restrs. and SS energy: 2.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -517.579342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.579342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.148487 (E_RNA) where: Base-Base interactions energy: -382.109 where: short stacking energy: -140.738 Base-Backbone interact. energy: -0.164 local terms energy: -139.875415 where: bonds (distance) C4'-P energy: -25.345 bonds (distance) P-C4' energy: -29.412 flat angles C4'-P-C4' energy: -28.529 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -39.549 Dist. restrs. and SS energy: 4.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -490.855160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.855160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.087410 (E_RNA) where: Base-Base interactions energy: -366.714 where: short stacking energy: -139.148 Base-Backbone interact. energy: 0.136 local terms energy: -126.509455 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -20.462 flat angles C4'-P-C4' energy: -27.568 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -40.400 Dist. restrs. and SS energy: 2.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -517.546654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.546654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.806425 (E_RNA) where: Base-Base interactions energy: -391.331 where: short stacking energy: -145.450 Base-Backbone interact. energy: -0.007 local terms energy: -128.586279 where: bonds (distance) C4'-P energy: -13.926 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -13.960 tors. eta vs tors. theta energy: -42.745 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.118 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -468.499897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.499897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.237251 (E_RNA) where: Base-Base interactions energy: -356.055 where: short stacking energy: -128.254 Base-Backbone interact. energy: 1.682 local terms energy: -115.863624 where: bonds (distance) C4'-P energy: -17.306 bonds (distance) P-C4' energy: -25.077 flat angles C4'-P-C4' energy: -31.601 flat angles P-C4'-P energy: -8.401 tors. eta vs tors. theta energy: -33.480 Dist. restrs. and SS energy: 1.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -601.710027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.710027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.751283 (E_RNA) where: Base-Base interactions energy: -439.501 where: short stacking energy: -168.658 Base-Backbone interact. energy: -0.001 local terms energy: -162.571990 where: bonds (distance) C4'-P energy: -31.652 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -50.944 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -601.553343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.553343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.850788 (E_RNA) where: Base-Base interactions energy: -440.097 where: short stacking energy: -168.215 Base-Backbone interact. energy: -0.001 local terms energy: -162.070928 where: bonds (distance) C4'-P energy: -26.244 bonds (distance) P-C4' energy: -28.752 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -50.563 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.318 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -585.039820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.039820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.285836 (E_RNA) where: Base-Base interactions energy: -423.746 where: short stacking energy: -164.207 Base-Backbone interact. energy: -0.006 local terms energy: -161.533348 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.203 flat angles C4'-P-C4' energy: -31.626 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -51.015 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -576.547960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.547960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.657233 (E_RNA) where: Base-Base interactions energy: -422.087 where: short stacking energy: -155.869 Base-Backbone interact. energy: -0.000 local terms energy: -154.569471 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -26.357 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -48.790 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: 3 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -533.135973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.135973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.147943 (E_RNA) where: Base-Base interactions energy: -393.573 where: short stacking energy: -141.702 Base-Backbone interact. energy: -1.024 local terms energy: -139.551703 where: bonds (distance) C4'-P energy: -21.015 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -39.435 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -525.393166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.393166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.719712 (E_RNA) where: Base-Base interactions energy: -388.198 where: short stacking energy: -145.708 Base-Backbone interact. energy: -0.887 local terms energy: -137.634424 where: bonds (distance) C4'-P energy: -20.017 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -32.650 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -39.629 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -513.469850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.469850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.626067 (E_RNA) where: Base-Base interactions energy: -383.310 where: short stacking energy: -136.560 Base-Backbone interact. energy: -0.951 local terms energy: -130.365117 where: bonds (distance) C4'-P energy: -15.868 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -20.137 tors. eta vs tors. theta energy: -36.788 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: 9 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -526.041121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.041121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.591623 (E_RNA) where: Base-Base interactions energy: -391.593 where: short stacking energy: -146.622 Base-Backbone interact. energy: -0.104 local terms energy: -134.941076 where: bonds (distance) C4'-P energy: -19.335 bonds (distance) P-C4' energy: -24.792 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -17.513 tors. eta vs tors. theta energy: -44.955 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -484.776976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.776976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.131357 (E_RNA) where: Base-Base interactions energy: -354.819 where: short stacking energy: -137.833 Base-Backbone interact. energy: -0.113 local terms energy: -132.198960 where: bonds (distance) C4'-P energy: -16.277 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -25.194 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -487.039354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.039354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.430868 (E_RNA) where: Base-Base interactions energy: -371.653 where: short stacking energy: -136.734 Base-Backbone interact. energy: -0.534 local terms energy: -117.953598 where: bonds (distance) C4'-P energy: -22.942 bonds (distance) P-C4' energy: -18.058 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -36.141 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -591.529757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.529757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.682413 (E_RNA) where: Base-Base interactions energy: -429.046 where: short stacking energy: -160.592 Base-Backbone interact. energy: -0.003 local terms energy: -162.632808 where: bonds (distance) C4'-P energy: -30.336 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -30.323 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -51.325 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: 6 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -603.082747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.082747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.428920 (E_RNA) where: Base-Base interactions energy: -431.973 where: short stacking energy: -169.683 Base-Backbone interact. energy: -0.001 local terms energy: -171.455038 where: bonds (distance) C4'-P energy: -29.828 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -24.131 tors. eta vs tors. theta energy: -51.984 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: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -584.756868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.756868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.744249 (E_RNA) where: Base-Base interactions energy: -420.265 where: short stacking energy: -161.933 Base-Backbone interact. energy: -0.004 local terms energy: -165.474372 where: bonds (distance) C4'-P energy: -27.378 bonds (distance) P-C4' energy: -32.673 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.348 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -577.545825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.545825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.634843 (E_RNA) where: Base-Base interactions energy: -423.573 where: short stacking energy: -163.391 Base-Backbone interact. energy: -0.002 local terms energy: -155.212649 where: bonds (distance) C4'-P energy: -24.262 bonds (distance) P-C4' energy: -28.005 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.153 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -535.565263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.565263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.390174 (E_RNA) where: Base-Base interactions energy: -406.044 where: short stacking energy: -144.642 Base-Backbone interact. energy: -0.348 local terms energy: -133.201632 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -28.408 flat angles C4'-P-C4' energy: -29.553 flat angles P-C4'-P energy: -19.364 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.204 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -514.989913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.989913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.577038 (E_RNA) where: Base-Base interactions energy: -375.618 where: short stacking energy: -133.172 Base-Backbone interact. energy: 3.379 local terms energy: -144.337170 where: bonds (distance) C4'-P energy: -22.729 bonds (distance) P-C4' energy: -32.577 flat angles C4'-P-C4' energy: -31.613 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -518.945138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.945138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.190368 (E_RNA) where: Base-Base interactions energy: -394.010 where: short stacking energy: -141.746 Base-Backbone interact. energy: -0.174 local terms energy: -133.049413 where: bonds (distance) C4'-P energy: -20.679 bonds (distance) P-C4' energy: -26.821 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -38.890 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 8.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -508.511002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.511002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.754538 (E_RNA) where: Base-Base interactions energy: -372.278 where: short stacking energy: -141.391 Base-Backbone interact. energy: 2.245 local terms energy: -140.721035 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -22.691 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -39.935 Dist. restrs. and SS energy: 2.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -491.063543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.063543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.087491 (E_RNA) where: Base-Base interactions energy: -366.157 where: short stacking energy: -129.127 Base-Backbone interact. energy: -0.252 local terms energy: -130.677866 where: bonds (distance) C4'-P energy: -21.860 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -27.316 flat angles P-C4'-P energy: -16.893 tors. eta vs tors. theta energy: -37.543 Dist. restrs. and SS energy: 6.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -482.400163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.400163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.158403 (E_RNA) where: Base-Base interactions energy: -358.307 where: short stacking energy: -126.284 Base-Backbone interact. energy: -0.624 local terms energy: -124.227581 where: bonds (distance) C4'-P energy: -19.828 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -23.810 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -38.920 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: 1, replica: 4 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -594.373027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.373027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.508370 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -163.337 Base-Backbone interact. energy: -0.003 local terms energy: -161.322494 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -35.850 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -600.909767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.909767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.073702 (E_RNA) where: Base-Base interactions energy: -435.911 where: short stacking energy: -170.037 Base-Backbone interact. energy: -0.157 local terms energy: -165.005683 where: bonds (distance) C4'-P energy: -25.868 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -25.828 tors. eta vs tors. theta energy: -49.936 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: 251 Temperature: 1.000000 Total energy: -578.373829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.373829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.614424 (E_RNA) where: Base-Base interactions energy: -415.280 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.000 local terms energy: -163.334614 where: bonds (distance) C4'-P energy: -30.310 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -30.524 flat angles P-C4'-P energy: -24.366 tors. eta vs tors. theta energy: -48.889 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: 8 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -570.193839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.193839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.693148 (E_RNA) where: Base-Base interactions energy: -410.362 where: short stacking energy: -162.014 Base-Backbone interact. energy: -0.042 local terms energy: -160.497655 where: bonds (distance) C4'-P energy: -28.743 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -534.090376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.090376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.208651 (E_RNA) where: Base-Base interactions energy: -397.392 where: short stacking energy: -145.988 Base-Backbone interact. energy: 1.504 local terms energy: -145.634414 where: bonds (distance) C4'-P energy: -28.482 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -27.578 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -37.632 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.314 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -535.342337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.342337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.792537 (E_RNA) where: Base-Base interactions energy: -396.750 where: short stacking energy: -142.776 Base-Backbone interact. energy: 1.083 local terms energy: -140.125656 where: bonds (distance) C4'-P energy: -23.982 bonds (distance) P-C4' energy: -29.493 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -42.362 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -504.830388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.830388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.652962 (E_RNA) where: Base-Base interactions energy: -378.435 where: short stacking energy: -141.505 Base-Backbone interact. energy: -2.300 local terms energy: -128.917266 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -27.574 flat angles C4'-P-C4' energy: -29.023 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -36.124 Dist. restrs. and SS energy: 4.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -519.437957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.437957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.450951 (E_RNA) where: Base-Base interactions energy: -382.781 where: short stacking energy: -138.609 Base-Backbone interact. energy: 2.847 local terms energy: -140.516422 where: bonds (distance) C4'-P energy: -21.234 bonds (distance) P-C4' energy: -23.967 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -38.072 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: 5 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -500.564135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.564135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.382208 (E_RNA) where: Base-Base interactions energy: -373.152 where: short stacking energy: -139.007 Base-Backbone interact. energy: -0.696 local terms energy: -128.534082 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -22.447 tors. eta vs tors. theta energy: -39.521 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -477.470572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.470572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.753510 (E_RNA) where: Base-Base interactions energy: -367.041 where: short stacking energy: -137.103 Base-Backbone interact. energy: 3.608 local terms energy: -115.320731 where: bonds (distance) C4'-P energy: -15.265 bonds (distance) P-C4' energy: -22.808 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -38.154 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -602.216556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.216556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.545479 (E_RNA) where: Base-Base interactions energy: -435.263 where: short stacking energy: -169.020 Base-Backbone interact. energy: -0.001 local terms energy: -167.281687 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -32.792 flat angles C4'-P-C4' energy: -32.960 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -591.555875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.555875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.861777 (E_RNA) where: Base-Base interactions energy: -437.694 where: short stacking energy: -171.168 Base-Backbone interact. energy: -0.012 local terms energy: -154.951702 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -22.633 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.796 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -584.224396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.224396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.578258 (E_RNA) where: Base-Base interactions energy: -428.440 where: short stacking energy: -171.560 Base-Backbone interact. energy: -0.470 local terms energy: -155.668723 where: bonds (distance) C4'-P energy: -28.331 bonds (distance) P-C4' energy: -28.132 flat angles C4'-P-C4' energy: -27.490 flat angles P-C4'-P energy: -20.614 tors. eta vs tors. theta energy: -51.102 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: 8 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -566.924715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.924715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.348527 (E_RNA) where: Base-Base interactions energy: -423.298 where: short stacking energy: -162.045 Base-Backbone interact. energy: -0.090 local terms energy: -143.960307 where: bonds (distance) C4'-P energy: -25.337 bonds (distance) P-C4' energy: -22.782 flat angles C4'-P-C4' energy: -27.311 flat angles P-C4'-P energy: -19.972 tors. eta vs tors. theta energy: -48.558 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: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -538.020183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.020183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.842394 (E_RNA) where: Base-Base interactions energy: -397.195 where: short stacking energy: -143.570 Base-Backbone interact. energy: 3.016 local terms energy: -145.743580 where: bonds (distance) C4'-P energy: -25.268 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -27.824 flat angles P-C4'-P energy: -21.591 tors. eta vs tors. theta energy: -43.370 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -532.327445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.327445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.226623 (E_RNA) where: Base-Base interactions energy: -392.237 where: short stacking energy: -145.603 Base-Backbone interact. energy: -0.885 local terms energy: -141.369036 where: bonds (distance) C4'-P energy: -18.650 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -38.784 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.264 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -516.122162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.122162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.908677 (E_RNA) where: Base-Base interactions energy: -383.097 where: short stacking energy: -137.905 Base-Backbone interact. energy: -0.751 local terms energy: -134.061074 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -28.037 flat angles P-C4'-P energy: -22.528 tors. eta vs tors. theta energy: -38.233 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -496.840950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.840950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.543755 (E_RNA) where: Base-Base interactions energy: -363.342 where: short stacking energy: -133.233 Base-Backbone interact. energy: 0.258 local terms energy: -137.459675 where: bonds (distance) C4'-P energy: -28.792 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -17.115 tors. eta vs tors. theta energy: -38.011 Dist. restrs. and SS energy: 3.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -482.730365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.730365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.644959 (E_RNA) where: Base-Base interactions energy: -355.246 where: short stacking energy: -138.718 Base-Backbone interact. energy: -0.123 local terms energy: -128.275330 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -26.291 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -37.500 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -479.050126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.050126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.482622 (E_RNA) where: Base-Base interactions energy: -361.433 where: short stacking energy: -137.430 Base-Backbone interact. energy: -1.206 local terms energy: -121.843859 where: bonds (distance) C4'-P energy: -23.065 bonds (distance) P-C4' energy: -13.272 flat angles C4'-P-C4' energy: -26.991 flat angles P-C4'-P energy: -18.870 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 5.432 (S_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: 253 Temperature: 0.900000 Total energy: -602.876993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.876993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.164487 (E_RNA) where: Base-Base interactions energy: -437.639 where: short stacking energy: -167.548 Base-Backbone interact. energy: -0.001 local terms energy: -165.524466 where: bonds (distance) C4'-P energy: -25.353 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -36.345 flat angles P-C4'-P energy: -23.278 tors. eta vs tors. theta energy: -52.221 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -595.525467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.525467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.831622 (E_RNA) where: Base-Base interactions energy: -432.501 where: short stacking energy: -170.563 Base-Backbone interact. energy: -0.506 local terms energy: -162.824735 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -29.000 flat angles C4'-P-C4' energy: -31.530 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -573.576210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.576210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.692479 (E_RNA) where: Base-Base interactions energy: -416.504 where: short stacking energy: -157.773 Base-Backbone interact. energy: 0.631 local terms energy: -158.239628 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -23.249 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -566.272770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.272770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.436215 (E_RNA) where: Base-Base interactions energy: -417.835 where: short stacking energy: -147.598 Base-Backbone interact. energy: 0.322 local terms energy: -148.922585 where: bonds (distance) C4'-P energy: -26.696 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -32.536 flat angles P-C4'-P energy: -19.367 tors. eta vs tors. theta energy: -41.586 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: 8 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -576.838237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.838237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.935796 (E_RNA) where: Base-Base interactions energy: -422.709 where: short stacking energy: -157.138 Base-Backbone interact. energy: -0.071 local terms energy: -154.155527 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -33.428 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -49.770 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -516.678892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.678892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.251282 (E_RNA) where: Base-Base interactions energy: -387.311 where: short stacking energy: -136.262 Base-Backbone interact. energy: -0.335 local terms energy: -129.604689 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -21.461 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -38.274 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -513.893238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.893238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.879226 (E_RNA) where: Base-Base interactions energy: -378.902 where: short stacking energy: -139.992 Base-Backbone interact. energy: -0.561 local terms energy: -138.597055 where: bonds (distance) C4'-P energy: -18.247 bonds (distance) P-C4' energy: -26.424 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -22.470 tors. eta vs tors. theta energy: -39.687 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.181 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -507.039132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.039132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.271000 (E_RNA) where: Base-Base interactions energy: -375.507 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.245 local terms energy: -132.519275 where: bonds (distance) C4'-P energy: -19.121 bonds (distance) P-C4' energy: -27.981 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -36.694 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -487.097250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.097250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.986641 (E_RNA) where: Base-Base interactions energy: -348.765 where: short stacking energy: -124.624 Base-Backbone interact. energy: 1.215 local terms energy: -140.436805 where: bonds (distance) C4'-P energy: -26.984 bonds (distance) P-C4' energy: -29.375 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -36.288 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: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -480.158444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.158444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.753969 (E_RNA) where: Base-Base interactions energy: -346.710 where: short stacking energy: -132.646 Base-Backbone interact. energy: -0.648 local terms energy: -135.396545 where: bonds (distance) C4'-P energy: -23.236 bonds (distance) P-C4' energy: -21.174 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -18.745 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 2.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -599.668770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.668770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.853426 (E_RNA) where: Base-Base interactions energy: -433.292 where: short stacking energy: -166.573 Base-Backbone interact. energy: -0.001 local terms energy: -166.560836 where: bonds (distance) C4'-P energy: -31.774 bonds (distance) P-C4' energy: -32.006 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -48.509 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: 1 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -584.176087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.542963 (E_RNA) where: Base-Base interactions energy: -428.541 where: short stacking energy: -166.502 Base-Backbone interact. energy: -0.002 local terms energy: -156.918873 where: bonds (distance) C4'-P energy: -24.041 bonds (distance) P-C4' energy: -27.474 flat angles C4'-P-C4' energy: -29.443 flat angles P-C4'-P energy: -24.316 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.919 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -575.156712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.156712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.522082 (E_RNA) where: Base-Base interactions energy: -419.314 where: short stacking energy: -159.941 Base-Backbone interact. energy: -0.001 local terms energy: -156.239818 where: bonds (distance) C4'-P energy: -25.905 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -47.120 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.033 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -557.014789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.014789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.712768 (E_RNA) where: Base-Base interactions energy: -416.398 where: short stacking energy: -153.555 Base-Backbone interact. energy: 3.778 local terms energy: -146.093300 where: bonds (distance) C4'-P energy: -23.315 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -21.296 tors. eta vs tors. theta energy: -44.021 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -526.742322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.742322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.497344 (E_RNA) where: Base-Base interactions energy: -391.074 where: short stacking energy: -147.666 Base-Backbone interact. energy: -0.644 local terms energy: -136.971864 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -24.304 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -20.465 tors. eta vs tors. theta energy: -39.517 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.193 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -549.954393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.954393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.136684 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.036 local terms energy: -137.716910 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -46.906 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: 3 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -517.834765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.834765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.990263 (E_RNA) where: Base-Base interactions energy: -379.796 where: short stacking energy: -144.001 Base-Backbone interact. energy: 0.884 local terms energy: -141.078245 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -24.961 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -501.246793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.246793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.652573 (E_RNA) where: Base-Base interactions energy: -373.078 where: short stacking energy: -139.796 Base-Backbone interact. energy: -0.389 local terms energy: -132.637920 where: bonds (distance) C4'-P energy: -17.322 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -23.752 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 4.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -509.899139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.899139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.802970 (E_RNA) where: Base-Base interactions energy: -371.731 where: short stacking energy: -139.304 Base-Backbone interact. energy: 0.892 local terms energy: -142.963827 where: bonds (distance) C4'-P energy: -24.196 bonds (distance) P-C4' energy: -27.776 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.297 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 3.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -463.782079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.782079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.267189 (E_RNA) where: Base-Base interactions energy: -337.393 where: short stacking energy: -123.479 Base-Backbone interact. energy: 3.196 local terms energy: -131.069969 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -26.937 flat angles C4'-P-C4' energy: -30.759 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -34.374 Dist. restrs. and SS energy: 1.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -598.704313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.704313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.905145 (E_RNA) where: Base-Base interactions energy: -433.073 where: short stacking energy: -167.495 Base-Backbone interact. energy: -0.001 local terms energy: -165.831812 where: bonds (distance) C4'-P energy: -28.674 bonds (distance) P-C4' energy: -32.316 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -49.324 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: 255 Temperature: 0.950000 Total energy: -589.357058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.357058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.517568 (E_RNA) where: Base-Base interactions energy: -430.094 where: short stacking energy: -165.491 Base-Backbone interact. energy: -0.000 local terms energy: -159.422802 where: bonds (distance) C4'-P energy: -30.347 bonds (distance) P-C4' energy: -26.417 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -23.915 tors. eta vs tors. theta energy: -47.918 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: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -579.513104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.255772 (E_RNA) where: Base-Base interactions energy: -421.667 where: short stacking energy: -167.658 Base-Backbone interact. energy: 0.153 local terms energy: -158.909390 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -30.030 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -48.678 Dist. restrs. and SS energy: 0.743 (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: 9 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -552.780298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.780298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.143085 (E_RNA) where: Base-Base interactions energy: -402.179 where: short stacking energy: -145.002 Base-Backbone interact. energy: 0.098 local terms energy: -151.062374 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -31.195 flat angles C4'-P-C4' energy: -33.540 flat angles P-C4'-P energy: -19.740 tors. eta vs tors. theta energy: -40.029 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: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -517.015593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.015593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.870864 (E_RNA) where: Base-Base interactions energy: -371.300 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.948 local terms energy: -146.622344 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.457 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -27.515 tors. eta vs tors. theta energy: -36.635 Dist. restrs. and SS energy: 1.855 (S_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: 255 Temperature: 1.150000 Total energy: -559.548465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.548465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.822025 (E_RNA) where: Base-Base interactions energy: -409.098 where: short stacking energy: -158.260 Base-Backbone interact. energy: -0.023 local terms energy: -150.701218 where: bonds (distance) C4'-P energy: -24.859 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -504.927245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.927245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.038203 (E_RNA) where: Base-Base interactions energy: -366.704 where: short stacking energy: -135.029 Base-Backbone interact. energy: 0.160 local terms energy: -140.494189 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -28.386 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -15.901 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 2.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -500.529868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.529868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.060711 (E_RNA) where: Base-Base interactions energy: -365.447 where: short stacking energy: -134.969 Base-Backbone interact. energy: 0.044 local terms energy: -136.657411 where: bonds (distance) C4'-P energy: -18.788 bonds (distance) P-C4' energy: -23.336 flat angles C4'-P-C4' energy: -32.056 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -39.783 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -493.265783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.265783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.510247 (E_RNA) where: Base-Base interactions energy: -359.711 where: short stacking energy: -125.381 Base-Backbone interact. energy: -0.511 local terms energy: -136.288341 where: bonds (distance) C4'-P energy: -18.909 bonds (distance) P-C4' energy: -29.992 flat angles C4'-P-C4' energy: -27.564 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -473.989156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.989156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.094845 (E_RNA) where: Base-Base interactions energy: -345.078 where: short stacking energy: -138.243 Base-Backbone interact. energy: -0.665 local terms energy: -131.351817 where: bonds (distance) C4'-P energy: -22.242 bonds (distance) P-C4' energy: -16.891 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -23.166 tors. eta vs tors. theta energy: -38.561 Dist. restrs. and SS energy: 3.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -596.670189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.670189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.908809 (E_RNA) where: Base-Base interactions energy: -444.565 where: short stacking energy: -173.354 Base-Backbone interact. energy: -0.002 local terms energy: -152.342063 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -24.870 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -51.067 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: 4 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -591.231829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.231829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.393802 (E_RNA) where: Base-Base interactions energy: -432.007 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.291 local terms energy: -159.175061 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -16.337 flat angles C4'-P-C4' energy: -34.561 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 0.162 (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: 1 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -589.095835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.095835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.498295 (E_RNA) where: Base-Base interactions energy: -424.756 where: short stacking energy: -165.257 Base-Backbone interact. energy: -0.192 local terms energy: -164.549713 where: bonds (distance) C4'-P energy: -24.465 bonds (distance) P-C4' energy: -33.130 flat angles C4'-P-C4' energy: -35.349 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -49.205 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -546.168893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.168893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.410833 (E_RNA) where: Base-Base interactions energy: -403.598 where: short stacking energy: -146.353 Base-Backbone interact. energy: -0.003 local terms energy: -142.809884 where: bonds (distance) C4'-P energy: -27.180 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -28.045 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -42.446 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: 8 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -574.718938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.718938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.140918 (E_RNA) where: Base-Base interactions energy: -414.446 where: short stacking energy: -153.865 Base-Backbone interact. energy: -0.126 local terms energy: -160.568871 where: bonds (distance) C4'-P energy: -25.997 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -26.715 tors. eta vs tors. theta energy: -51.396 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: 10 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -507.951659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.951659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.139034 (E_RNA) where: Base-Base interactions energy: -382.835 where: short stacking energy: -139.501 Base-Backbone interact. energy: -0.902 local terms energy: -125.481394 where: bonds (distance) C4'-P energy: -19.046 bonds (distance) P-C4' energy: -23.751 flat angles C4'-P-C4' energy: -26.708 flat angles P-C4'-P energy: -16.270 tors. eta vs tors. theta energy: -39.706 Dist. restrs. and SS energy: 1.187 (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: 3 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -493.903420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.903420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.557048 (E_RNA) where: Base-Base interactions energy: -365.373 where: short stacking energy: -138.917 Base-Backbone interact. energy: 0.433 local terms energy: -130.617269 where: bonds (distance) C4'-P energy: -27.647 bonds (distance) P-C4' energy: -17.134 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -15.310 tors. eta vs tors. theta energy: -39.890 Dist. restrs. and SS energy: 1.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -496.693102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.693102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.993145 (E_RNA) where: Base-Base interactions energy: -364.863 where: short stacking energy: -129.617 Base-Backbone interact. energy: -0.728 local terms energy: -134.402577 where: bonds (distance) C4'-P energy: -22.023 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -20.225 tors. eta vs tors. theta energy: -36.891 Dist. restrs. and SS energy: 3.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -490.171937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.171937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.537824 (E_RNA) where: Base-Base interactions energy: -358.762 where: short stacking energy: -127.786 Base-Backbone interact. energy: 0.447 local terms energy: -132.222135 where: bonds (distance) C4'-P energy: -18.827 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -30.280 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: -37.699 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: 5 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -478.660472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.660472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.502225 (E_RNA) where: Base-Base interactions energy: -350.315 where: short stacking energy: -124.660 Base-Backbone interact. energy: 0.593 local terms energy: -136.780722 where: bonds (distance) C4'-P energy: -26.062 bonds (distance) P-C4' energy: -29.251 flat angles C4'-P-C4' energy: -26.130 flat angles P-C4'-P energy: -19.247 tors. eta vs tors. theta energy: -36.091 Dist. restrs. and SS energy: 7.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -602.943742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.943742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.180178 (E_RNA) where: Base-Base interactions energy: -434.268 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.001 local terms energy: -168.911351 where: bonds (distance) C4'-P energy: -30.889 bonds (distance) P-C4' energy: -25.666 flat angles C4'-P-C4' energy: -36.083 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -50.307 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -591.376980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.376980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.831518 (E_RNA) where: Base-Base interactions energy: -425.940 where: short stacking energy: -168.143 Base-Backbone interact. energy: -0.013 local terms energy: -166.326723 where: bonds (distance) C4'-P energy: -29.401 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -35.419 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.448 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -594.682790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.682790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.853051 (E_RNA) where: Base-Base interactions energy: -431.725 where: short stacking energy: -166.587 Base-Backbone interact. energy: -0.242 local terms energy: -162.886168 where: bonds (distance) C4'-P energy: -24.706 bonds (distance) P-C4' energy: -31.741 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -52.328 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: 8 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -575.721409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.721409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.877088 (E_RNA) where: Base-Base interactions energy: -422.874 where: short stacking energy: -158.833 Base-Backbone interact. energy: -0.002 local terms energy: -153.000808 where: bonds (distance) C4'-P energy: -23.931 bonds (distance) P-C4' energy: -27.194 flat angles C4'-P-C4' energy: -28.755 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -48.879 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -535.500893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.500893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.844222 (E_RNA) where: Base-Base interactions energy: -403.278 where: short stacking energy: -147.310 Base-Backbone interact. energy: -0.481 local terms energy: -132.930939 where: bonds (distance) C4'-P energy: -21.445 bonds (distance) P-C4' energy: -26.260 flat angles C4'-P-C4' energy: -24.780 flat angles P-C4'-P energy: -17.462 tors. eta vs tors. theta energy: -42.984 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.846 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -518.069282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.069282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.459247 (E_RNA) where: Base-Base interactions energy: -386.950 where: short stacking energy: -146.873 Base-Backbone interact. energy: -1.016 local terms energy: -130.492772 where: bonds (distance) C4'-P energy: -22.439 bonds (distance) P-C4' energy: -22.128 flat angles C4'-P-C4' energy: -28.960 flat angles P-C4'-P energy: -18.193 tors. eta vs tors. theta energy: -38.773 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: 10 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -513.244793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.244793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.482560 (E_RNA) where: Base-Base interactions energy: -387.811 where: short stacking energy: -137.634 Base-Backbone interact. energy: -0.785 local terms energy: -126.772591 where: bonds (distance) C4'-P energy: -18.966 bonds (distance) P-C4' energy: -20.884 flat angles C4'-P-C4' energy: -25.732 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -34.444 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -488.195527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.195527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.380958 (E_RNA) where: Base-Base interactions energy: -360.819 where: short stacking energy: -134.563 Base-Backbone interact. energy: 0.770 local terms energy: -129.331698 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -16.955 flat angles C4'-P-C4' energy: -27.052 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -39.980 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -484.398860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.398860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.271198 (E_RNA) where: Base-Base interactions energy: -355.953 where: short stacking energy: -131.854 Base-Backbone interact. energy: 2.890 local terms energy: -136.207928 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -30.464 flat angles P-C4'-P energy: -22.777 tors. eta vs tors. theta energy: -37.619 Dist. restrs. and SS energy: 4.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -486.973034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.973034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.553694 (E_RNA) where: Base-Base interactions energy: -368.180 where: short stacking energy: -132.211 Base-Backbone interact. energy: 3.092 local terms energy: -128.465382 where: bonds (distance) C4'-P energy: -23.388 bonds (distance) P-C4' energy: -21.492 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -20.437 tors. eta vs tors. theta energy: -36.875 Dist. restrs. and SS energy: 6.581 (S_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: 258 Temperature: 0.900000 Total energy: -608.016601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.016601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.368037 (E_RNA) where: Base-Base interactions energy: -439.091 where: short stacking energy: -174.207 Base-Backbone interact. energy: -0.580 local terms energy: -168.696794 where: bonds (distance) C4'-P energy: -28.880 bonds (distance) P-C4' energy: -28.831 flat angles C4'-P-C4' energy: -34.825 flat angles P-C4'-P energy: -24.751 tors. eta vs tors. theta energy: -51.410 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: 1 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -593.659517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.659517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.883696 (E_RNA) where: Base-Base interactions energy: -429.795 where: short stacking energy: -165.137 Base-Backbone interact. energy: -0.126 local terms energy: -163.963179 where: bonds (distance) C4'-P energy: -26.166 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -592.735636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.735636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.081629 (E_RNA) where: Base-Base interactions energy: -424.735 where: short stacking energy: -165.797 Base-Backbone interact. energy: -0.001 local terms energy: -168.938611 where: bonds (distance) C4'-P energy: -28.290 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -27.907 tors. eta vs tors. theta energy: -50.234 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -576.649603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.649603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.348071 (E_RNA) where: Base-Base interactions energy: -417.130 where: short stacking energy: -163.485 Base-Backbone interact. energy: -0.008 local terms energy: -160.210249 where: bonds (distance) C4'-P energy: -27.282 bonds (distance) P-C4' energy: -26.595 flat angles C4'-P-C4' energy: -32.609 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -48.705 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -534.955158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.955158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.252270 (E_RNA) where: Base-Base interactions energy: -400.099 where: short stacking energy: -143.622 Base-Backbone interact. energy: -0.367 local terms energy: -134.786103 where: bonds (distance) C4'-P energy: -14.672 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -39.321 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -523.558531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.558531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.739162 (E_RNA) where: Base-Base interactions energy: -384.467 where: short stacking energy: -136.692 Base-Backbone interact. energy: -1.295 local terms energy: -139.976966 where: bonds (distance) C4'-P energy: -20.387 bonds (distance) P-C4' energy: -30.474 flat angles C4'-P-C4' energy: -27.716 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -502.289845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.289845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.671133 (E_RNA) where: Base-Base interactions energy: -374.610 where: short stacking energy: -131.145 Base-Backbone interact. energy: -0.490 local terms energy: -131.269476 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -24.466 flat angles C4'-P-C4' energy: -23.052 flat angles P-C4'-P energy: -19.882 tors. eta vs tors. theta energy: -38.736 Dist. restrs. and SS energy: 2.381 (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: 2 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -480.173141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.173141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.073959 (E_RNA) where: Base-Base interactions energy: -357.001 where: short stacking energy: -131.008 Base-Backbone interact. energy: -0.543 local terms energy: -123.529967 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -21.673 flat angles C4'-P-C4' energy: -26.971 flat angles P-C4'-P energy: -12.348 tors. eta vs tors. theta energy: -38.105 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: 9, replica: 5 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -496.302249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.302249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.741176 (E_RNA) where: Base-Base interactions energy: -373.997 where: short stacking energy: -138.754 Base-Backbone interact. energy: -0.915 local terms energy: -123.829598 where: bonds (distance) C4'-P energy: -14.394 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -18.905 tors. eta vs tors. theta energy: -35.971 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -466.379978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.379978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.117682 (E_RNA) where: Base-Base interactions energy: -347.058 where: short stacking energy: -130.876 Base-Backbone interact. energy: -0.534 local terms energy: -122.526337 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -17.710 flat angles C4'-P-C4' energy: -28.032 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -33.654 Dist. restrs. and SS energy: 3.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -593.803920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.803920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.206782 (E_RNA) where: Base-Base interactions energy: -428.955 where: short stacking energy: -166.221 Base-Backbone interact. energy: -0.001 local terms energy: -165.250555 where: bonds (distance) C4'-P energy: -29.335 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -25.368 tors. eta vs tors. theta energy: -48.732 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: 259 Temperature: 0.950000 Total energy: -597.087606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.087606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.382225 (E_RNA) where: Base-Base interactions energy: -434.667 where: short stacking energy: -171.379 Base-Backbone interact. energy: -0.124 local terms energy: -162.590482 where: bonds (distance) C4'-P energy: -27.261 bonds (distance) P-C4' energy: -29.883 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -51.197 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: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -582.051385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.051385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.435452 (E_RNA) where: Base-Base interactions energy: -424.244 where: short stacking energy: -162.212 Base-Backbone interact. energy: -0.002 local terms energy: -158.188804 where: bonds (distance) C4'-P energy: -20.796 bonds (distance) P-C4' energy: -27.802 flat angles C4'-P-C4' energy: -30.890 flat angles P-C4'-P energy: -27.111 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -576.882292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.283732 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -160.085 Base-Backbone interact. energy: -0.000 local terms energy: -154.746850 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -28.576 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.376 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: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -550.997854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.997854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.911861 (E_RNA) where: Base-Base interactions energy: -403.986 where: short stacking energy: -150.359 Base-Backbone interact. energy: 1.528 local terms energy: -149.454425 where: bonds (distance) C4'-P energy: -24.264 bonds (distance) P-C4' energy: -31.444 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -42.635 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -523.575665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.575665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.202440 (E_RNA) where: Base-Base interactions energy: -379.420 where: short stacking energy: -140.424 Base-Backbone interact. energy: 3.520 local terms energy: -150.301923 where: bonds (distance) C4'-P energy: -28.809 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -31.849 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -40.967 Dist. restrs. and SS energy: 2.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -509.806018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.806018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.747773 (E_RNA) where: Base-Base interactions energy: -372.412 where: short stacking energy: -136.871 Base-Backbone interact. energy: -0.486 local terms energy: -140.849357 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -24.135 flat angles C4'-P-C4' energy: -27.911 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: -42.382 Dist. restrs. and SS energy: 3.942 (S_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: 259 Temperature: 1.250000 Total energy: -503.045104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.045104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.355611 (E_RNA) where: Base-Base interactions energy: -366.237 where: short stacking energy: -137.091 Base-Backbone interact. energy: -0.348 local terms energy: -137.770343 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -29.322 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -39.016 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -484.195680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.195680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.138418 (E_RNA) where: Base-Base interactions energy: -362.422 where: short stacking energy: -132.463 Base-Backbone interact. energy: 4.795 local terms energy: -129.511554 where: bonds (distance) C4'-P energy: -23.629 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -26.855 flat angles P-C4'-P energy: -19.028 tors. eta vs tors. theta energy: -35.062 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -487.939762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.939762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.676059 (E_RNA) where: Base-Base interactions energy: -361.164 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.435 local terms energy: -128.502449 where: bonds (distance) C4'-P energy: -14.409 bonds (distance) P-C4' energy: -28.259 flat angles C4'-P-C4' energy: -24.943 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -38.246 Dist. restrs. and SS energy: 1.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.426 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -596.504847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.504847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.710625 (E_RNA) where: Base-Base interactions energy: -426.315 where: short stacking energy: -164.272 Base-Backbone interact. energy: -0.238 local terms energy: -170.157190 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.615 flat angles C4'-P-C4' energy: -33.748 flat angles P-C4'-P energy: -28.429 tors. eta vs tors. theta energy: -50.001 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -594.140380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.140380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.379658 (E_RNA) where: Base-Base interactions energy: -434.562 where: short stacking energy: -168.807 Base-Backbone interact. energy: -0.001 local terms energy: -159.816137 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -24.661 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -580.986069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.986069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.221948 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -163.703 Base-Backbone interact. energy: -0.033 local terms energy: -156.332822 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -32.861 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -48.022 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: 260 Temperature: 1.050000 Total energy: -564.771574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.771574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.269112 (E_RNA) where: Base-Base interactions energy: -422.849 where: short stacking energy: -157.772 Base-Backbone interact. energy: -0.002 local terms energy: -142.417579 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -15.798 flat angles C4'-P-C4' energy: -27.887 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -47.479 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: 5, replica: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -538.615401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.615401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.180472 (E_RNA) where: Base-Base interactions energy: -399.595 where: short stacking energy: -146.151 Base-Backbone interact. energy: 0.931 local terms energy: -140.516723 where: bonds (distance) C4'-P energy: -21.285 bonds (distance) P-C4' energy: -22.699 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -43.191 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: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -536.877619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.877619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.892665 (E_RNA) where: Base-Base interactions energy: -391.966 where: short stacking energy: -132.508 Base-Backbone interact. energy: 0.203 local terms energy: -146.129297 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -28.276 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -40.628 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -514.554491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.554491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.642276 (E_RNA) where: Base-Base interactions energy: -376.582 where: short stacking energy: -139.739 Base-Backbone interact. energy: -0.642 local terms energy: -138.418154 where: bonds (distance) C4'-P energy: -28.088 bonds (distance) P-C4' energy: -26.938 flat angles C4'-P-C4' energy: -23.710 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -40.424 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -503.356005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.356005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.042203 (E_RNA) where: Base-Base interactions energy: -368.432 where: short stacking energy: -136.001 Base-Backbone interact. energy: 1.509 local terms energy: -137.119042 where: bonds (distance) C4'-P energy: -24.247 bonds (distance) P-C4' energy: -26.698 flat angles C4'-P-C4' energy: -30.734 flat angles P-C4'-P energy: -19.707 tors. eta vs tors. theta energy: -35.733 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -481.486637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.486637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.812927 (E_RNA) where: Base-Base interactions energy: -366.962 where: short stacking energy: -135.391 Base-Backbone interact. energy: 3.148 local terms energy: -119.998871 where: bonds (distance) C4'-P energy: -21.534 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -25.464 flat angles P-C4'-P energy: -15.137 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -464.938770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.938770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.835945 (E_RNA) where: Base-Base interactions energy: -355.312 where: short stacking energy: -131.063 Base-Backbone interact. energy: 0.192 local terms energy: -117.053455 where: bonds (distance) C4'-P energy: -14.911 bonds (distance) P-C4' energy: -16.921 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -19.568 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.337 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -603.367730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.367730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.706109 (E_RNA) where: Base-Base interactions energy: -435.815 where: short stacking energy: -169.695 Base-Backbone interact. energy: -0.002 local terms energy: -167.889439 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -33.240 flat angles P-C4'-P energy: -25.604 tors. eta vs tors. theta energy: -51.246 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -586.083180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.083180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.280240 (E_RNA) where: Base-Base interactions energy: -425.779 where: short stacking energy: -161.253 Base-Backbone interact. energy: -0.123 local terms energy: -160.378073 where: bonds (distance) C4'-P energy: -25.473 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -33.890 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -49.091 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: 8 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -582.655971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.655971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.993149 (E_RNA) where: Base-Base interactions energy: -421.333 where: short stacking energy: -157.453 Base-Backbone interact. energy: -0.009 local terms energy: -161.650830 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -30.087 flat angles C4'-P-C4' energy: -30.962 flat angles P-C4'-P energy: -22.378 tors. eta vs tors. theta energy: -50.812 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -580.083409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.083409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.467388 (E_RNA) where: Base-Base interactions energy: -419.447 where: short stacking energy: -163.245 Base-Backbone interact. energy: -0.006 local terms energy: -161.014009 where: bonds (distance) C4'-P energy: -28.167 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -27.431 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -50.864 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: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -532.138065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.138065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.644435 (E_RNA) where: Base-Base interactions energy: -395.693 where: short stacking energy: -142.371 Base-Backbone interact. energy: 1.289 local terms energy: -138.240483 where: bonds (distance) C4'-P energy: -17.813 bonds (distance) P-C4' energy: -22.039 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -24.629 tors. eta vs tors. theta energy: -43.946 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -522.615665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.615665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.222122 (E_RNA) where: Base-Base interactions energy: -384.901 where: short stacking energy: -142.487 Base-Backbone interact. energy: 0.427 local terms energy: -138.748751 where: bonds (distance) C4'-P energy: -23.256 bonds (distance) P-C4' energy: -28.044 flat angles C4'-P-C4' energy: -29.843 flat angles P-C4'-P energy: -19.732 tors. eta vs tors. theta energy: -37.874 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: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -521.895458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.895458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.599174 (E_RNA) where: Base-Base interactions energy: -391.078 where: short stacking energy: -143.069 Base-Backbone interact. energy: 0.606 local terms energy: -133.126656 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -22.418 flat angles P-C4'-P energy: -18.332 tors. eta vs tors. theta energy: -39.948 Dist. restrs. and SS energy: 1.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -492.251747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.251747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.219231 (E_RNA) where: Base-Base interactions energy: -375.039 where: short stacking energy: -138.223 Base-Backbone interact. energy: 2.506 local terms energy: -124.446001 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -20.752 flat angles C4'-P-C4' energy: -27.749 flat angles P-C4'-P energy: -16.332 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.759 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -475.470572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.470572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.595513 (E_RNA) where: Base-Base interactions energy: -356.329 where: short stacking energy: -136.211 Base-Backbone interact. energy: 0.600 local terms energy: -120.867164 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -20.421 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -40.799 Dist. restrs. and SS energy: 1.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -487.234007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.234007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.403783 (E_RNA) where: Base-Base interactions energy: -367.978 where: short stacking energy: -128.578 Base-Backbone interact. energy: 4.486 local terms energy: -127.637512 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -28.125 flat angles C4'-P-C4' energy: -23.744 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -36.651 Dist. restrs. and SS energy: 2.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.726 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -596.539793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.539793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.345343 (E_RNA) where: Base-Base interactions energy: -429.196 where: short stacking energy: -167.447 Base-Backbone interact. energy: -0.000 local terms energy: -168.149487 where: bonds (distance) C4'-P energy: -30.007 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -33.865 flat angles P-C4'-P energy: -27.179 tors. eta vs tors. theta energy: -51.468 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: 2, replica: 6 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -594.784433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.784433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.097638 (E_RNA) where: Base-Base interactions energy: -437.931 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.149 local terms energy: -157.016939 where: bonds (distance) C4'-P energy: -18.376 bonds (distance) P-C4' energy: -32.011 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -50.490 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: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -575.072273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.072273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.408730 (E_RNA) where: Base-Base interactions energy: -420.055 where: short stacking energy: -164.770 Base-Backbone interact. energy: -0.013 local terms energy: -155.340832 where: bonds (distance) C4'-P energy: -24.020 bonds (distance) P-C4' energy: -27.589 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -50.275 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: 8 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -575.842692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.842692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.103545 (E_RNA) where: Base-Base interactions energy: -426.304 where: short stacking energy: -164.057 Base-Backbone interact. energy: -0.004 local terms energy: -149.795950 where: bonds (distance) C4'-P energy: -24.943 bonds (distance) P-C4' energy: -24.384 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -47.242 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: 5 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -530.878098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.878098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.032396 (E_RNA) where: Base-Base interactions energy: -385.660 where: short stacking energy: -134.317 Base-Backbone interact. energy: 0.558 local terms energy: -146.929940 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -27.638 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -20.179 tors. eta vs tors. theta energy: -41.773 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -523.188136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.188136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.394047 (E_RNA) where: Base-Base interactions energy: -386.015 where: short stacking energy: -142.951 Base-Backbone interact. energy: -0.878 local terms energy: -138.501303 where: bonds (distance) C4'-P energy: -19.085 bonds (distance) P-C4' energy: -28.776 flat angles C4'-P-C4' energy: -26.045 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -40.870 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -529.121519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.121519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.931892 (E_RNA) where: Base-Base interactions energy: -397.254 where: short stacking energy: -140.659 Base-Backbone interact. energy: -0.209 local terms energy: -132.468827 where: bonds (distance) C4'-P energy: -14.775 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -19.616 tors. eta vs tors. theta energy: -43.088 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -495.573317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.573317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.350692 (E_RNA) where: Base-Base interactions energy: -376.792 where: short stacking energy: -135.182 Base-Backbone interact. energy: -0.451 local terms energy: -121.476604 where: bonds (distance) C4'-P energy: -21.547 bonds (distance) P-C4' energy: -20.795 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -35.553 Dist. restrs. and SS energy: 0.777 (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: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -484.560624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.560624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.483493 (E_RNA) where: Base-Base interactions energy: -352.110 where: short stacking energy: -138.310 Base-Backbone interact. energy: 2.485 local terms energy: -137.529086 where: bonds (distance) C4'-P energy: -25.530 bonds (distance) P-C4' energy: -30.020 flat angles C4'-P-C4' energy: -25.568 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -37.455 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.670 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -498.305363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.305363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.371927 (E_RNA) where: Base-Base interactions energy: -371.930 where: short stacking energy: -135.624 Base-Backbone interact. energy: 2.707 local terms energy: -132.511467 where: bonds (distance) C4'-P energy: -26.317 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -37.284 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -604.265856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.265856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.505686 (E_RNA) where: Base-Base interactions energy: -438.871 where: short stacking energy: -169.396 Base-Backbone interact. energy: -0.166 local terms energy: -165.468897 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -36.959 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -53.034 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -592.282545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.282545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.746630 (E_RNA) where: Base-Base interactions energy: -432.294 where: short stacking energy: -163.918 Base-Backbone interact. energy: -0.042 local terms energy: -160.411089 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -34.026 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -49.390 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: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -573.792779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.792779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.161360 (E_RNA) where: Base-Base interactions energy: -419.368 where: short stacking energy: -166.083 Base-Backbone interact. energy: -0.022 local terms energy: -154.771607 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -17.689 flat angles C4'-P-C4' energy: -33.652 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -49.192 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -565.752415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.752415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.489278 (E_RNA) where: Base-Base interactions energy: -415.894 where: short stacking energy: -158.120 Base-Backbone interact. energy: -0.003 local terms energy: -150.592641 where: bonds (distance) C4'-P energy: -30.581 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -26.846 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -47.344 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: 5, replica: 5 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -521.291309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.291309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.641967 (E_RNA) where: Base-Base interactions energy: -392.474 where: short stacking energy: -143.336 Base-Backbone interact. energy: -0.171 local terms energy: -130.997132 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -22.722 flat angles C4'-P-C4' energy: -27.062 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -36.456 Dist. restrs. and SS energy: 2.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -542.619037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.619037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.154464 (E_RNA) where: Base-Base interactions energy: -415.932 where: short stacking energy: -147.377 Base-Backbone interact. energy: 1.089 local terms energy: -128.311066 where: bonds (distance) C4'-P energy: -13.440 bonds (distance) P-C4' energy: -24.604 flat angles C4'-P-C4' energy: -28.494 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -41.391 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -506.303330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.303330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.848151 (E_RNA) where: Base-Base interactions energy: -374.236 where: short stacking energy: -133.571 Base-Backbone interact. energy: -0.240 local terms energy: -133.372560 where: bonds (distance) C4'-P energy: -10.735 bonds (distance) P-C4' energy: -33.013 flat angles C4'-P-C4' energy: -33.996 flat angles P-C4'-P energy: -19.525 tors. eta vs tors. theta energy: -36.104 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -443.167883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.167883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.508043 (E_RNA) where: Base-Base interactions energy: -327.484 where: short stacking energy: -127.616 Base-Backbone interact. energy: 0.286 local terms energy: -119.310105 where: bonds (distance) C4'-P energy: -20.332 bonds (distance) P-C4' energy: -24.300 flat angles C4'-P-C4' energy: -28.005 flat angles P-C4'-P energy: -12.398 tors. eta vs tors. theta energy: -34.276 Dist. restrs. and SS energy: 3.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -487.880623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.880623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.445088 (E_RNA) where: Base-Base interactions energy: -365.922 where: short stacking energy: -133.121 Base-Backbone interact. energy: 1.604 local terms energy: -126.636381 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -23.628 flat angles P-C4'-P energy: -16.609 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.509 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -472.126795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.126795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.961374 (E_RNA) where: Base-Base interactions energy: -360.352 where: short stacking energy: -131.816 Base-Backbone interact. energy: 0.998 local terms energy: -117.606765 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -23.205 flat angles C4'-P-C4' energy: -24.450 flat angles P-C4'-P energy: -14.459 tors. eta vs tors. theta energy: -35.626 Dist. restrs. and SS energy: 4.835 (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: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -601.600520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.600520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.970805 (E_RNA) where: Base-Base interactions energy: -435.792 where: short stacking energy: -169.219 Base-Backbone interact. energy: -0.576 local terms energy: -165.602275 where: bonds (distance) C4'-P energy: -24.367 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -51.399 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -589.317862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.317862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.665650 (E_RNA) where: Base-Base interactions energy: -434.672 where: short stacking energy: -166.200 Base-Backbone interact. energy: 0.070 local terms energy: -155.063278 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -26.994 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -22.580 tors. eta vs tors. theta energy: -48.772 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: 264 Temperature: 1.000000 Total energy: -581.563416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.563416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.956935 (E_RNA) where: Base-Base interactions energy: -431.131 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.003 local terms energy: -150.823892 where: bonds (distance) C4'-P energy: -24.654 bonds (distance) P-C4' energy: -25.020 flat angles C4'-P-C4' energy: -32.075 flat angles P-C4'-P energy: -19.558 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -575.367735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.367735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.560446 (E_RNA) where: Base-Base interactions energy: -419.932 where: short stacking energy: -162.969 Base-Backbone interact. energy: -0.162 local terms energy: -155.539470 where: bonds (distance) C4'-P energy: -27.882 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -32.191 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -543.953729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.953729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.316391 (E_RNA) where: Base-Base interactions energy: -400.545 where: short stacking energy: -151.501 Base-Backbone interact. energy: 0.469 local terms energy: -144.239565 where: bonds (distance) C4'-P energy: -29.753 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -24.466 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -39.127 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -521.423261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.423261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.072688 (E_RNA) where: Base-Base interactions energy: -386.573 where: short stacking energy: -142.595 Base-Backbone interact. energy: -1.465 local terms energy: -135.035274 where: bonds (distance) C4'-P energy: -23.855 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -41.065 Dist. restrs. and SS energy: 1.649 (S_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: 264 Temperature: 1.200000 Total energy: -510.635664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.635664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.202826 (E_RNA) where: Base-Base interactions energy: -386.860 where: short stacking energy: -143.931 Base-Backbone interact. energy: 0.467 local terms energy: -124.810108 where: bonds (distance) C4'-P energy: -15.526 bonds (distance) P-C4' energy: -23.070 flat angles C4'-P-C4' energy: -29.678 flat angles P-C4'-P energy: -14.600 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -477.674915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.674915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.609510 (E_RNA) where: Base-Base interactions energy: -357.649 where: short stacking energy: -137.398 Base-Backbone interact. energy: -0.330 local terms energy: -121.630418 where: bonds (distance) C4'-P energy: -21.242 bonds (distance) P-C4' energy: -21.462 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -37.812 Dist. restrs. and SS energy: 1.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -500.616879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.616879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.151130 (E_RNA) where: Base-Base interactions energy: -375.860 where: short stacking energy: -134.730 Base-Backbone interact. energy: -0.329 local terms energy: -127.711564 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -24.476 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -36.753 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.750 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -472.076953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.076953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.317227 (E_RNA) where: Base-Base interactions energy: -361.799 where: short stacking energy: -132.708 Base-Backbone interact. energy: -0.301 local terms energy: -116.117876 where: bonds (distance) C4'-P energy: -16.620 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -26.234 flat angles P-C4'-P energy: -17.655 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.901 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -594.167778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.167778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.564551 (E_RNA) where: Base-Base interactions energy: -425.770 where: short stacking energy: -166.156 Base-Backbone interact. energy: -0.001 local terms energy: -168.793574 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -25.845 tors. eta vs tors. theta energy: -50.796 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -587.648126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.648126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.745674 (E_RNA) where: Base-Base interactions energy: -428.161 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.005 local terms energy: -159.579796 where: bonds (distance) C4'-P energy: -29.946 bonds (distance) P-C4' energy: -29.505 flat angles C4'-P-C4' energy: -30.751 flat angles P-C4'-P energy: -18.214 tors. eta vs tors. theta energy: -51.165 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: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -582.317950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.317950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.693834 (E_RNA) where: Base-Base interactions energy: -435.926 where: short stacking energy: -167.181 Base-Backbone interact. energy: -0.043 local terms energy: -146.725191 where: bonds (distance) C4'-P energy: -28.420 bonds (distance) P-C4' energy: -19.290 flat angles C4'-P-C4' energy: -31.265 flat angles P-C4'-P energy: -18.834 tors. eta vs tors. theta energy: -48.917 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -569.364027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.364027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.602813 (E_RNA) where: Base-Base interactions energy: -416.948 where: short stacking energy: -161.422 Base-Backbone interact. energy: -0.001 local terms energy: -152.654331 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -30.926 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -21.538 tors. eta vs tors. theta energy: -47.476 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -544.505350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.505350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.686473 (E_RNA) where: Base-Base interactions energy: -408.431 where: short stacking energy: -150.300 Base-Backbone interact. energy: -1.025 local terms energy: -135.230900 where: bonds (distance) C4'-P energy: -21.148 bonds (distance) P-C4' energy: -29.754 flat angles C4'-P-C4' energy: -25.980 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -514.242831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.242831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.905832 (E_RNA) where: Base-Base interactions energy: -383.749 where: short stacking energy: -135.477 Base-Backbone interact. energy: -0.266 local terms energy: -130.891286 where: bonds (distance) C4'-P energy: -23.487 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -24.260 flat angles P-C4'-P energy: -24.229 tors. eta vs tors. theta energy: -36.428 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -515.826520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.826520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.442613 (E_RNA) where: Base-Base interactions energy: -373.790 where: short stacking energy: -135.511 Base-Backbone interact. energy: -0.030 local terms energy: -143.622607 where: bonds (distance) C4'-P energy: -25.481 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -39.067 Dist. restrs. and SS energy: 1.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -481.454735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.454735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.487875 (E_RNA) where: Base-Base interactions energy: -363.284 where: short stacking energy: -130.460 Base-Backbone interact. energy: -0.249 local terms energy: -124.306751 where: bonds (distance) C4'-P energy: -19.931 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -33.960 Dist. restrs. and SS energy: 5.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.353 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -484.324496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.324496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.560436 (E_RNA) where: Base-Base interactions energy: -354.567 where: short stacking energy: -136.639 Base-Backbone interact. energy: 4.465 local terms energy: -135.457824 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -31.155 flat angles C4'-P-C4' energy: -24.683 flat angles P-C4'-P energy: -18.563 tors. eta vs tors. theta energy: -36.152 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -477.612128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.612128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.323476 (E_RNA) where: Base-Base interactions energy: -366.318 where: short stacking energy: -137.925 Base-Backbone interact. energy: 0.385 local terms energy: -118.961703 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -20.408 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -38.076 Dist. restrs. and SS energy: 3.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.572 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -593.234335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.234335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.373464 (E_RNA) where: Base-Base interactions energy: -425.699 where: short stacking energy: -160.166 Base-Backbone interact. energy: -0.294 local terms energy: -167.380547 where: bonds (distance) C4'-P energy: -27.922 bonds (distance) P-C4' energy: -31.760 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -24.315 tors. eta vs tors. theta energy: -50.814 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: 266 Temperature: 0.950000 Total energy: -590.323312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.323312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.716521 (E_RNA) where: Base-Base interactions energy: -424.443 where: short stacking energy: -159.933 Base-Backbone interact. energy: -0.000 local terms energy: -166.273586 where: bonds (distance) C4'-P energy: -29.393 bonds (distance) P-C4' energy: -29.682 flat angles C4'-P-C4' energy: -33.918 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.734 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -574.936294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.936294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.215642 (E_RNA) where: Base-Base interactions energy: -432.982 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.045 local terms energy: -143.325292 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -25.932 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -48.017 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.136 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -578.874923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.874923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.963090 (E_RNA) where: Base-Base interactions energy: -422.458 where: short stacking energy: -163.438 Base-Backbone interact. energy: -0.001 local terms energy: -156.504717 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -47.150 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: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -545.533127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.533127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814208 (E_RNA) where: Base-Base interactions energy: -413.462 where: short stacking energy: -147.433 Base-Backbone interact. energy: 0.415 local terms energy: -132.767489 where: bonds (distance) C4'-P energy: -19.423 bonds (distance) P-C4' energy: -25.769 flat angles C4'-P-C4' energy: -29.274 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -42.151 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -509.636190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.636190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.640001 (E_RNA) where: Base-Base interactions energy: -388.452 where: short stacking energy: -143.743 Base-Backbone interact. energy: -0.055 local terms energy: -122.132798 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -17.614 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -35.348 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -515.440484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.440484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.552853 (E_RNA) where: Base-Base interactions energy: -384.403 where: short stacking energy: -144.386 Base-Backbone interact. energy: -1.647 local terms energy: -132.503013 where: bonds (distance) C4'-P energy: -28.498 bonds (distance) P-C4' energy: -22.620 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -15.870 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 3.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -506.054498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.054498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.539145 (E_RNA) where: Base-Base interactions energy: -370.345 where: short stacking energy: -143.246 Base-Backbone interact. energy: -0.392 local terms energy: -140.801516 where: bonds (distance) C4'-P energy: -25.091 bonds (distance) P-C4' energy: -25.213 flat angles C4'-P-C4' energy: -32.545 flat angles P-C4'-P energy: -19.121 tors. eta vs tors. theta energy: -38.831 Dist. restrs. and SS energy: 5.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -476.939786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.939786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.277498 (E_RNA) where: Base-Base interactions energy: -354.591 where: short stacking energy: -127.929 Base-Backbone interact. energy: -0.463 local terms energy: -125.296639 where: bonds (distance) C4'-P energy: -26.249 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -20.183 tors. eta vs tors. theta energy: -31.467 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.073 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -477.647068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.647068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.273605 (E_RNA) where: Base-Base interactions energy: -352.600 where: short stacking energy: -139.542 Base-Backbone interact. energy: 1.296 local terms energy: -127.968919 where: bonds (distance) C4'-P energy: -17.949 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -27.061 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -39.031 Dist. restrs. and SS energy: 1.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -591.286541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.286541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.488827 (E_RNA) where: Base-Base interactions energy: -433.509 where: short stacking energy: -165.906 Base-Backbone interact. energy: -0.004 local terms energy: -157.975736 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -31.171 flat angles P-C4'-P energy: -23.981 tors. eta vs tors. theta energy: -49.006 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: 6 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -591.596574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.596574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.016005 (E_RNA) where: Base-Base interactions energy: -437.133 where: short stacking energy: -172.482 Base-Backbone interact. energy: -0.001 local terms energy: -154.881916 where: bonds (distance) C4'-P energy: -25.147 bonds (distance) P-C4' energy: -25.870 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -572.980393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.980393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.315614 (E_RNA) where: Base-Base interactions energy: -423.486 where: short stacking energy: -158.740 Base-Backbone interact. energy: -0.001 local terms energy: -152.164129 where: bonds (distance) C4'-P energy: -28.213 bonds (distance) P-C4' energy: -26.995 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -50.238 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.335 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -583.900343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.900343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.202161 (E_RNA) where: Base-Base interactions energy: -420.709 where: short stacking energy: -161.851 Base-Backbone interact. energy: -0.576 local terms energy: -163.326936 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -26.015 flat angles C4'-P-C4' energy: -35.125 flat angles P-C4'-P energy: -22.796 tors. eta vs tors. theta energy: -48.293 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -538.292860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.292860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.824585 (E_RNA) where: Base-Base interactions energy: -408.317 where: short stacking energy: -148.774 Base-Backbone interact. energy: 3.168 local terms energy: -134.133341 where: bonds (distance) C4'-P energy: -18.977 bonds (distance) P-C4' energy: -20.457 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -19.945 tors. eta vs tors. theta energy: -43.338 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -530.142122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.142122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.599688 (E_RNA) where: Base-Base interactions energy: -391.845 where: short stacking energy: -149.619 Base-Backbone interact. energy: 3.137 local terms energy: -141.891935 where: bonds (distance) C4'-P energy: -17.251 bonds (distance) P-C4' energy: -28.943 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -39.942 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -500.637202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.637202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.811224 (E_RNA) where: Base-Base interactions energy: -382.439 where: short stacking energy: -141.089 Base-Backbone interact. energy: 0.828 local terms energy: -121.200850 where: bonds (distance) C4'-P energy: -12.196 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.722 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -38.867 Dist. restrs. and SS energy: 2.174 (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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -494.045687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.045687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.611748 (E_RNA) where: Base-Base interactions energy: -358.998 where: short stacking energy: -124.096 Base-Backbone interact. energy: -1.665 local terms energy: -133.949324 where: bonds (distance) C4'-P energy: -25.083 bonds (distance) P-C4' energy: -24.062 flat angles C4'-P-C4' energy: -26.629 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -35.208 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -505.434198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.434198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.853742 (E_RNA) where: Base-Base interactions energy: -380.525 where: short stacking energy: -142.098 Base-Backbone interact. energy: 1.345 local terms energy: -128.349391 where: bonds (distance) C4'-P energy: -22.241 bonds (distance) P-C4' energy: -23.426 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -34.838 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -488.021950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.021950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.303384 (E_RNA) where: Base-Base interactions energy: -376.963 where: short stacking energy: -146.503 Base-Backbone interact. energy: 1.151 local terms energy: -113.491693 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -17.043 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -11.956 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -590.758021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.758021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.444956 (E_RNA) where: Base-Base interactions energy: -426.652 where: short stacking energy: -168.026 Base-Backbone interact. energy: -0.002 local terms energy: -165.790865 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -29.945 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -29.041 tors. eta vs tors. theta energy: -49.923 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -587.803107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.803107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.153225 (E_RNA) where: Base-Base interactions energy: -413.163 where: short stacking energy: -155.102 Base-Backbone interact. energy: -0.000 local terms energy: -174.990445 where: bonds (distance) C4'-P energy: -32.453 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -27.813 tors. eta vs tors. theta energy: -49.569 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: 8 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -579.587530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.587530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.746780 (E_RNA) where: Base-Base interactions energy: -424.009 where: short stacking energy: -161.145 Base-Backbone interact. energy: -0.001 local terms energy: -155.880578 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -30.994 flat angles C4'-P-C4' energy: -27.941 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.143 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -578.387532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.387532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.568386 (E_RNA) where: Base-Base interactions energy: -421.993 where: short stacking energy: -158.467 Base-Backbone interact. energy: -0.000 local terms energy: -157.663286 where: bonds (distance) C4'-P energy: -18.089 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -548.062920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.062920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.280369 (E_RNA) where: Base-Base interactions energy: -407.811 where: short stacking energy: -152.222 Base-Backbone interact. energy: 0.344 local terms energy: -140.813425 where: bonds (distance) C4'-P energy: -30.520 bonds (distance) P-C4' energy: -24.568 flat angles C4'-P-C4' energy: -27.354 flat angles P-C4'-P energy: -14.048 tors. eta vs tors. theta energy: -44.323 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: 3 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -528.615446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.615446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.502042 (E_RNA) where: Base-Base interactions energy: -382.668 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.120 local terms energy: -146.713799 where: bonds (distance) C4'-P energy: -27.108 bonds (distance) P-C4' energy: -27.761 flat angles C4'-P-C4' energy: -29.226 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -40.495 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -508.836464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.836464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.931331 (E_RNA) where: Base-Base interactions energy: -379.139 where: short stacking energy: -138.757 Base-Backbone interact. energy: -0.128 local terms energy: -131.664203 where: bonds (distance) C4'-P energy: -24.645 bonds (distance) P-C4' energy: -22.360 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -18.346 tors. eta vs tors. theta energy: -38.596 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -492.241176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.241176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.409159 (E_RNA) where: Base-Base interactions energy: -358.021 where: short stacking energy: -128.676 Base-Backbone interact. energy: -0.512 local terms energy: -138.032990 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -25.299 flat angles C4'-P-C4' energy: -29.496 flat angles P-C4'-P energy: -23.478 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 4.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.157 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -497.971354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.971354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.444269 (E_RNA) where: Base-Base interactions energy: -373.800 where: short stacking energy: -134.976 Base-Backbone interact. energy: -0.801 local terms energy: -124.519425 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -15.881 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.475 tors. eta vs tors. theta energy: -37.383 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.676 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -488.941811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.941811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.379455 (E_RNA) where: Base-Base interactions energy: -369.470 where: short stacking energy: -130.198 Base-Backbone interact. energy: -0.043 local terms energy: -119.867145 where: bonds (distance) C4'-P energy: -19.644 bonds (distance) P-C4' energy: -17.852 flat angles C4'-P-C4' energy: -26.096 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -37.593 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -595.693918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.693918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.791470 (E_RNA) where: Base-Base interactions energy: -436.688 where: short stacking energy: -163.614 Base-Backbone interact. energy: -0.000 local terms energy: -159.103270 where: bonds (distance) C4'-P energy: -21.542 bonds (distance) P-C4' energy: -29.201 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.303 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: 269 Temperature: 0.950000 Total energy: -584.846026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.846026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.149389 (E_RNA) where: Base-Base interactions energy: -428.002 where: short stacking energy: -163.466 Base-Backbone interact. energy: -0.123 local terms energy: -157.714959 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -22.959 tors. eta vs tors. theta energy: -49.832 Dist. restrs. and SS energy: 0.303 (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: 4 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -584.161365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.161365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.618783 (E_RNA) where: Base-Base interactions energy: -428.949 where: short stacking energy: -167.561 Base-Backbone interact. energy: -0.042 local terms energy: -156.018999 where: bonds (distance) C4'-P energy: -25.518 bonds (distance) P-C4' energy: -25.356 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -579.655106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.655106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.051009 (E_RNA) where: Base-Base interactions energy: -421.072 where: short stacking energy: -155.727 Base-Backbone interact. energy: -0.002 local terms energy: -159.149534 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -29.420 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.173 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -542.713454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.713454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.108692 (E_RNA) where: Base-Base interactions energy: -404.265 where: short stacking energy: -146.762 Base-Backbone interact. energy: 1.980 local terms energy: -140.823348 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -28.512 flat angles C4'-P-C4' energy: -28.171 flat angles P-C4'-P energy: -15.544 tors. eta vs tors. theta energy: -40.911 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -532.450750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.450750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.199304 (E_RNA) where: Base-Base interactions energy: -393.750 where: short stacking energy: -141.987 Base-Backbone interact. energy: 2.110 local terms energy: -141.559686 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -32.171 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -14.525 tors. eta vs tors. theta energy: -41.339 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -507.503160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.503160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.234000 (E_RNA) where: Base-Base interactions energy: -370.100 where: short stacking energy: -130.067 Base-Backbone interact. energy: -0.192 local terms energy: -138.941461 where: bonds (distance) C4'-P energy: -24.248 bonds (distance) P-C4' energy: -26.973 flat angles C4'-P-C4' energy: -27.078 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 1.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -491.041034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.041034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.505152 (E_RNA) where: Base-Base interactions energy: -374.999 where: short stacking energy: -133.710 Base-Backbone interact. energy: 0.861 local terms energy: -117.432608 where: bonds (distance) C4'-P energy: -12.127 bonds (distance) P-C4' energy: -17.893 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -36.118 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.066 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -495.457391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.457391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.546249 (E_RNA) where: Base-Base interactions energy: -374.506 where: short stacking energy: -134.413 Base-Backbone interact. energy: 0.875 local terms energy: -122.915150 where: bonds (distance) C4'-P energy: -20.876 bonds (distance) P-C4' energy: -19.419 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -14.243 tors. eta vs tors. theta energy: -39.266 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -482.552142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.552142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.486364 (E_RNA) where: Base-Base interactions energy: -348.454 where: short stacking energy: -137.482 Base-Backbone interact. energy: -1.106 local terms energy: -137.928946 where: bonds (distance) C4'-P energy: -27.168 bonds (distance) P-C4' energy: -29.034 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -17.400 tors. eta vs tors. theta energy: -35.623 Dist. restrs. and SS energy: 4.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.003 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -601.116556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.116556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.241934 (E_RNA) where: Base-Base interactions energy: -430.933 where: short stacking energy: -165.717 Base-Backbone interact. energy: -0.000 local terms energy: -170.308633 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -33.594 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -50.467 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: 8 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -588.000214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.000214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.091320 (E_RNA) where: Base-Base interactions energy: -426.593 where: short stacking energy: -160.354 Base-Backbone interact. energy: -0.007 local terms energy: -162.484036 where: bonds (distance) C4'-P energy: -30.651 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -47.794 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -577.012378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.012378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.287206 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -163.890 Base-Backbone interact. energy: -0.021 local terms energy: -153.247704 where: bonds (distance) C4'-P energy: -25.615 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -31.250 flat angles P-C4'-P energy: -20.200 tors. eta vs tors. theta energy: -47.159 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: 1 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -576.464845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.464845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.966318 (E_RNA) where: Base-Base interactions energy: -423.675 where: short stacking energy: -162.092 Base-Backbone interact. energy: -0.002 local terms energy: -153.289115 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -26.940 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -21.224 tors. eta vs tors. theta energy: -49.282 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -535.232565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.232565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.739824 (E_RNA) where: Base-Base interactions energy: -404.084 where: short stacking energy: -146.331 Base-Backbone interact. energy: 1.792 local terms energy: -133.448338 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.017 flat angles C4'-P-C4' energy: -28.165 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -44.082 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -526.512749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.512749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.956026 (E_RNA) where: Base-Base interactions energy: -383.376 where: short stacking energy: -145.056 Base-Backbone interact. energy: 0.359 local terms energy: -145.939093 where: bonds (distance) C4'-P energy: -25.812 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -18.463 tors. eta vs tors. theta energy: -42.943 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: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -502.952196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.952196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.176678 (E_RNA) where: Base-Base interactions energy: -371.296 where: short stacking energy: -134.121 Base-Backbone interact. energy: -0.135 local terms energy: -133.482506 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -24.431 flat angles C4'-P-C4' energy: -25.985 flat angles P-C4'-P energy: -22.229 tors. eta vs tors. theta energy: -38.820 Dist. restrs. and SS energy: 1.224 (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: 270 Temperature: 1.250000 Total energy: -496.286032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.286032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.264180 (E_RNA) where: Base-Base interactions energy: -358.561 where: short stacking energy: -139.444 Base-Backbone interact. energy: -1.266 local terms energy: -138.437906 where: bonds (distance) C4'-P energy: -19.139 bonds (distance) P-C4' energy: -23.113 flat angles C4'-P-C4' energy: -31.842 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -493.439956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.439956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.464217 (E_RNA) where: Base-Base interactions energy: -373.023 where: short stacking energy: -140.773 Base-Backbone interact. energy: 0.525 local terms energy: -121.966767 where: bonds (distance) C4'-P energy: -19.852 bonds (distance) P-C4' energy: -17.389 flat angles C4'-P-C4' energy: -24.299 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -492.665261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.665261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.339687 (E_RNA) where: Base-Base interactions energy: -356.423 where: short stacking energy: -127.875 Base-Backbone interact. energy: 2.887 local terms energy: -139.804499 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -26.295 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -39.629 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: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -605.117927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.117927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.229751 (E_RNA) where: Base-Base interactions energy: -441.572 where: short stacking energy: -172.061 Base-Backbone interact. energy: -0.000 local terms energy: -164.071158 where: bonds (distance) C4'-P energy: -28.921 bonds (distance) P-C4' energy: -25.742 flat angles C4'-P-C4' energy: -33.289 flat angles P-C4'-P energy: -25.167 tors. eta vs tors. theta energy: -50.952 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -597.832147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.832147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.968865 (E_RNA) where: Base-Base interactions energy: -438.870 where: short stacking energy: -170.288 Base-Backbone interact. energy: -0.000 local terms energy: -159.140796 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -24.836 flat angles C4'-P-C4' energy: -30.866 flat angles P-C4'-P energy: -26.584 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -577.797627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.797627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.986929 (E_RNA) where: Base-Base interactions energy: -427.763 where: short stacking energy: -166.880 Base-Backbone interact. energy: -0.004 local terms energy: -150.220679 where: bonds (distance) C4'-P energy: -23.516 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -47.406 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: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -566.351410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.351410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.045161 (E_RNA) where: Base-Base interactions energy: -419.209 where: short stacking energy: -156.770 Base-Backbone interact. energy: -0.001 local terms energy: -147.834955 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -30.334 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -45.055 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -541.586220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.586220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.056811 (E_RNA) where: Base-Base interactions energy: -415.384 where: short stacking energy: -149.128 Base-Backbone interact. energy: 1.152 local terms energy: -127.824803 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -20.753 flat angles C4'-P-C4' energy: -25.339 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -42.749 Dist. restrs. and SS energy: 0.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -513.237344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.237344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.100421 (E_RNA) where: Base-Base interactions energy: -378.643 where: short stacking energy: -134.908 Base-Backbone interact. energy: -1.694 local terms energy: -138.877481 where: bonds (distance) C4'-P energy: -14.917 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -40.513 Dist. restrs. and SS energy: 3.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.114 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -515.978484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.978484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.716939 (E_RNA) where: Base-Base interactions energy: -378.369 where: short stacking energy: -142.811 Base-Backbone interact. energy: 1.474 local terms energy: -140.821687 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -30.004 flat angles P-C4'-P energy: -23.436 tors. eta vs tors. theta energy: -40.505 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -500.959474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.959474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.920625 (E_RNA) where: Base-Base interactions energy: -369.054 where: short stacking energy: -138.569 Base-Backbone interact. energy: -0.426 local terms energy: -134.440679 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -24.760 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -20.430 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 2.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -496.700470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.700470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.827650 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -141.179 Base-Backbone interact. energy: 6.273 local terms energy: -115.030384 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -496.285468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.285468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.136782 (E_RNA) where: Base-Base interactions energy: -375.459 where: short stacking energy: -144.898 Base-Backbone interact. energy: -0.290 local terms energy: -122.387443 where: bonds (distance) C4'-P energy: -13.794 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -26.359 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -41.121 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -601.050662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.050662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.198742 (E_RNA) where: Base-Base interactions energy: -430.090 where: short stacking energy: -162.880 Base-Backbone interact. energy: -0.004 local terms energy: -171.104149 where: bonds (distance) C4'-P energy: -29.842 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -51.340 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: 272 Temperature: 0.950000 Total energy: -593.319207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.319207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.528976 (E_RNA) where: Base-Base interactions energy: -423.248 where: short stacking energy: -160.303 Base-Backbone interact. energy: -0.025 local terms energy: -170.286043 where: bonds (distance) C4'-P energy: -30.508 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -28.589 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.030 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -591.018385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.018385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.134811 (E_RNA) where: Base-Base interactions energy: -433.554 where: short stacking energy: -164.501 Base-Backbone interact. energy: -0.001 local terms energy: -157.580511 where: bonds (distance) C4'-P energy: -26.602 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -31.673 flat angles P-C4'-P energy: -21.808 tors. eta vs tors. theta energy: -48.054 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -579.881756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.881756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.167388 (E_RNA) where: Base-Base interactions energy: -422.781 where: short stacking energy: -162.033 Base-Backbone interact. energy: -0.001 local terms energy: -157.385283 where: bonds (distance) C4'-P energy: -30.897 bonds (distance) P-C4' energy: -28.754 flat angles C4'-P-C4' energy: -28.595 flat angles P-C4'-P energy: -23.548 tors. eta vs tors. theta energy: -45.591 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -517.886881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.886881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.917265 (E_RNA) where: Base-Base interactions energy: -380.112 where: short stacking energy: -136.885 Base-Backbone interact. energy: 0.535 local terms energy: -140.232360 where: bonds (distance) C4'-P energy: -27.458 bonds (distance) P-C4' energy: -23.913 flat angles C4'-P-C4' energy: -27.038 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -35.360 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.892 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -545.629006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.629006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.050007 (E_RNA) where: Base-Base interactions energy: -406.295 where: short stacking energy: -145.391 Base-Backbone interact. energy: 0.047 local terms energy: -139.802419 where: bonds (distance) C4'-P energy: -24.352 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -26.899 flat angles P-C4'-P energy: -23.646 tors. eta vs tors. theta energy: -40.025 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: 5 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -512.439834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.439834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.726198 (E_RNA) where: Base-Base interactions energy: -378.751 where: short stacking energy: -136.461 Base-Backbone interact. energy: -0.604 local terms energy: -134.370591 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -24.100 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -35.596 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -494.248776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.248776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.470831 (E_RNA) where: Base-Base interactions energy: -370.967 where: short stacking energy: -139.873 Base-Backbone interact. energy: -0.322 local terms energy: -124.181804 where: bonds (distance) C4'-P energy: -17.150 bonds (distance) P-C4' energy: -21.545 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -18.306 tors. eta vs tors. theta energy: -37.863 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -502.566593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.566593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.948599 (E_RNA) where: Base-Base interactions energy: -379.233 where: short stacking energy: -142.609 Base-Backbone interact. energy: 3.207 local terms energy: -126.922092 where: bonds (distance) C4'-P energy: -21.911 bonds (distance) P-C4' energy: -17.838 flat angles C4'-P-C4' energy: -28.790 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -489.252240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.252240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.937664 (E_RNA) where: Base-Base interactions energy: -362.869 where: short stacking energy: -131.440 Base-Backbone interact. energy: 0.190 local terms energy: -128.258641 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -23.307 flat angles C4'-P-C4' energy: -25.582 flat angles P-C4'-P energy: -16.148 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 1.685 (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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -597.324361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.324361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.593983 (E_RNA) where: Base-Base interactions energy: -424.147 where: short stacking energy: -159.504 Base-Backbone interact. energy: 0.005 local terms energy: -174.452604 where: bonds (distance) C4'-P energy: -31.940 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -33.044 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -585.744991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.744991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.912068 (E_RNA) where: Base-Base interactions energy: -421.124 where: short stacking energy: -161.429 Base-Backbone interact. energy: -0.002 local terms energy: -164.786446 where: bonds (distance) C4'-P energy: -31.177 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -51.127 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: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -587.316613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.316613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.421353 (E_RNA) where: Base-Base interactions energy: -421.917 where: short stacking energy: -158.456 Base-Backbone interact. energy: -0.027 local terms energy: -165.477928 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -30.350 flat angles C4'-P-C4' energy: -30.070 flat angles P-C4'-P energy: -25.001 tors. eta vs tors. theta energy: -50.556 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: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -572.523561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.523561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.654029 (E_RNA) where: Base-Base interactions energy: -424.194 where: short stacking energy: -163.240 Base-Backbone interact. energy: -0.001 local terms energy: -148.459576 where: bonds (distance) C4'-P energy: -29.762 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -45.524 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -523.674612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.674612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.958063 (E_RNA) where: Base-Base interactions energy: -386.345 where: short stacking energy: -140.723 Base-Backbone interact. energy: 4.028 local terms energy: -144.603444 where: bonds (distance) C4'-P energy: -28.055 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -28.862 flat angles P-C4'-P energy: -18.587 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.963 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -523.359114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.359114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.319587 (E_RNA) where: Base-Base interactions energy: -387.210 where: short stacking energy: -150.879 Base-Backbone interact. energy: -0.126 local terms energy: -137.983735 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -29.407 flat angles C4'-P-C4' energy: -28.607 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -38.350 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -527.599399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.599399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.045298 (E_RNA) where: Base-Base interactions energy: -399.252 where: short stacking energy: -147.033 Base-Backbone interact. energy: 1.626 local terms energy: -130.420056 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -23.214 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -13.962 tors. eta vs tors. theta energy: -39.785 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -512.162669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.162669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.608348 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -142.493 Base-Backbone interact. energy: 1.467 local terms energy: -121.803015 where: bonds (distance) C4'-P energy: -15.540 bonds (distance) P-C4' energy: -19.256 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -38.723 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -495.184792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.184792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.424086 (E_RNA) where: Base-Base interactions energy: -374.374 where: short stacking energy: -134.757 Base-Backbone interact. energy: 2.388 local terms energy: -124.438080 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -21.132 flat angles C4'-P-C4' energy: -31.707 flat angles P-C4'-P energy: -13.345 tors. eta vs tors. theta energy: -37.432 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -481.137847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.137847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.629851 (E_RNA) where: Base-Base interactions energy: -370.065 where: short stacking energy: -138.047 Base-Backbone interact. energy: 3.425 local terms energy: -121.336004 where: bonds (distance) C4'-P energy: -15.683 bonds (distance) P-C4' energy: -20.291 flat angles C4'-P-C4' energy: -26.135 flat angles P-C4'-P energy: -20.635 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.346 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -601.515806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.515806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.798369 (E_RNA) where: Base-Base interactions energy: -436.824 where: short stacking energy: -170.501 Base-Backbone interact. energy: -0.010 local terms energy: -164.964200 where: bonds (distance) C4'-P energy: -34.344 bonds (distance) P-C4' energy: -22.315 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -597.432086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.432086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.613226 (E_RNA) where: Base-Base interactions energy: -433.114 where: short stacking energy: -167.200 Base-Backbone interact. energy: -0.002 local terms energy: -164.497693 where: bonds (distance) C4'-P energy: -24.689 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -31.622 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -50.001 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: 274 Temperature: 1.000000 Total energy: -577.561752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.561752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.851866 (E_RNA) where: Base-Base interactions energy: -425.993 where: short stacking energy: -165.878 Base-Backbone interact. energy: -0.002 local terms energy: -152.575378 where: bonds (distance) C4'-P energy: -28.630 bonds (distance) P-C4' energy: -24.023 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -23.365 tors. eta vs tors. theta energy: -47.205 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.719 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -576.381712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.381712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.508101 (E_RNA) where: Base-Base interactions energy: -417.768 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.053 local terms energy: -158.687094 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -32.615 flat angles P-C4'-P energy: -23.602 tors. eta vs tors. theta energy: -49.443 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: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -517.605461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.605461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.935611 (E_RNA) where: Base-Base interactions energy: -387.463 where: short stacking energy: -145.122 Base-Backbone interact. energy: 2.568 local terms energy: -135.041158 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -24.684 flat angles C4'-P-C4' energy: -28.629 flat angles P-C4'-P energy: -18.361 tors. eta vs tors. theta energy: -38.439 Dist. restrs. and SS energy: 2.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -526.189938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.189938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.158235 (E_RNA) where: Base-Base interactions energy: -393.150 where: short stacking energy: -145.541 Base-Backbone interact. energy: -0.567 local terms energy: -136.133904 where: bonds (distance) C4'-P energy: -19.274 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -28.767 flat angles P-C4'-P energy: -22.344 tors. eta vs tors. theta energy: -39.866 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.693 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -523.400245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.400245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.773539 (E_RNA) where: Base-Base interactions energy: -387.095 where: short stacking energy: -140.554 Base-Backbone interact. energy: -0.119 local terms energy: -137.559779 where: bonds (distance) C4'-P energy: -26.387 bonds (distance) P-C4' energy: -21.632 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.959 tors. eta vs tors. theta energy: -40.516 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -510.279727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.279727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.650866 (E_RNA) where: Base-Base interactions energy: -381.572 where: short stacking energy: -142.610 Base-Backbone interact. energy: 0.671 local terms energy: -130.863277 where: bonds (distance) C4'-P energy: -22.552 bonds (distance) P-C4' energy: -26.342 flat angles C4'-P-C4' energy: -26.607 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -476.271138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.271138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.156156 (E_RNA) where: Base-Base interactions energy: -349.288 where: short stacking energy: -128.801 Base-Backbone interact. energy: -0.372 local terms energy: -131.495275 where: bonds (distance) C4'-P energy: -19.836 bonds (distance) P-C4' energy: -30.796 flat angles C4'-P-C4' energy: -22.607 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -480.331665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.331665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.501133 (E_RNA) where: Base-Base interactions energy: -364.952 where: short stacking energy: -131.966 Base-Backbone interact. energy: 1.406 local terms energy: -118.954749 where: bonds (distance) C4'-P energy: -15.362 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -37.187 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -604.292828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.292828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.957108 (E_RNA) where: Base-Base interactions energy: -432.766 where: short stacking energy: -171.051 Base-Backbone interact. energy: -0.000 local terms energy: -172.191143 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -30.938 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -49.564 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -590.372109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.372109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.880409 (E_RNA) where: Base-Base interactions energy: -427.468 where: short stacking energy: -161.663 Base-Backbone interact. energy: -0.005 local terms energy: -164.049802 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -30.839 flat angles P-C4'-P energy: -20.682 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.642 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -594.285765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.285765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.434931 (E_RNA) where: Base-Base interactions energy: -433.851 where: short stacking energy: -165.141 Base-Backbone interact. energy: -0.002 local terms energy: -161.020733 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -23.782 flat angles C4'-P-C4' energy: -34.435 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -51.946 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.438 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -568.593197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.593197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.281651 (E_RNA) where: Base-Base interactions energy: -423.535 where: short stacking energy: -158.749 Base-Backbone interact. energy: -0.124 local terms energy: -145.770610 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -18.473 flat angles C4'-P-C4' energy: -27.258 flat angles P-C4'-P energy: -25.311 tors. eta vs tors. theta energy: -49.087 Dist. restrs. and SS energy: 0.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.148 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -524.997104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.997104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.277050 (E_RNA) where: Base-Base interactions energy: -383.563 where: short stacking energy: -146.797 Base-Backbone interact. energy: -0.190 local terms energy: -141.524393 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.470 tors. eta vs tors. theta energy: -38.307 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -534.296330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.296330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.050373 (E_RNA) where: Base-Base interactions energy: -393.071 where: short stacking energy: -138.772 Base-Backbone interact. energy: 0.102 local terms energy: -142.080570 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -31.562 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -42.277 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -504.474102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.474102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.784948 (E_RNA) where: Base-Base interactions energy: -381.656 where: short stacking energy: -139.438 Base-Backbone interact. energy: 0.585 local terms energy: -126.936257 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -22.637 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -39.330 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.222 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -501.592531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.592531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.023842 (E_RNA) where: Base-Base interactions energy: -370.043 where: short stacking energy: -136.401 Base-Backbone interact. energy: -0.025 local terms energy: -132.584047 where: bonds (distance) C4'-P energy: -21.201 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -17.483 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.628 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -481.696332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.696332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.980296 (E_RNA) where: Base-Base interactions energy: -350.772 where: short stacking energy: -128.628 Base-Backbone interact. energy: -0.304 local terms energy: -132.189591 where: bonds (distance) C4'-P energy: -15.462 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -27.013 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -38.719 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -476.332089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.332089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.828368 (E_RNA) where: Base-Base interactions energy: -354.321 where: short stacking energy: -132.163 Base-Backbone interact. energy: 2.095 local terms energy: -125.602552 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -19.756 flat angles C4'-P-C4' energy: -25.131 flat angles P-C4'-P energy: -18.589 tors. eta vs tors. theta energy: -35.781 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -595.871866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.871866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.372121 (E_RNA) where: Base-Base interactions energy: -435.338 where: short stacking energy: -170.491 Base-Backbone interact. energy: -0.077 local terms energy: -160.957139 where: bonds (distance) C4'-P energy: -27.688 bonds (distance) P-C4' energy: -23.957 flat angles C4'-P-C4' energy: -33.462 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -51.270 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: 2, replica: 1 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -592.671168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.671168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.919253 (E_RNA) where: Base-Base interactions energy: -433.282 where: short stacking energy: -170.397 Base-Backbone interact. energy: -0.168 local terms energy: -159.469539 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -31.739 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -582.354545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.354545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.988990 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -166.390 Base-Backbone interact. energy: -0.000 local terms energy: -164.945150 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -22.364 flat angles C4'-P-C4' energy: -36.078 flat angles P-C4'-P energy: -26.247 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.890 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -574.577102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.577102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.749936 (E_RNA) where: Base-Base interactions energy: -423.577 where: short stacking energy: -160.150 Base-Backbone interact. energy: -0.172 local terms energy: -151.119352 where: bonds (distance) C4'-P energy: -21.577 bonds (distance) P-C4' energy: -26.338 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -25.952 tors. eta vs tors. theta energy: -47.800 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -547.717629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.717629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.396901 (E_RNA) where: Base-Base interactions energy: -406.187 where: short stacking energy: -154.458 Base-Backbone interact. energy: -0.467 local terms energy: -141.742682 where: bonds (distance) C4'-P energy: -22.934 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -29.502 flat angles P-C4'-P energy: -15.875 tors. eta vs tors. theta energy: -42.366 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: 6, replica: 5 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -510.948596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.948596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.208170 (E_RNA) where: Base-Base interactions energy: -370.372 where: short stacking energy: -138.334 Base-Backbone interact. energy: -0.092 local terms energy: -142.743645 where: bonds (distance) C4'-P energy: -26.973 bonds (distance) P-C4' energy: -28.894 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -37.690 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -519.025015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.025015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.751177 (E_RNA) where: Base-Base interactions energy: -387.952 where: short stacking energy: -143.641 Base-Backbone interact. energy: 2.008 local terms energy: -133.806643 where: bonds (distance) C4'-P energy: -22.246 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -29.523 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -513.477429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.477429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.978473 (E_RNA) where: Base-Base interactions energy: -388.958 where: short stacking energy: -143.819 Base-Backbone interact. energy: 1.346 local terms energy: -132.584355 where: bonds (distance) C4'-P energy: -22.510 bonds (distance) P-C4' energy: -22.715 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -21.284 tors. eta vs tors. theta energy: -39.068 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.219 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -521.256200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.256200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.945599 (E_RNA) where: Base-Base interactions energy: -386.251 where: short stacking energy: -137.849 Base-Backbone interact. energy: 1.665 local terms energy: -137.872235 where: bonds (distance) C4'-P energy: -20.860 bonds (distance) P-C4' energy: -22.845 flat angles C4'-P-C4' energy: -32.632 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -39.843 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.512 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -479.020619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.020619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.344060 (E_RNA) where: Base-Base interactions energy: -351.476 where: short stacking energy: -125.968 Base-Backbone interact. energy: -0.319 local terms energy: -128.549370 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -24.411 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -33.950 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -589.208973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.208973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.917628 (E_RNA) where: Base-Base interactions energy: -425.880 where: short stacking energy: -173.814 Base-Backbone interact. energy: -0.016 local terms energy: -164.022059 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -28.337 flat angles C4'-P-C4' energy: -31.340 flat angles P-C4'-P energy: -24.550 tors. eta vs tors. theta energy: -51.306 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -587.870009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.870009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.128354 (E_RNA) where: Base-Base interactions energy: -430.425 where: short stacking energy: -169.684 Base-Backbone interact. energy: -0.041 local terms energy: -158.364855 where: bonds (distance) C4'-P energy: -30.763 bonds (distance) P-C4' energy: -21.714 flat angles C4'-P-C4' energy: -35.238 flat angles P-C4'-P energy: -22.296 tors. eta vs tors. theta energy: -48.354 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.703 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -589.922959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.922959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.291363 (E_RNA) where: Base-Base interactions energy: -422.902 where: short stacking energy: -164.034 Base-Backbone interact. energy: -0.159 local terms energy: -167.616131 where: bonds (distance) C4'-P energy: -30.399 bonds (distance) P-C4' energy: -30.490 flat angles C4'-P-C4' energy: -34.609 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.386 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -579.548652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.548652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.243379 (E_RNA) where: Base-Base interactions energy: -420.302 where: short stacking energy: -165.981 Base-Backbone interact. energy: -0.013 local terms energy: -159.928573 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -30.762 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -51.065 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: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -543.169774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.169774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.376831 (E_RNA) where: Base-Base interactions energy: -400.736 where: short stacking energy: -154.504 Base-Backbone interact. energy: 0.868 local terms energy: -143.508349 where: bonds (distance) C4'-P energy: -18.783 bonds (distance) P-C4' energy: -31.118 flat angles C4'-P-C4' energy: -32.565 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -41.384 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: 2 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -516.429618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.429618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.027908 (E_RNA) where: Base-Base interactions energy: -383.582 where: short stacking energy: -141.043 Base-Backbone interact. energy: 2.242 local terms energy: -135.687914 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -29.383 flat angles C4'-P-C4' energy: -29.017 flat angles P-C4'-P energy: -18.661 tors. eta vs tors. theta energy: -38.071 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -502.765825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.765825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.793368 (E_RNA) where: Base-Base interactions energy: -371.366 where: short stacking energy: -141.718 Base-Backbone interact. energy: 1.988 local terms energy: -134.415414 where: bonds (distance) C4'-P energy: -25.640 bonds (distance) P-C4' energy: -21.227 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -20.546 tors. eta vs tors. theta energy: -37.532 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -503.628857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.628857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.024618 (E_RNA) where: Base-Base interactions energy: -377.537 where: short stacking energy: -136.961 Base-Backbone interact. energy: 1.370 local terms energy: -128.954373 where: bonds (distance) C4'-P energy: -18.035 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -30.958 flat angles P-C4'-P energy: -18.234 tors. eta vs tors. theta energy: -38.013 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.097 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -483.832178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.832178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.625655 (E_RNA) where: Base-Base interactions energy: -374.240 where: short stacking energy: -138.149 Base-Backbone interact. energy: 4.406 local terms energy: -115.243174 where: bonds (distance) C4'-P energy: -15.048 bonds (distance) P-C4' energy: -16.503 flat angles C4'-P-C4' energy: -28.560 flat angles P-C4'-P energy: -17.474 tors. eta vs tors. theta energy: -37.658 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -489.315437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.315437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.041205 (E_RNA) where: Base-Base interactions energy: -378.182 where: short stacking energy: -135.558 Base-Backbone interact. energy: -0.253 local terms energy: -111.716574 where: bonds (distance) C4'-P energy: -19.537 bonds (distance) P-C4' energy: -18.791 flat angles C4'-P-C4' energy: -23.203 flat angles P-C4'-P energy: -12.298 tors. eta vs tors. theta energy: -37.889 Dist. restrs. and SS energy: 0.726 (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: 278 Temperature: 0.900000 Total energy: -595.681443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.681443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.910189 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -166.648 Base-Backbone interact. energy: -0.001 local terms energy: -165.986564 where: bonds (distance) C4'-P energy: -23.410 bonds (distance) P-C4' energy: -31.142 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -26.251 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -588.642380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.642380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.854973 (E_RNA) where: Base-Base interactions energy: -432.170 where: short stacking energy: -163.688 Base-Backbone interact. energy: -0.176 local terms energy: -156.508633 where: bonds (distance) C4'-P energy: -20.348 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -35.748 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -49.942 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: 8 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -580.347121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.347121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.641065 (E_RNA) where: Base-Base interactions energy: -416.029 where: short stacking energy: -160.917 Base-Backbone interact. energy: -0.156 local terms energy: -165.559686 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -30.160 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -24.219 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -585.371006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.371006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.685233 (E_RNA) where: Base-Base interactions energy: -419.988 where: short stacking energy: -160.446 Base-Backbone interact. energy: -0.002 local terms energy: -165.695428 where: bonds (distance) C4'-P energy: -27.883 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -33.314 flat angles P-C4'-P energy: -23.026 tors. eta vs tors. theta energy: -50.089 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -535.768807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.768807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.461160 (E_RNA) where: Base-Base interactions energy: -400.057 where: short stacking energy: -154.523 Base-Backbone interact. energy: 4.323 local terms energy: -140.727177 where: bonds (distance) C4'-P energy: -24.910 bonds (distance) P-C4' energy: -24.220 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -40.588 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: 2 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -528.512354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.512354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.422567 (E_RNA) where: Base-Base interactions energy: -381.791 where: short stacking energy: -143.999 Base-Backbone interact. energy: 1.652 local terms energy: -149.283985 where: bonds (distance) C4'-P energy: -29.882 bonds (distance) P-C4' energy: -27.054 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -20.419 tors. eta vs tors. theta energy: -41.883 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -509.885554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.885554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.402202 (E_RNA) where: Base-Base interactions energy: -373.579 where: short stacking energy: -128.694 Base-Backbone interact. energy: -0.252 local terms energy: -137.809472 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -25.078 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -39.909 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -504.488288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.488288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.138394 (E_RNA) where: Base-Base interactions energy: -364.451 where: short stacking energy: -135.495 Base-Backbone interact. energy: -0.216 local terms energy: -141.470647 where: bonds (distance) C4'-P energy: -24.526 bonds (distance) P-C4' energy: -28.876 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -18.578 tors. eta vs tors. theta energy: -40.407 Dist. restrs. and SS energy: 1.650 (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: 3 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -487.430261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.430261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.742872 (E_RNA) where: Base-Base interactions energy: -366.826 where: short stacking energy: -138.092 Base-Backbone interact. energy: -0.020 local terms energy: -121.897154 where: bonds (distance) C4'-P energy: -14.377 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -17.585 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -472.709771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.709771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.364796 (E_RNA) where: Base-Base interactions energy: -355.116 where: short stacking energy: -133.661 Base-Backbone interact. energy: 2.476 local terms energy: -121.725020 where: bonds (distance) C4'-P energy: -15.618 bonds (distance) P-C4' energy: -20.067 flat angles C4'-P-C4' energy: -25.648 flat angles P-C4'-P energy: -22.124 tors. eta vs tors. theta energy: -38.267 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -600.674728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.674728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.798189 (E_RNA) where: Base-Base interactions energy: -434.643 where: short stacking energy: -168.468 Base-Backbone interact. energy: -0.003 local terms energy: -166.728896 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -25.706 flat angles C4'-P-C4' energy: -33.005 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -50.998 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -601.695506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.695506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.918986 (E_RNA) where: Base-Base interactions energy: -437.225 where: short stacking energy: -166.758 Base-Backbone interact. energy: -0.003 local terms energy: -164.690630 where: bonds (distance) C4'-P energy: -27.729 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -21.516 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -576.569563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.569563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579267 (E_RNA) where: Base-Base interactions energy: -429.184 where: short stacking energy: -163.374 Base-Backbone interact. energy: -0.002 local terms energy: -147.393370 where: bonds (distance) C4'-P energy: -24.863 bonds (distance) P-C4' energy: -23.790 flat angles C4'-P-C4' energy: -27.573 flat angles P-C4'-P energy: -23.165 tors. eta vs tors. theta energy: -48.003 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -577.808154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.808154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.092173 (E_RNA) where: Base-Base interactions energy: -415.751 where: short stacking energy: -161.466 Base-Backbone interact. energy: -0.010 local terms energy: -162.331712 where: bonds (distance) C4'-P energy: -23.133 bonds (distance) P-C4' energy: -32.368 flat angles C4'-P-C4' energy: -31.655 flat angles P-C4'-P energy: -27.081 tors. eta vs tors. theta energy: -48.095 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: 9 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -537.931736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.931736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.017615 (E_RNA) where: Base-Base interactions energy: -399.200 where: short stacking energy: -144.712 Base-Backbone interact. energy: 0.540 local terms energy: -139.357044 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -24.039 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -21.431 tors. eta vs tors. theta energy: -42.999 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: 279 Temperature: 1.150000 Total energy: -523.403463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.403463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.204948 (E_RNA) where: Base-Base interactions energy: -374.608 where: short stacking energy: -143.832 Base-Backbone interact. energy: -0.886 local terms energy: -149.710410 where: bonds (distance) C4'-P energy: -25.935 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -29.115 flat angles P-C4'-P energy: -23.888 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -530.195724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.195724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.523944 (E_RNA) where: Base-Base interactions energy: -394.810 where: short stacking energy: -144.735 Base-Backbone interact. energy: 0.070 local terms energy: -135.784186 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -27.008 flat angles P-C4'-P energy: -16.819 tors. eta vs tors. theta energy: -38.767 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: 5 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -505.576668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.576668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.422020 (E_RNA) where: Base-Base interactions energy: -384.308 where: short stacking energy: -140.871 Base-Backbone interact. energy: -0.178 local terms energy: -124.936016 where: bonds (distance) C4'-P energy: -19.322 bonds (distance) P-C4' energy: -21.434 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -16.567 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 3.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -491.986670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.986670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.497336 (E_RNA) where: Base-Base interactions energy: -371.199 where: short stacking energy: -138.759 Base-Backbone interact. energy: 3.887 local terms energy: -126.185070 where: bonds (distance) C4'-P energy: -24.058 bonds (distance) P-C4' energy: -23.493 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -17.276 tors. eta vs tors. theta energy: -36.053 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: 10, replica: 10 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -465.348798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.348798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.089290 (E_RNA) where: Base-Base interactions energy: -349.812 where: short stacking energy: -123.391 Base-Backbone interact. energy: -0.955 local terms energy: -117.039246 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -12.819 tors. eta vs tors. theta energy: -37.402 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.716 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -598.867183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.867183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.267079 (E_RNA) where: Base-Base interactions energy: -435.171 where: short stacking energy: -170.762 Base-Backbone interact. energy: -0.262 local terms energy: -164.062775 where: bonds (distance) C4'-P energy: -31.733 bonds (distance) P-C4' energy: -25.393 flat angles C4'-P-C4' energy: -33.224 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -51.791 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -585.684704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.684704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.846243 (E_RNA) where: Base-Base interactions energy: -435.217 where: short stacking energy: -167.471 Base-Backbone interact. energy: -0.005 local terms energy: -153.167416 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -26.289 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -21.722 tors. eta vs tors. theta energy: -47.191 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.544 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -582.780437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.780437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.526139 (E_RNA) where: Base-Base interactions energy: -419.468 where: short stacking energy: -163.928 Base-Backbone interact. energy: -0.127 local terms energy: -163.930517 where: bonds (distance) C4'-P energy: -29.944 bonds (distance) P-C4' energy: -26.204 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -25.766 tors. eta vs tors. theta energy: -49.505 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: 4, replica: 8 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -581.690292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.938938 (E_RNA) where: Base-Base interactions energy: -428.505 where: short stacking energy: -164.133 Base-Backbone interact. energy: -0.001 local terms energy: -153.432728 where: bonds (distance) C4'-P energy: -26.905 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -17.923 tors. eta vs tors. theta energy: -50.441 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: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -541.486100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.486100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.147163 (E_RNA) where: Base-Base interactions energy: -401.916 where: short stacking energy: -152.748 Base-Backbone interact. energy: 0.860 local terms energy: -141.090954 where: bonds (distance) C4'-P energy: -28.610 bonds (distance) P-C4' energy: -22.889 flat angles C4'-P-C4' energy: -28.272 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -41.322 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -525.293856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.293856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.544566 (E_RNA) where: Base-Base interactions energy: -383.822 where: short stacking energy: -143.892 Base-Backbone interact. energy: -0.469 local terms energy: -145.345245 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -28.516 flat angles C4'-P-C4' energy: -27.754 flat angles P-C4'-P energy: -23.533 tors. eta vs tors. theta energy: -37.864 Dist. restrs. and SS energy: 3.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -503.201103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.201103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.274390 (E_RNA) where: Base-Base interactions energy: -366.077 where: short stacking energy: -143.574 Base-Backbone interact. energy: 1.593 local terms energy: -139.791216 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -25.524 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -22.251 tors. eta vs tors. theta energy: -39.393 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -517.296863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.296863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.743073 (E_RNA) where: Base-Base interactions energy: -390.639 where: short stacking energy: -145.432 Base-Backbone interact. energy: -0.675 local terms energy: -126.429538 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -38.593 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -479.060470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.060470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.284866 (E_RNA) where: Base-Base interactions energy: -348.526 where: short stacking energy: -126.114 Base-Backbone interact. energy: 0.392 local terms energy: -133.487244 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -27.672 flat angles P-C4'-P energy: -16.287 tors. eta vs tors. theta energy: -37.273 Dist. restrs. and SS energy: 2.224 (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: 10 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -432.620404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.620404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.708816 (E_RNA) where: Base-Base interactions energy: -332.095 where: short stacking energy: -125.084 Base-Backbone interact. energy: -0.386 local terms energy: -112.327142 where: bonds (distance) C4'-P energy: -28.480 bonds (distance) P-C4' energy: -10.917 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -15.771 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 10.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.100 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -596.685247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.685247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.955819 (E_RNA) where: Base-Base interactions energy: -425.582 where: short stacking energy: -163.620 Base-Backbone interact. energy: -0.575 local terms energy: -170.798978 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -33.145 flat angles P-C4'-P energy: -26.296 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -592.299873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.299873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.404963 (E_RNA) where: Base-Base interactions energy: -425.787 where: short stacking energy: -168.224 Base-Backbone interact. energy: -0.007 local terms energy: -166.610856 where: bonds (distance) C4'-P energy: -24.828 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -34.628 flat angles P-C4'-P energy: -25.352 tors. eta vs tors. theta energy: -50.200 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: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -582.768746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.768746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.238987 (E_RNA) where: Base-Base interactions energy: -426.291 where: short stacking energy: -162.751 Base-Backbone interact. energy: 0.080 local terms energy: -157.596262 where: bonds (distance) C4'-P energy: -23.129 bonds (distance) P-C4' energy: -20.116 flat angles C4'-P-C4' energy: -34.755 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.568 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -556.839127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.839127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.328983 (E_RNA) where: Base-Base interactions energy: -415.488 where: short stacking energy: -152.989 Base-Backbone interact. energy: 7.247 local terms energy: -149.087121 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -27.621 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -42.706 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -565.365356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.365356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.733160 (E_RNA) where: Base-Base interactions energy: -418.457 where: short stacking energy: -163.512 Base-Backbone interact. energy: -0.001 local terms energy: -147.275330 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.287 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: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -516.912996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.912996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.866301 (E_RNA) where: Base-Base interactions energy: -385.053 where: short stacking energy: -146.970 Base-Backbone interact. energy: -0.501 local terms energy: -132.312732 where: bonds (distance) C4'-P energy: -22.447 bonds (distance) P-C4' energy: -21.242 flat angles C4'-P-C4' energy: -28.673 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -37.565 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -510.288866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.288866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.830898 (E_RNA) where: Base-Base interactions energy: -379.419 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.553 local terms energy: -134.097034 where: bonds (distance) C4'-P energy: -20.257 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -35.926 Dist. restrs. and SS energy: 3.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -491.985770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.985770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.575285 (E_RNA) where: Base-Base interactions energy: -355.497 where: short stacking energy: -129.665 Base-Backbone interact. energy: -0.735 local terms energy: -137.343054 where: bonds (distance) C4'-P energy: -27.145 bonds (distance) P-C4' energy: -22.947 flat angles C4'-P-C4' energy: -30.721 flat angles P-C4'-P energy: -20.800 tors. eta vs tors. theta energy: -35.730 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -501.972522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.972522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.832589 (E_RNA) where: Base-Base interactions energy: -374.327 where: short stacking energy: -148.236 Base-Backbone interact. energy: -0.556 local terms energy: -128.950235 where: bonds (distance) C4'-P energy: -22.675 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -27.935 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 1.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -479.844506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.844506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.172230 (E_RNA) where: Base-Base interactions energy: -358.811 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.044 local terms energy: -122.529928 where: bonds (distance) C4'-P energy: -20.489 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -26.198 flat angles P-C4'-P energy: -16.645 tors. eta vs tors. theta energy: -37.914 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -594.441715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.441715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.614230 (E_RNA) where: Base-Base interactions energy: -429.117 where: short stacking energy: -170.017 Base-Backbone interact. energy: -0.007 local terms energy: -165.490279 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.383 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -585.055208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.055208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.518354 (E_RNA) where: Base-Base interactions energy: -431.788 where: short stacking energy: -170.067 Base-Backbone interact. energy: -0.163 local terms energy: -153.566740 where: bonds (distance) C4'-P energy: -26.392 bonds (distance) P-C4' energy: -32.666 flat angles C4'-P-C4' energy: -26.050 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -45.994 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -581.668598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.668598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.350121 (E_RNA) where: Base-Base interactions energy: -426.740 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.003 local terms energy: -156.146579 where: bonds (distance) C4'-P energy: -23.164 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -32.197 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -556.544148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.544148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.155632 (E_RNA) where: Base-Base interactions energy: -419.349 where: short stacking energy: -153.570 Base-Backbone interact. energy: 1.856 local terms energy: -139.662375 where: bonds (distance) C4'-P energy: -26.115 bonds (distance) P-C4' energy: -26.742 flat angles C4'-P-C4' energy: -23.098 flat angles P-C4'-P energy: -19.709 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -524.762734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.762734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.851556 (E_RNA) where: Base-Base interactions energy: -386.735 where: short stacking energy: -143.947 Base-Backbone interact. energy: 1.455 local terms energy: -141.571142 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -35.649 Dist. restrs. and SS energy: 2.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -553.887166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.887166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.284666 (E_RNA) where: Base-Base interactions energy: -399.276 where: short stacking energy: -154.297 Base-Backbone interact. energy: -0.001 local terms energy: -155.007893 where: bonds (distance) C4'-P energy: -25.749 bonds (distance) P-C4' energy: -28.407 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.336 tors. eta vs tors. theta energy: -45.833 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: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -512.394469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.394469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.734439 (E_RNA) where: Base-Base interactions energy: -384.064 where: short stacking energy: -141.573 Base-Backbone interact. energy: 2.832 local terms energy: -132.502320 where: bonds (distance) C4'-P energy: -22.375 bonds (distance) P-C4' energy: -23.508 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -20.164 tors. eta vs tors. theta energy: -39.546 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: 8, replica: 3 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -499.099947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.099947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.366234 (E_RNA) where: Base-Base interactions energy: -375.370 where: short stacking energy: -137.160 Base-Backbone interact. energy: -0.266 local terms energy: -125.730261 where: bonds (distance) C4'-P energy: -20.158 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -26.020 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -38.220 Dist. restrs. and SS energy: 2.266 (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: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -508.675546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.675546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.473588 (E_RNA) where: Base-Base interactions energy: -385.471 where: short stacking energy: -148.184 Base-Backbone interact. energy: 2.294 local terms energy: -126.655901 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -14.751 flat angles C4'-P-C4' energy: -24.677 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -39.950 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -505.597293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.597293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.150411 (E_RNA) where: Base-Base interactions energy: -371.978 where: short stacking energy: -132.750 Base-Backbone interact. energy: 1.766 local terms energy: -136.938521 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -30.131 flat angles C4'-P-C4' energy: -27.753 flat angles P-C4'-P energy: -19.446 tors. eta vs tors. theta energy: -37.689 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -591.779767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.779767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.659926 (E_RNA) where: Base-Base interactions energy: -430.460 where: short stacking energy: -171.498 Base-Backbone interact. energy: -0.001 local terms energy: -162.199744 where: bonds (distance) C4'-P energy: -25.390 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -32.364 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -52.169 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: 2, replica: 1 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -589.550798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.550798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.939629 (E_RNA) where: Base-Base interactions energy: -426.094 where: short stacking energy: -163.451 Base-Backbone interact. energy: -0.003 local terms energy: -164.945102 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -50.156 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -576.724163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.724163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.948632 (E_RNA) where: Base-Base interactions energy: -426.434 where: short stacking energy: -164.214 Base-Backbone interact. energy: -0.001 local terms energy: -150.513287 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -21.002 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -50.903 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: 9 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -558.474213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.474213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.731697 (E_RNA) where: Base-Base interactions energy: -422.619 where: short stacking energy: -149.506 Base-Backbone interact. energy: -0.324 local terms energy: -136.789007 where: bonds (distance) C4'-P energy: -17.188 bonds (distance) P-C4' energy: -28.488 flat angles C4'-P-C4' energy: -32.949 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -40.802 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -522.610361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.610361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.288853 (E_RNA) where: Base-Base interactions energy: -384.671 where: short stacking energy: -137.429 Base-Backbone interact. energy: -0.106 local terms energy: -138.511945 where: bonds (distance) C4'-P energy: -27.563 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -17.034 tors. eta vs tors. theta energy: -41.122 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -556.678907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.678907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.516311 (E_RNA) where: Base-Base interactions energy: -413.853 where: short stacking energy: -158.537 Base-Backbone interact. energy: -0.003 local terms energy: -143.660809 where: bonds (distance) C4'-P energy: -18.244 bonds (distance) P-C4' energy: -23.873 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -22.550 tors. eta vs tors. theta energy: -48.084 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -503.984158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.984158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.377279 (E_RNA) where: Base-Base interactions energy: -385.374 where: short stacking energy: -138.356 Base-Backbone interact. energy: 1.157 local terms energy: -124.908815 where: bonds (distance) C4'-P energy: -17.605 bonds (distance) P-C4' energy: -24.973 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -34.196 Dist. restrs. and SS energy: 3.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.748 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -522.156900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.156900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.214641 (E_RNA) where: Base-Base interactions energy: -383.079 where: short stacking energy: -137.620 Base-Backbone interact. energy: -0.210 local terms energy: -140.056210 where: bonds (distance) C4'-P energy: -20.837 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -40.998 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -498.440011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.440011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.363641 (E_RNA) where: Base-Base interactions energy: -369.626 where: short stacking energy: -139.039 Base-Backbone interact. energy: -0.502 local terms energy: -131.055729 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -22.112 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -17.924 tors. eta vs tors. theta energy: -39.540 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.821 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -506.380126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.380126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.021609 (E_RNA) where: Base-Base interactions energy: -382.967 where: short stacking energy: -137.538 Base-Backbone interact. energy: 0.210 local terms energy: -126.081802 where: bonds (distance) C4'-P energy: -21.815 bonds (distance) P-C4' energy: -22.934 flat angles C4'-P-C4' energy: -27.151 flat angles P-C4'-P energy: -13.697 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.816 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -599.103716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.103716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.251717 (E_RNA) where: Base-Base interactions energy: -435.471 where: short stacking energy: -166.220 Base-Backbone interact. energy: -0.000 local terms energy: -163.950686 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -21.185 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -27.252 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -596.686003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.686003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.970571 (E_RNA) where: Base-Base interactions energy: -430.721 where: short stacking energy: -172.755 Base-Backbone interact. energy: -0.042 local terms energy: -166.207553 where: bonds (distance) C4'-P energy: -22.239 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -33.766 flat angles P-C4'-P energy: -26.813 tors. eta vs tors. theta energy: -51.036 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -584.423280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.423280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.664321 (E_RNA) where: Base-Base interactions energy: -429.788 where: short stacking energy: -165.612 Base-Backbone interact. energy: -0.001 local terms energy: -154.876014 where: bonds (distance) C4'-P energy: -20.143 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -33.574 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -50.216 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: 284 Temperature: 1.050000 Total energy: -548.141371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.141371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.280565 (E_RNA) where: Base-Base interactions energy: -402.529 where: short stacking energy: -142.537 Base-Backbone interact. energy: -0.014 local terms energy: -146.737626 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -25.530 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -41.429 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -568.333234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.333234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.918529 (E_RNA) where: Base-Base interactions energy: -413.864 where: short stacking energy: -161.617 Base-Backbone interact. energy: -0.000 local terms energy: -155.054470 where: bonds (distance) C4'-P energy: -27.427 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -28.580 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -510.856898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.856898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.506595 (E_RNA) where: Base-Base interactions energy: -367.743 where: short stacking energy: -132.708 Base-Backbone interact. energy: 0.677 local terms energy: -144.439857 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -29.398 flat angles C4'-P-C4' energy: -31.010 flat angles P-C4'-P energy: -21.890 tors. eta vs tors. theta energy: -37.156 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -526.059907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.059907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.754831 (E_RNA) where: Base-Base interactions energy: -389.177 where: short stacking energy: -142.339 Base-Backbone interact. energy: 0.160 local terms energy: -139.254470 where: bonds (distance) C4'-P energy: -22.659 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -15.257 tors. eta vs tors. theta energy: -42.009 Dist. restrs. and SS energy: 0.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.516 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -519.556414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.556414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.612683 (E_RNA) where: Base-Base interactions energy: -380.978 where: short stacking energy: -137.373 Base-Backbone interact. energy: 0.300 local terms energy: -141.062745 where: bonds (distance) C4'-P energy: -21.398 bonds (distance) P-C4' energy: -30.489 flat angles C4'-P-C4' energy: -32.361 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -38.007 Dist. restrs. and SS energy: 2.056 (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: 10 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -501.784954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.784954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.218976 (E_RNA) where: Base-Base interactions energy: -383.348 where: short stacking energy: -145.175 Base-Backbone interact. energy: 1.179 local terms energy: -121.050290 where: bonds (distance) C4'-P energy: -11.628 bonds (distance) P-C4' energy: -28.880 flat angles C4'-P-C4' energy: -26.031 flat angles P-C4'-P energy: -15.566 tors. eta vs tors. theta energy: -38.945 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -491.185068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.185068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.114120 (E_RNA) where: Base-Base interactions energy: -363.348 where: short stacking energy: -131.909 Base-Backbone interact. energy: -0.334 local terms energy: -130.432379 where: bonds (distance) C4'-P energy: -26.002 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -25.909 flat angles P-C4'-P energy: -15.845 tors. eta vs tors. theta energy: -39.055 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -598.665655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.665655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.889459 (E_RNA) where: Base-Base interactions energy: -429.401 where: short stacking energy: -162.682 Base-Backbone interact. energy: -0.001 local terms energy: -169.850433 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -30.125 flat angles C4'-P-C4' energy: -32.393 flat angles P-C4'-P energy: -27.277 tors. eta vs tors. theta energy: -50.496 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.363 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -580.472630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.472630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.817421 (E_RNA) where: Base-Base interactions energy: -424.567 where: short stacking energy: -162.633 Base-Backbone interact. energy: -0.009 local terms energy: -156.241310 where: bonds (distance) C4'-P energy: -24.089 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -47.355 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -583.953713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.953713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.172109 (E_RNA) where: Base-Base interactions energy: -434.053 where: short stacking energy: -164.731 Base-Backbone interact. energy: -0.003 local terms energy: -150.543970 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -21.805 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -580.493086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.493086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.534128 (E_RNA) where: Base-Base interactions energy: -425.098 where: short stacking energy: -159.577 Base-Backbone interact. energy: -0.010 local terms energy: -155.426203 where: bonds (distance) C4'-P energy: -25.540 bonds (distance) P-C4' energy: -21.006 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -26.915 tors. eta vs tors. theta energy: -50.501 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -544.952256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.952256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.087378 (E_RNA) where: Base-Base interactions energy: -397.014 where: short stacking energy: -141.984 Base-Backbone interact. energy: -0.059 local terms energy: -148.056983 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -27.986 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.042 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -526.610152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.610152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.071568 (E_RNA) where: Base-Base interactions energy: -395.995 where: short stacking energy: -149.269 Base-Backbone interact. energy: -0.218 local terms energy: -136.236441 where: bonds (distance) C4'-P energy: -20.699 bonds (distance) P-C4' energy: -20.713 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -43.510 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.378 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -506.378959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.378959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.612791 (E_RNA) where: Base-Base interactions energy: -367.181 where: short stacking energy: -139.498 Base-Backbone interact. energy: 0.327 local terms energy: -141.758220 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -20.742 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 2.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -498.112649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.112649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.005577 (E_RNA) where: Base-Base interactions energy: -360.779 where: short stacking energy: -137.298 Base-Backbone interact. energy: -0.224 local terms energy: -139.401525 where: bonds (distance) C4'-P energy: -26.165 bonds (distance) P-C4' energy: -23.351 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.399 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -507.465420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.465420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.505579 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -139.709 Base-Backbone interact. energy: 0.124 local terms energy: -138.317402 where: bonds (distance) C4'-P energy: -20.828 bonds (distance) P-C4' energy: -27.959 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -18.882 tors. eta vs tors. theta energy: -39.973 Dist. restrs. and SS energy: 5.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.097 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -473.233301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.233301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.828817 (E_RNA) where: Base-Base interactions energy: -349.286 where: short stacking energy: -127.540 Base-Backbone interact. energy: -1.268 local terms energy: -130.274164 where: bonds (distance) C4'-P energy: -13.427 bonds (distance) P-C4' energy: -32.705 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -20.082 tors. eta vs tors. theta energy: -35.930 Dist. restrs. and SS energy: 7.596 (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: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -592.999835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.999835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.269782 (E_RNA) where: Base-Base interactions energy: -433.042 where: short stacking energy: -168.367 Base-Backbone interact. energy: -0.001 local terms energy: -160.405910 where: bonds (distance) C4'-P energy: -25.657 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -22.222 tors. eta vs tors. theta energy: -51.206 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -589.018013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.506797 (E_RNA) where: Base-Base interactions energy: -426.688 where: short stacking energy: -164.829 Base-Backbone interact. energy: -0.001 local terms energy: -162.817342 where: bonds (distance) C4'-P energy: -29.154 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -31.536 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.345 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -584.620846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.620846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.114147 (E_RNA) where: Base-Base interactions energy: -422.984 where: short stacking energy: -160.259 Base-Backbone interact. energy: -0.104 local terms energy: -162.026585 where: bonds (distance) C4'-P energy: -31.925 bonds (distance) P-C4' energy: -29.022 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -51.490 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -579.670621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.670621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.252210 (E_RNA) where: Base-Base interactions energy: -419.793 where: short stacking energy: -164.436 Base-Backbone interact. energy: -0.014 local terms energy: -161.445506 where: bonds (distance) C4'-P energy: -30.546 bonds (distance) P-C4' energy: -29.708 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -51.882 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -540.400102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.400102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.150227 (E_RNA) where: Base-Base interactions energy: -395.194 where: short stacking energy: -149.962 Base-Backbone interact. energy: 1.761 local terms energy: -147.718010 where: bonds (distance) C4'-P energy: -22.788 bonds (distance) P-C4' energy: -31.430 flat angles C4'-P-C4' energy: -30.794 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -40.914 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: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -540.026985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.026985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.238084 (E_RNA) where: Base-Base interactions energy: -414.126 where: short stacking energy: -146.644 Base-Backbone interact. energy: 0.936 local terms energy: -127.048409 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -18.547 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -21.098 tors. eta vs tors. theta energy: -40.228 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -503.549769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.549769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.756674 (E_RNA) where: Base-Base interactions energy: -369.749 where: short stacking energy: -135.315 Base-Backbone interact. energy: -0.157 local terms energy: -136.850859 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 3.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -498.132509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.132509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.239248 (E_RNA) where: Base-Base interactions energy: -371.823 where: short stacking energy: -134.493 Base-Backbone interact. energy: 3.029 local terms energy: -133.238421 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -41.422 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.794 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -511.160021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.160021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.051696 (E_RNA) where: Base-Base interactions energy: -390.898 where: short stacking energy: -144.781 Base-Backbone interact. energy: 0.066 local terms energy: -122.219890 where: bonds (distance) C4'-P energy: -16.887 bonds (distance) P-C4' energy: -27.300 flat angles C4'-P-C4' energy: -28.326 flat angles P-C4'-P energy: -12.704 tors. eta vs tors. theta energy: -37.003 Dist. restrs. and SS energy: 1.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -489.260421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.260421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.791134 (E_RNA) where: Base-Base interactions energy: -360.986 where: short stacking energy: -130.455 Base-Backbone interact. energy: 1.950 local terms energy: -131.755297 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -17.825 tors. eta vs tors. theta energy: -38.142 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -606.439832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.439832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.690322 (E_RNA) where: Base-Base interactions energy: -433.592 where: short stacking energy: -166.553 Base-Backbone interact. energy: -0.001 local terms energy: -173.097621 where: bonds (distance) C4'-P energy: -26.838 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -27.136 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -586.453589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.453589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.608741 (E_RNA) where: Base-Base interactions energy: -423.873 where: short stacking energy: -160.270 Base-Backbone interact. energy: -0.001 local terms energy: -162.735281 where: bonds (distance) C4'-P energy: -27.955 bonds (distance) P-C4' energy: -26.568 flat angles C4'-P-C4' energy: -31.745 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -576.075626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.075626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.433335 (E_RNA) where: Base-Base interactions energy: -424.356 where: short stacking energy: -165.259 Base-Backbone interact. energy: -0.001 local terms energy: -152.076727 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -22.295 flat angles C4'-P-C4' energy: -29.238 flat angles P-C4'-P energy: -26.375 tors. eta vs tors. theta energy: -50.211 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: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -574.929580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.929580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.620327 (E_RNA) where: Base-Base interactions energy: -425.873 where: short stacking energy: -162.775 Base-Backbone interact. energy: -0.014 local terms energy: -149.733966 where: bonds (distance) C4'-P energy: -17.521 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -32.149 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -47.745 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: 5, replica: 2 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -545.211308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.211308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.502999 (E_RNA) where: Base-Base interactions energy: -394.709 where: short stacking energy: -147.566 Base-Backbone interact. energy: -0.330 local terms energy: -151.004568 where: bonds (distance) C4'-P energy: -29.033 bonds (distance) P-C4' energy: -25.821 flat angles C4'-P-C4' energy: -32.268 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -43.568 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -510.248433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.248433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.553965 (E_RNA) where: Base-Base interactions energy: -364.821 where: short stacking energy: -138.829 Base-Backbone interact. energy: -0.426 local terms energy: -146.307112 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -28.763 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -20.875 tors. eta vs tors. theta energy: -38.612 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -521.552368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.552368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.331279 (E_RNA) where: Base-Base interactions energy: -374.558 where: short stacking energy: -143.905 Base-Backbone interact. energy: 0.715 local terms energy: -148.488449 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -43.181 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -502.153466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.153466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.081353 (E_RNA) where: Base-Base interactions energy: -381.127 where: short stacking energy: -139.306 Base-Backbone interact. energy: 1.609 local terms energy: -123.563861 where: bonds (distance) C4'-P energy: -19.800 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -34.770 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: 9, replica: 10 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -494.641268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.641268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.366515 (E_RNA) where: Base-Base interactions energy: -362.402 where: short stacking energy: -133.307 Base-Backbone interact. energy: -0.126 local terms energy: -136.184900 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -19.822 flat angles C4'-P-C4' energy: -28.934 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -40.359 Dist. restrs. and SS energy: 3.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.346 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -473.677204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.677204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.621670 (E_RNA) where: Base-Base interactions energy: -342.313 where: short stacking energy: -124.376 Base-Backbone interact. energy: 1.794 local terms energy: -138.103148 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -31.729 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -33.612 Dist. restrs. and SS energy: 4.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -598.982537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.982537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.123613 (E_RNA) where: Base-Base interactions energy: -435.355 where: short stacking energy: -168.398 Base-Backbone interact. energy: -0.001 local terms energy: -163.767250 where: bonds (distance) C4'-P energy: -33.280 bonds (distance) P-C4' energy: -21.404 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -592.255661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.255661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.427123 (E_RNA) where: Base-Base interactions energy: -436.240 where: short stacking energy: -169.804 Base-Backbone interact. energy: -0.004 local terms energy: -156.183493 where: bonds (distance) C4'-P energy: -20.265 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -51.498 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: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -579.989117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.989117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.320184 (E_RNA) where: Base-Base interactions energy: -426.886 where: short stacking energy: -162.662 Base-Backbone interact. energy: -0.003 local terms energy: -153.430956 where: bonds (distance) C4'-P energy: -27.073 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -49.365 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: 288 Temperature: 1.050000 Total energy: -574.571518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.571518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.953224 (E_RNA) where: Base-Base interactions energy: -422.268 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.043 local terms energy: -152.642459 where: bonds (distance) C4'-P energy: -29.203 bonds (distance) P-C4' energy: -22.628 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -48.015 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: 2 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -534.388005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.388005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.171115 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -139.023 Base-Backbone interact. energy: -0.081 local terms energy: -148.143894 where: bonds (distance) C4'-P energy: -26.489 bonds (distance) P-C4' energy: -29.174 flat angles C4'-P-C4' energy: -31.985 flat angles P-C4'-P energy: -19.417 tors. eta vs tors. theta energy: -41.079 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.545 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -503.975655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.975655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.839216 (E_RNA) where: Base-Base interactions energy: -362.455 where: short stacking energy: -133.857 Base-Backbone interact. energy: 3.469 local terms energy: -146.853763 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -30.883 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -38.859 Dist. restrs. and SS energy: 1.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -524.478089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.478089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.775603 (E_RNA) where: Base-Base interactions energy: -396.327 where: short stacking energy: -142.871 Base-Backbone interact. energy: 2.069 local terms energy: -130.517632 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -23.131 flat angles C4'-P-C4' energy: -28.709 flat angles P-C4'-P energy: -15.528 tors. eta vs tors. theta energy: -40.613 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: 288 Temperature: 1.250000 Total energy: -515.982877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.982877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.457181 (E_RNA) where: Base-Base interactions energy: -388.820 where: short stacking energy: -140.934 Base-Backbone interact. energy: -0.134 local terms energy: -133.578676 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -28.732 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -36.562 Dist. restrs. and SS energy: 4.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.076 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -497.777970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.777970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.958886 (E_RNA) where: Base-Base interactions energy: -366.591 where: short stacking energy: -135.046 Base-Backbone interact. energy: -0.059 local terms energy: -133.575869 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -31.065 flat angles C4'-P-C4' energy: -20.912 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -38.693 Dist. restrs. and SS energy: 2.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -460.654597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.654597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.213741 (E_RNA) where: Base-Base interactions energy: -335.632 where: short stacking energy: -130.874 Base-Backbone interact. energy: -0.541 local terms energy: -131.040180 where: bonds (distance) C4'-P energy: -20.763 bonds (distance) P-C4' energy: -24.366 flat angles C4'-P-C4' energy: -29.984 flat angles P-C4'-P energy: -19.183 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 6.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -598.175454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.175454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.565661 (E_RNA) where: Base-Base interactions energy: -425.523 where: short stacking energy: -163.289 Base-Backbone interact. energy: -0.239 local terms energy: -172.803433 where: bonds (distance) C4'-P energy: -27.279 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -27.672 tors. eta vs tors. theta energy: -50.417 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -593.652523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.652523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.984233 (E_RNA) where: Base-Base interactions energy: -430.236 where: short stacking energy: -166.319 Base-Backbone interact. energy: -0.001 local terms energy: -163.746996 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -29.413 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -50.911 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -586.752809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.752809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.142155 (E_RNA) where: Base-Base interactions energy: -425.578 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.001 local terms energy: -161.562561 where: bonds (distance) C4'-P energy: -28.590 bonds (distance) P-C4' energy: -30.647 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -50.512 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: 4 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -578.968625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.968625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.690959 (E_RNA) where: Base-Base interactions energy: -416.297 where: short stacking energy: -157.775 Base-Backbone interact. energy: -0.083 local terms energy: -163.310781 where: bonds (distance) C4'-P energy: -29.343 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -50.710 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: 5, replica: 2 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -542.602872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.602872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.955219 (E_RNA) where: Base-Base interactions energy: -402.837 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.124 local terms energy: -141.577697 where: bonds (distance) C4'-P energy: -26.121 bonds (distance) P-C4' energy: -21.921 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -18.579 tors. eta vs tors. theta energy: -42.124 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -535.503409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.503409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.976380 (E_RNA) where: Base-Base interactions energy: -394.871 where: short stacking energy: -137.078 Base-Backbone interact. energy: 2.174 local terms energy: -143.279696 where: bonds (distance) C4'-P energy: -25.173 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -26.376 flat angles P-C4'-P energy: -25.558 tors. eta vs tors. theta energy: -39.477 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: 5 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -506.425851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.425851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.068318 (E_RNA) where: Base-Base interactions energy: -381.926 where: short stacking energy: -135.403 Base-Backbone interact. energy: -0.042 local terms energy: -126.100335 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -21.156 flat angles C4'-P-C4' energy: -27.221 flat angles P-C4'-P energy: -21.845 tors. eta vs tors. theta energy: -37.671 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -521.716677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.716677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.875546 (E_RNA) where: Base-Base interactions energy: -382.437 where: short stacking energy: -143.572 Base-Backbone interact. energy: -1.476 local terms energy: -139.647669 where: bonds (distance) C4'-P energy: -22.673 bonds (distance) P-C4' energy: -25.367 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -515.948673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.948673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.906331 (E_RNA) where: Base-Base interactions energy: -391.871 where: short stacking energy: -144.981 Base-Backbone interact. energy: 0.922 local terms energy: -127.263938 where: bonds (distance) C4'-P energy: -19.064 bonds (distance) P-C4' energy: -20.864 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -19.979 tors. eta vs tors. theta energy: -41.009 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.307 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -472.669653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.669653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.675975 (E_RNA) where: Base-Base interactions energy: -354.047 where: short stacking energy: -136.944 Base-Backbone interact. energy: 0.127 local terms energy: -122.755980 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -35.891 Dist. restrs. and SS energy: 4.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -601.443955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.443955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.636731 (E_RNA) where: Base-Base interactions energy: -443.387 where: short stacking energy: -173.863 Base-Backbone interact. energy: -0.001 local terms energy: -158.248716 where: bonds (distance) C4'-P energy: -26.471 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -31.968 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -48.693 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -595.581463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.581463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.913038 (E_RNA) where: Base-Base interactions energy: -431.457 where: short stacking energy: -166.568 Base-Backbone interact. energy: -0.289 local terms energy: -164.166248 where: bonds (distance) C4'-P energy: -25.362 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -27.888 tors. eta vs tors. theta energy: -50.905 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -595.167937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.167937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.265492 (E_RNA) where: Base-Base interactions energy: -428.984 where: short stacking energy: -167.715 Base-Backbone interact. energy: -0.000 local terms energy: -166.281232 where: bonds (distance) C4'-P energy: -26.841 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -51.890 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -588.002285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.002285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.514899 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -166.232 Base-Backbone interact. energy: -0.003 local terms energy: -159.046253 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -23.791 flat angles C4'-P-C4' energy: -30.264 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -541.184212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.184212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.564085 (E_RNA) where: Base-Base interactions energy: -407.336 where: short stacking energy: -154.895 Base-Backbone interact. energy: 5.512 local terms energy: -139.739775 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -24.815 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -21.624 tors. eta vs tors. theta energy: -41.478 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: 2 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -541.100676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.100676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.660024 (E_RNA) where: Base-Base interactions energy: -399.674 where: short stacking energy: -153.233 Base-Backbone interact. energy: 0.870 local terms energy: -144.422854 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -32.720 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: -41.738 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.567 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -514.078926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.078926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.787882 (E_RNA) where: Base-Base interactions energy: -371.793 where: short stacking energy: -131.546 Base-Backbone interact. energy: 0.041 local terms energy: -143.244920 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -29.550 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -39.934 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -503.433402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.433402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.574849 (E_RNA) where: Base-Base interactions energy: -373.818 where: short stacking energy: -134.239 Base-Backbone interact. energy: -0.264 local terms energy: -130.491985 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -27.698 flat angles P-C4'-P energy: -14.143 tors. eta vs tors. theta energy: -37.286 Dist. restrs. and SS energy: 1.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -518.508369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.508369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.872235 (E_RNA) where: Base-Base interactions energy: -390.455 where: short stacking energy: -146.908 Base-Backbone interact. energy: 3.433 local terms energy: -133.579341 where: bonds (distance) C4'-P energy: -19.189 bonds (distance) P-C4' energy: -24.306 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -42.241 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -473.805812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.805812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.921812 (E_RNA) where: Base-Base interactions energy: -359.040 where: short stacking energy: -130.373 Base-Backbone interact. energy: -0.452 local terms energy: -116.429134 where: bonds (distance) C4'-P energy: -18.310 bonds (distance) P-C4' energy: -15.885 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -17.105 tors. eta vs tors. theta energy: -36.131 Dist. restrs. and SS energy: 2.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -595.761780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.761780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.354669 (E_RNA) where: Base-Base interactions energy: -432.592 where: short stacking energy: -165.494 Base-Backbone interact. energy: -0.002 local terms energy: -163.760605 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.077 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -596.197697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.197697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.546944 (E_RNA) where: Base-Base interactions energy: -433.359 where: short stacking energy: -165.033 Base-Backbone interact. energy: -0.173 local terms energy: -163.015172 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -26.071 flat angles C4'-P-C4' energy: -32.241 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -49.824 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: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -589.860829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.860829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.375749 (E_RNA) where: Base-Base interactions energy: -424.177 where: short stacking energy: -165.464 Base-Backbone interact. energy: -0.000 local terms energy: -166.198790 where: bonds (distance) C4'-P energy: -28.800 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -580.024569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.024569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.486145 (E_RNA) where: Base-Base interactions energy: -423.443 where: short stacking energy: -161.174 Base-Backbone interact. energy: -0.001 local terms energy: -157.042581 where: bonds (distance) C4'-P energy: -18.671 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.730 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: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -539.273830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.273830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.240039 (E_RNA) where: Base-Base interactions energy: -401.529 where: short stacking energy: -151.339 Base-Backbone interact. energy: -1.104 local terms energy: -137.606596 where: bonds (distance) C4'-P energy: -21.891 bonds (distance) P-C4' energy: -28.932 flat angles C4'-P-C4' energy: -28.680 flat angles P-C4'-P energy: -15.658 tors. eta vs tors. theta energy: -42.445 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -535.342403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.342403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.526703 (E_RNA) where: Base-Base interactions energy: -400.101 where: short stacking energy: -151.670 Base-Backbone interact. energy: 0.103 local terms energy: -135.665968 where: bonds (distance) C4'-P energy: -29.862 bonds (distance) P-C4' energy: -17.164 flat angles C4'-P-C4' energy: -31.702 flat angles P-C4'-P energy: -14.279 tors. eta vs tors. theta energy: -42.658 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -522.618529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.618529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.473012 (E_RNA) where: Base-Base interactions energy: -389.595 where: short stacking energy: -143.658 Base-Backbone interact. energy: 0.281 local terms energy: -134.158403 where: bonds (distance) C4'-P energy: -19.575 bonds (distance) P-C4' energy: -23.478 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -22.106 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -488.289498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.289498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.881012 (E_RNA) where: Base-Base interactions energy: -362.619 where: short stacking energy: -135.440 Base-Backbone interact. energy: -0.564 local terms energy: -128.697874 where: bonds (distance) C4'-P energy: -14.965 bonds (distance) P-C4' energy: -25.251 flat angles C4'-P-C4' energy: -30.772 flat angles P-C4'-P energy: -19.933 tors. eta vs tors. theta energy: -37.777 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -531.499472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.499472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.734647 (E_RNA) where: Base-Base interactions energy: -402.457 where: short stacking energy: -151.810 Base-Backbone interact. energy: -0.065 local terms energy: -129.212783 where: bonds (distance) C4'-P energy: -17.924 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -29.393 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -42.841 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: 3 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -491.588119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.588119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.853364 (E_RNA) where: Base-Base interactions energy: -361.023 where: short stacking energy: -128.876 Base-Backbone interact. energy: -0.381 local terms energy: -132.449115 where: bonds (distance) C4'-P energy: -23.561 bonds (distance) P-C4' energy: -27.148 flat angles C4'-P-C4' energy: -27.622 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -36.339 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -598.701218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.701218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.515050 (E_RNA) where: Base-Base interactions energy: -432.876 where: short stacking energy: -169.069 Base-Backbone interact. energy: -0.002 local terms energy: -166.637361 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -27.615 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -49.878 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -588.487882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.487882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.913659 (E_RNA) where: Base-Base interactions energy: -425.240 where: short stacking energy: -164.417 Base-Backbone interact. energy: -0.003 local terms energy: -163.670840 where: bonds (distance) C4'-P energy: -23.149 bonds (distance) P-C4' energy: -32.036 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -25.316 tors. eta vs tors. theta energy: -50.004 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -587.920579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.920579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.358735 (E_RNA) where: Base-Base interactions energy: -431.438 where: short stacking energy: -171.512 Base-Backbone interact. energy: -0.001 local terms energy: -156.919816 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -26.001 flat angles C4'-P-C4' energy: -30.240 flat angles P-C4'-P energy: -25.671 tors. eta vs tors. theta energy: -48.618 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: 4, replica: 8 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -566.527572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.527572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.856266 (E_RNA) where: Base-Base interactions energy: -417.391 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.151 local terms energy: -149.314480 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -23.761 flat angles C4'-P-C4' energy: -30.833 flat angles P-C4'-P energy: -19.699 tors. eta vs tors. theta energy: -48.050 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: 292 Temperature: 1.100000 Total energy: -544.824158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.824158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.971821 (E_RNA) where: Base-Base interactions energy: -402.680 where: short stacking energy: -145.383 Base-Backbone interact. energy: 0.888 local terms energy: -143.180368 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.068 flat angles P-C4'-P energy: -13.573 tors. eta vs tors. theta energy: -43.083 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: 2 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -527.806210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.806210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.291992 (E_RNA) where: Base-Base interactions energy: -397.982 where: short stacking energy: -150.563 Base-Backbone interact. energy: 0.207 local terms energy: -131.150999 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -21.563 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -20.078 tors. eta vs tors. theta energy: -39.846 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.633 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -527.934540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.934540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.909367 (E_RNA) where: Base-Base interactions energy: -390.115 where: short stacking energy: -145.690 Base-Backbone interact. energy: 1.091 local terms energy: -142.885832 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -26.909 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 3.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -470.850128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.850128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.910766 (E_RNA) where: Base-Base interactions energy: -356.811 where: short stacking energy: -128.069 Base-Backbone interact. energy: 3.082 local terms energy: -118.181523 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -23.086 flat angles C4'-P-C4' energy: -22.868 flat angles P-C4'-P energy: -14.698 tors. eta vs tors. theta energy: -35.214 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -498.010420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.010420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.772861 (E_RNA) where: Base-Base interactions energy: -372.051 where: short stacking energy: -135.323 Base-Backbone interact. energy: 0.439 local terms energy: -127.756922 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -29.314 flat angles P-C4'-P energy: -14.317 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -493.314169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.314169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.218338 (E_RNA) where: Base-Base interactions energy: -372.341 where: short stacking energy: -140.191 Base-Backbone interact. energy: 1.810 local terms energy: -125.686903 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -16.199 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -16.853 tors. eta vs tors. theta energy: -38.952 Dist. restrs. and SS energy: 2.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -592.825517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.825517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.947962 (E_RNA) where: Base-Base interactions energy: -428.259 where: short stacking energy: -166.040 Base-Backbone interact. energy: -0.004 local terms energy: -164.684975 where: bonds (distance) C4'-P energy: -30.830 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -49.231 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: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -594.054755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.054755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.234920 (E_RNA) where: Base-Base interactions energy: -427.333 where: short stacking energy: -164.156 Base-Backbone interact. energy: -0.001 local terms energy: -166.900987 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -32.190 flat angles P-C4'-P energy: -26.544 tors. eta vs tors. theta energy: -51.433 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -587.598392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.598392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.962440 (E_RNA) where: Base-Base interactions energy: -426.422 where: short stacking energy: -164.043 Base-Backbone interact. energy: -0.043 local terms energy: -161.497369 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -26.903 flat angles C4'-P-C4' energy: -30.973 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: -50.637 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: 9 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -550.945194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.945194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.186585 (E_RNA) where: Base-Base interactions energy: -404.973 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.163 local terms energy: -146.050269 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -24.565 flat angles C4'-P-C4' energy: -31.619 flat angles P-C4'-P energy: -24.359 tors. eta vs tors. theta energy: -42.623 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: 5, replica: 8 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -557.876591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.876591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.390045 (E_RNA) where: Base-Base interactions energy: -412.715 where: short stacking energy: -155.979 Base-Backbone interact. energy: -0.003 local terms energy: -145.725731 where: bonds (distance) C4'-P energy: -23.082 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -21.297 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -47.397 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -530.287988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.287988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.987275 (E_RNA) where: Base-Base interactions energy: -402.953 where: short stacking energy: -150.794 Base-Backbone interact. energy: -0.273 local terms energy: -127.761865 where: bonds (distance) C4'-P energy: -20.607 bonds (distance) P-C4' energy: -20.226 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -15.208 tors. eta vs tors. theta energy: -42.142 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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -510.294876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.294876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.546010 (E_RNA) where: Base-Base interactions energy: -373.502 where: short stacking energy: -136.649 Base-Backbone interact. energy: -0.531 local terms energy: -137.512728 where: bonds (distance) C4'-P energy: -23.490 bonds (distance) P-C4' energy: -24.072 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -498.721124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.721124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.123422 (E_RNA) where: Base-Base interactions energy: -363.930 where: short stacking energy: -133.239 Base-Backbone interact. energy: -1.226 local terms energy: -135.719800 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -29.815 flat angles C4'-P-C4' energy: -27.593 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -39.852 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.753 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -480.170871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.170871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.659726 (E_RNA) where: Base-Base interactions energy: -344.619 where: short stacking energy: -123.951 Base-Backbone interact. energy: 0.100 local terms energy: -137.140822 where: bonds (distance) C4'-P energy: -23.456 bonds (distance) P-C4' energy: -30.396 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -17.854 tors. eta vs tors. theta energy: -39.017 Dist. restrs. and SS energy: 1.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -494.958262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.958262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.030981 (E_RNA) where: Base-Base interactions energy: -369.791 where: short stacking energy: -133.804 Base-Backbone interact. energy: -0.264 local terms energy: -125.975893 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -18.135 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -21.009 tors. eta vs tors. theta energy: -38.162 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -590.673745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.673745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.186200 (E_RNA) where: Base-Base interactions energy: -428.853 where: short stacking energy: -166.547 Base-Backbone interact. energy: -0.058 local terms energy: -162.275170 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -29.048 flat angles C4'-P-C4' energy: -31.689 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -593.197925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.197925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.607598 (E_RNA) where: Base-Base interactions energy: -426.300 where: short stacking energy: -169.100 Base-Backbone interact. energy: -0.001 local terms energy: -167.306750 where: bonds (distance) C4'-P energy: -24.703 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -34.308 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -49.761 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: 3, replica: 9 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -551.159414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.159414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.636878 (E_RNA) where: Base-Base interactions energy: -408.667 where: short stacking energy: -156.368 Base-Backbone interact. energy: -0.592 local terms energy: -142.377476 where: bonds (distance) C4'-P energy: -25.398 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -31.178 flat angles P-C4'-P energy: -14.631 tors. eta vs tors. theta energy: -43.861 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -578.718222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.718222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.041423 (E_RNA) where: Base-Base interactions energy: -425.739 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.001 local terms energy: -153.301720 where: bonds (distance) C4'-P energy: -24.166 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -20.456 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -556.722945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.722945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.753049 (E_RNA) where: Base-Base interactions energy: -423.925 where: short stacking energy: -161.009 Base-Backbone interact. energy: -0.122 local terms energy: -133.827553 where: bonds (distance) C4'-P energy: -14.228 bonds (distance) P-C4' energy: -20.384 flat angles C4'-P-C4' energy: -29.955 flat angles P-C4'-P energy: -20.435 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 0.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.122 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -527.031908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.031908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.772984 (E_RNA) where: Base-Base interactions energy: -386.927 where: short stacking energy: -141.147 Base-Backbone interact. energy: -0.019 local terms energy: -140.827440 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -20.185 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -19.759 tors. eta vs tors. theta energy: -42.138 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -519.626074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.626074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.193378 (E_RNA) where: Base-Base interactions energy: -371.274 where: short stacking energy: -135.204 Base-Backbone interact. energy: -0.006 local terms energy: -148.912697 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -28.040 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -42.067 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -499.577356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.577356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.955901 (E_RNA) where: Base-Base interactions energy: -376.343 where: short stacking energy: -129.797 Base-Backbone interact. energy: 0.967 local terms energy: -125.579901 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -20.807 flat angles C4'-P-C4' energy: -29.191 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -36.830 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -493.582715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.582715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.341691 (E_RNA) where: Base-Base interactions energy: -365.368 where: short stacking energy: -140.079 Base-Backbone interact. energy: -0.033 local terms energy: -131.940972 where: bonds (distance) C4'-P energy: -24.864 bonds (distance) P-C4' energy: -19.342 flat angles C4'-P-C4' energy: -29.125 flat angles P-C4'-P energy: -19.425 tors. eta vs tors. theta energy: -39.185 Dist. restrs. and SS energy: 3.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -475.970611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.970611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.704350 (E_RNA) where: Base-Base interactions energy: -353.090 where: short stacking energy: -128.261 Base-Backbone interact. energy: -0.095 local terms energy: -124.520276 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -22.156 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -17.301 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -597.358803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.358803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.646352 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -167.450 Base-Backbone interact. energy: -0.001 local terms energy: -167.845443 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -35.299 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -50.158 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: 4 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -601.920925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.920925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.041391 (E_RNA) where: Base-Base interactions energy: -433.385 where: short stacking energy: -168.358 Base-Backbone interact. energy: -0.001 local terms energy: -168.655244 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -30.851 flat angles C4'-P-C4' energy: -35.409 flat angles P-C4'-P energy: -27.392 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -566.819626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.819626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.423677 (E_RNA) where: Base-Base interactions energy: -414.644 where: short stacking energy: -147.000 Base-Backbone interact. energy: -0.118 local terms energy: -152.662340 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -42.861 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: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -579.897258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.897258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.259463 (E_RNA) where: Base-Base interactions energy: -421.347 where: short stacking energy: -162.978 Base-Backbone interact. energy: -0.042 local terms energy: -158.870163 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -25.685 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -52.415 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: 295 Temperature: 1.100000 Total energy: -576.162521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.162521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.244355 (E_RNA) where: Base-Base interactions energy: -415.140 where: short stacking energy: -158.875 Base-Backbone interact. energy: -0.002 local terms energy: -161.102760 where: bonds (distance) C4'-P energy: -20.530 bonds (distance) P-C4' energy: -32.292 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -50.821 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: 10 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -525.298671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.298671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.369491 (E_RNA) where: Base-Base interactions energy: -382.816 where: short stacking energy: -141.183 Base-Backbone interact. energy: 0.504 local terms energy: -144.057252 where: bonds (distance) C4'-P energy: -24.275 bonds (distance) P-C4' energy: -29.289 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -18.282 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -520.129159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.129159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.870966 (E_RNA) where: Base-Base interactions energy: -388.711 where: short stacking energy: -145.463 Base-Backbone interact. energy: -0.015 local terms energy: -132.145484 where: bonds (distance) C4'-P energy: -19.966 bonds (distance) P-C4' energy: -24.579 flat angles C4'-P-C4' energy: -26.485 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -501.228505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.228505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.129462 (E_RNA) where: Base-Base interactions energy: -371.250 where: short stacking energy: -135.475 Base-Backbone interact. energy: -1.393 local terms energy: -134.486256 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -24.990 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -15.699 tors. eta vs tors. theta energy: -41.780 Dist. restrs. and SS energy: 5.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -501.824073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.824073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.826173 (E_RNA) where: Base-Base interactions energy: -372.022 where: short stacking energy: -132.757 Base-Backbone interact. energy: -0.687 local terms energy: -130.117496 where: bonds (distance) C4'-P energy: -14.294 bonds (distance) P-C4' energy: -28.609 flat angles C4'-P-C4' energy: -24.624 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -479.830665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.830665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.551067 (E_RNA) where: Base-Base interactions energy: -354.132 where: short stacking energy: -123.507 Base-Backbone interact. energy: 0.876 local terms energy: -128.295418 where: bonds (distance) C4'-P energy: -25.699 bonds (distance) P-C4' energy: -20.245 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -37.072 Dist. restrs. and SS energy: 1.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -594.573041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.573041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.850112 (E_RNA) where: Base-Base interactions energy: -435.539 where: short stacking energy: -168.044 Base-Backbone interact. energy: -0.124 local terms energy: -159.187985 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -23.250 flat angles C4'-P-C4' energy: -35.005 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -49.085 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -588.345812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.345812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.898097 (E_RNA) where: Base-Base interactions energy: -426.138 where: short stacking energy: -166.363 Base-Backbone interact. energy: -0.002 local terms energy: -162.757609 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -27.943 flat angles C4'-P-C4' energy: -33.220 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -585.482634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.482634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.922023 (E_RNA) where: Base-Base interactions energy: -429.004 where: short stacking energy: -168.239 Base-Backbone interact. energy: -0.001 local terms energy: -156.916666 where: bonds (distance) C4'-P energy: -29.738 bonds (distance) P-C4' energy: -19.501 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -49.733 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -546.978474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.978474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.338019 (E_RNA) where: Base-Base interactions energy: -415.162 where: short stacking energy: -148.689 Base-Backbone interact. energy: 0.640 local terms energy: -132.815983 where: bonds (distance) C4'-P energy: -25.497 bonds (distance) P-C4' energy: -12.417 flat angles C4'-P-C4' energy: -33.845 flat angles P-C4'-P energy: -17.236 tors. eta vs tors. theta energy: -43.821 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -559.213591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.213591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700536 (E_RNA) where: Base-Base interactions energy: -415.433 where: short stacking energy: -159.924 Base-Backbone interact. energy: -1.018 local terms energy: -143.249351 where: bonds (distance) C4'-P energy: -20.077 bonds (distance) P-C4' energy: -19.375 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -44.263 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: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -559.411623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.411623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.249417 (E_RNA) where: Base-Base interactions energy: -404.607 where: short stacking energy: -158.315 Base-Backbone interact. energy: -0.002 local terms energy: -155.640601 where: bonds (distance) C4'-P energy: -24.360 bonds (distance) P-C4' energy: -32.271 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -47.321 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -532.833918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.833918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.266699 (E_RNA) where: Base-Base interactions energy: -393.396 where: short stacking energy: -145.205 Base-Backbone interact. energy: -0.301 local terms energy: -139.805588 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -20.171 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -41.942 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.235 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -499.767445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.767445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.757145 (E_RNA) where: Base-Base interactions energy: -371.937 where: short stacking energy: -140.608 Base-Backbone interact. energy: 2.121 local terms energy: -133.941648 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -24.968 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -41.329 Dist. restrs. and SS energy: 3.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -494.711736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.711736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.088675 (E_RNA) where: Base-Base interactions energy: -369.464 where: short stacking energy: -132.781 Base-Backbone interact. energy: -0.235 local terms energy: -126.389269 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -18.191 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -18.358 tors. eta vs tors. theta energy: -37.546 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -479.287331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.287331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.187522 (E_RNA) where: Base-Base interactions energy: -342.097 where: short stacking energy: -123.891 Base-Backbone interact. energy: -0.268 local terms energy: -138.822157 where: bonds (distance) C4'-P energy: -26.753 bonds (distance) P-C4' energy: -25.519 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -38.800 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -596.414267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.414267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.524597 (E_RNA) where: Base-Base interactions energy: -426.607 where: short stacking energy: -166.434 Base-Backbone interact. energy: -0.000 local terms energy: -169.917403 where: bonds (distance) C4'-P energy: -30.560 bonds (distance) P-C4' energy: -31.796 flat angles C4'-P-C4' energy: -34.032 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -49.573 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: 6 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -595.364922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.364922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.515811 (E_RNA) where: Base-Base interactions energy: -435.050 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.001 local terms energy: -160.464733 where: bonds (distance) C4'-P energy: -28.354 bonds (distance) P-C4' energy: -27.011 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -23.170 tors. eta vs tors. theta energy: -48.376 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -586.518071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.518071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.846297 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -163.252 Base-Backbone interact. energy: -0.003 local terms energy: -163.106278 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -32.480 flat angles P-C4'-P energy: -24.081 tors. eta vs tors. theta energy: -50.987 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: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -552.546970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.546970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.434635 (E_RNA) where: Base-Base interactions energy: -411.159 where: short stacking energy: -148.690 Base-Backbone interact. energy: 1.645 local terms energy: -143.920475 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -19.589 tors. eta vs tors. theta energy: -41.984 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -554.486470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.486470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.781817 (E_RNA) where: Base-Base interactions energy: -406.695 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.524 local terms energy: -147.563160 where: bonds (distance) C4'-P energy: -29.219 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -536.876119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.876119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.691868 (E_RNA) where: Base-Base interactions energy: -398.935 where: short stacking energy: -144.425 Base-Backbone interact. energy: 0.352 local terms energy: -139.108357 where: bonds (distance) C4'-P energy: -21.456 bonds (distance) P-C4' energy: -25.030 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -19.994 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -566.416262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.416262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.794067 (E_RNA) where: Base-Base interactions energy: -424.270 where: short stacking energy: -168.709 Base-Backbone interact. energy: -0.125 local terms energy: -144.150129 where: bonds (distance) C4'-P energy: -19.561 bonds (distance) P-C4' energy: -26.709 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -49.001 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.751 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -503.627886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.627886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.267960 (E_RNA) where: Base-Base interactions energy: -370.950 where: short stacking energy: -141.214 Base-Backbone interact. energy: 1.843 local terms energy: -136.161150 where: bonds (distance) C4'-P energy: -19.237 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -24.621 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -38.228 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -486.879261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.879261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.174811 (E_RNA) where: Base-Base interactions energy: -379.000 where: short stacking energy: -135.344 Base-Backbone interact. energy: -0.396 local terms energy: -108.779485 where: bonds (distance) C4'-P energy: -20.295 bonds (distance) P-C4' energy: -15.229 flat angles C4'-P-C4' energy: -25.993 flat angles P-C4'-P energy: -11.342 tors. eta vs tors. theta energy: -35.920 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -471.189299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.189299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.603077 (E_RNA) where: Base-Base interactions energy: -347.742 where: short stacking energy: -133.191 Base-Backbone interact. energy: -0.424 local terms energy: -125.437297 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -21.656 flat angles C4'-P-C4' energy: -24.400 flat angles P-C4'-P energy: -14.676 tors. eta vs tors. theta energy: -36.235 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: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -603.741097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.741097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.851388 (E_RNA) where: Base-Base interactions energy: -437.592 where: short stacking energy: -166.121 Base-Backbone interact. energy: -0.000 local terms energy: -166.258812 where: bonds (distance) C4'-P energy: -29.089 bonds (distance) P-C4' energy: -25.141 flat angles C4'-P-C4' energy: -36.461 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.376 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: 6 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -588.292119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.292119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.679679 (E_RNA) where: Base-Base interactions energy: -430.582 where: short stacking energy: -159.331 Base-Backbone interact. energy: -0.000 local terms energy: -158.097008 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -34.820 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -50.702 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: 3, replica: 1 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -587.010234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.010234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.214688 (E_RNA) where: Base-Base interactions energy: -426.742 where: short stacking energy: -162.888 Base-Backbone interact. energy: -0.001 local terms energy: -160.471349 where: bonds (distance) C4'-P energy: -25.805 bonds (distance) P-C4' energy: -31.837 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -25.443 tors. eta vs tors. theta energy: -49.751 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -553.468890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.468890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.212645 (E_RNA) where: Base-Base interactions energy: -413.819 where: short stacking energy: -152.376 Base-Backbone interact. energy: -0.042 local terms energy: -141.810911 where: bonds (distance) C4'-P energy: -26.401 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -40.239 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.460 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -549.783314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.783314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.567433 (E_RNA) where: Base-Base interactions energy: -408.367 where: short stacking energy: -153.407 Base-Backbone interact. energy: 3.475 local terms energy: -145.674726 where: bonds (distance) C4'-P energy: -21.005 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -30.066 flat angles P-C4'-P energy: -24.653 tors. eta vs tors. theta energy: -44.051 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: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -535.979451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.979451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.129411 (E_RNA) where: Base-Base interactions energy: -388.394 where: short stacking energy: -140.336 Base-Backbone interact. energy: -0.002 local terms energy: -149.033172 where: bonds (distance) C4'-P energy: -22.579 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -545.540180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.540180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.961606 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -153.552 Base-Backbone interact. energy: -0.002 local terms energy: -138.365007 where: bonds (distance) C4'-P energy: -22.796 bonds (distance) P-C4' energy: -23.709 flat angles C4'-P-C4' energy: -22.865 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -48.377 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.401 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -513.363222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.363222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.212939 (E_RNA) where: Base-Base interactions energy: -381.260 where: short stacking energy: -136.801 Base-Backbone interact. energy: -0.655 local terms energy: -135.297621 where: bonds (distance) C4'-P energy: -24.947 bonds (distance) P-C4' energy: -24.233 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 3.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -493.221173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.221173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.073377 (E_RNA) where: Base-Base interactions energy: -351.750 where: short stacking energy: -125.474 Base-Backbone interact. energy: -1.017 local terms energy: -142.306569 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -21.367 tors. eta vs tors. theta energy: -40.616 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -462.444386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.444386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.820390 (E_RNA) where: Base-Base interactions energy: -336.057 where: short stacking energy: -123.320 Base-Backbone interact. energy: 1.440 local terms energy: -130.203621 where: bonds (distance) C4'-P energy: -22.140 bonds (distance) P-C4' energy: -29.283 flat angles C4'-P-C4' energy: -20.518 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -36.382 Dist. restrs. and SS energy: 2.376 (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: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -600.419459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.419459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.619806 (E_RNA) where: Base-Base interactions energy: -434.010 where: short stacking energy: -171.459 Base-Backbone interact. energy: -0.001 local terms energy: -166.608443 where: bonds (distance) C4'-P energy: -25.505 bonds (distance) P-C4' energy: -28.591 flat angles C4'-P-C4' energy: -34.030 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -52.011 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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -599.333365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.333365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.595666 (E_RNA) where: Base-Base interactions energy: -431.554 where: short stacking energy: -169.933 Base-Backbone interact. energy: -0.002 local terms energy: -168.039731 where: bonds (distance) C4'-P energy: -23.383 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -52.212 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -583.061078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.061078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.329563 (E_RNA) where: Base-Base interactions energy: -419.910 where: short stacking energy: -161.286 Base-Backbone interact. energy: -0.029 local terms energy: -163.390482 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -31.001 flat angles P-C4'-P energy: -27.146 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -552.905084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.905084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.273139 (E_RNA) where: Base-Base interactions energy: -416.341 where: short stacking energy: -152.509 Base-Backbone interact. energy: 0.170 local terms energy: -137.102476 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -30.753 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -39.738 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -551.375792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.375792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.341655 (E_RNA) where: Base-Base interactions energy: -414.444 where: short stacking energy: -148.427 Base-Backbone interact. energy: -0.077 local terms energy: -137.820494 where: bonds (distance) C4'-P energy: -19.014 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -32.816 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -42.622 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -563.638858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.638858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.989537 (E_RNA) where: Base-Base interactions energy: -411.093 where: short stacking energy: -157.552 Base-Backbone interact. energy: -0.042 local terms energy: -152.929869 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -31.725 flat angles C4'-P-C4' energy: -26.248 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -46.565 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -538.358558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.358558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.953262 (E_RNA) where: Base-Base interactions energy: -396.252 where: short stacking energy: -147.332 Base-Backbone interact. energy: 0.205 local terms energy: -142.906150 where: bonds (distance) C4'-P energy: -21.176 bonds (distance) P-C4' energy: -25.128 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -41.850 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: 3 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -506.800784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.800784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.152172 (E_RNA) where: Base-Base interactions energy: -368.929 where: short stacking energy: -132.518 Base-Backbone interact. energy: 0.123 local terms energy: -141.346121 where: bonds (distance) C4'-P energy: -23.838 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -30.212 flat angles P-C4'-P energy: -21.085 tors. eta vs tors. theta energy: -37.909 Dist. restrs. and SS energy: 3.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -475.315357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.315357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.665205 (E_RNA) where: Base-Base interactions energy: -360.870 where: short stacking energy: -131.559 Base-Backbone interact. energy: 0.071 local terms energy: -121.866267 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -19.048 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -41.971 Dist. restrs. and SS energy: 7.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -428.724877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.724877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.341334 (E_RNA) where: Base-Base interactions energy: -324.941 where: short stacking energy: -103.237 Base-Backbone interact. energy: 2.537 local terms energy: -112.937457 where: bonds (distance) C4'-P energy: -18.460 bonds (distance) P-C4' energy: -20.177 flat angles C4'-P-C4' energy: -23.861 flat angles P-C4'-P energy: -18.621 tors. eta vs tors. theta energy: -31.818 Dist. restrs. and SS energy: 6.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -600.091082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.091082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.745830 (E_RNA) where: Base-Base interactions energy: -439.334 where: short stacking energy: -167.314 Base-Backbone interact. energy: -0.003 local terms energy: -161.409016 where: bonds (distance) C4'-P energy: -26.308 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -51.269 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: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -597.389670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.389670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.016766 (E_RNA) where: Base-Base interactions energy: -427.673 where: short stacking energy: -163.596 Base-Backbone interact. energy: -0.132 local terms energy: -170.211650 where: bonds (distance) C4'-P energy: -26.043 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -33.938 flat angles P-C4'-P energy: -28.355 tors. eta vs tors. theta energy: -50.137 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -582.716012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.716012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.387831 (E_RNA) where: Base-Base interactions energy: -428.892 where: short stacking energy: -165.383 Base-Backbone interact. energy: -0.001 local terms energy: -154.494705 where: bonds (distance) C4'-P energy: -25.167 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -47.104 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -559.691134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.691134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.019829 (E_RNA) where: Base-Base interactions energy: -407.839 where: short stacking energy: -152.841 Base-Backbone interact. energy: 0.141 local terms energy: -152.322548 where: bonds (distance) C4'-P energy: -27.623 bonds (distance) P-C4' energy: -29.455 flat angles C4'-P-C4' energy: -32.100 flat angles P-C4'-P energy: -22.665 tors. eta vs tors. theta energy: -40.478 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: 8 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -582.167619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.167619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.826283 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -163.165 Base-Backbone interact. energy: -0.004 local terms energy: -158.331723 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -25.433 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -25.266 tors. eta vs tors. theta energy: -51.720 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: 6, replica: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -535.752377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.752377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.845495 (E_RNA) where: Base-Base interactions energy: -407.562 where: short stacking energy: -149.559 Base-Backbone interact. energy: 1.486 local terms energy: -129.769874 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -19.616 flat angles C4'-P-C4' energy: -28.138 flat angles P-C4'-P energy: -16.249 tors. eta vs tors. theta energy: -42.137 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: 7, replica: 3 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -519.549916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.549916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.110205 (E_RNA) where: Base-Base interactions energy: -380.555 where: short stacking energy: -135.087 Base-Backbone interact. energy: 0.273 local terms energy: -141.167090 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -30.113 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -520.212952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.212952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.859168 (E_RNA) where: Base-Base interactions energy: -383.904 where: short stacking energy: -139.605 Base-Backbone interact. energy: 0.162 local terms energy: -137.952441 where: bonds (distance) C4'-P energy: -27.130 bonds (distance) P-C4' energy: -23.999 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -40.551 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -448.429447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.429447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.822075 (E_RNA) where: Base-Base interactions energy: -335.362 where: short stacking energy: -118.419 Base-Backbone interact. energy: -0.313 local terms energy: -117.146772 where: bonds (distance) C4'-P energy: -12.258 bonds (distance) P-C4' energy: -23.813 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -29.796 Dist. restrs. and SS energy: 4.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -475.788504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.788504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.754034 (E_RNA) where: Base-Base interactions energy: -360.275 where: short stacking energy: -136.218 Base-Backbone interact. energy: -0.112 local terms energy: -118.366944 where: bonds (distance) C4'-P energy: -17.875 bonds (distance) P-C4' energy: -22.160 flat angles C4'-P-C4' energy: -26.735 flat angles P-C4'-P energy: -10.697 tors. eta vs tors. theta energy: -40.900 Dist. restrs. and SS energy: 2.966 (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: 4 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -596.895002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.895002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.240498 (E_RNA) where: Base-Base interactions energy: -426.241 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.006 local terms energy: -170.993109 where: bonds (distance) C4'-P energy: -30.060 bonds (distance) P-C4' energy: -30.782 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -48.952 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: 1 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -594.128420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.128420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.876528 (E_RNA) where: Base-Base interactions energy: -435.745 where: short stacking energy: -168.905 Base-Backbone interact. energy: -0.000 local terms energy: -159.131131 where: bonds (distance) C4'-P energy: -26.759 bonds (distance) P-C4' energy: -27.112 flat angles C4'-P-C4' energy: -29.824 flat angles P-C4'-P energy: -24.892 tors. eta vs tors. theta energy: -50.544 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -581.006579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.006579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.202156 (E_RNA) where: Base-Base interactions energy: -417.962 where: short stacking energy: -167.636 Base-Backbone interact. energy: -0.001 local terms energy: -163.239710 where: bonds (distance) C4'-P energy: -27.457 bonds (distance) P-C4' energy: -29.860 flat angles C4'-P-C4' energy: -32.736 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -51.151 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -576.439508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.439508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.908515 (E_RNA) where: Base-Base interactions energy: -431.694 where: short stacking energy: -159.402 Base-Backbone interact. energy: -0.005 local terms energy: -145.428105 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -24.977 flat angles C4'-P-C4' energy: -23.970 flat angles P-C4'-P energy: -19.368 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -538.636463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.636463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.149024 (E_RNA) where: Base-Base interactions energy: -382.278 where: short stacking energy: -148.044 Base-Backbone interact. energy: -1.077 local terms energy: -155.794303 where: bonds (distance) C4'-P energy: -31.026 bonds (distance) P-C4' energy: -29.950 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -19.084 tors. eta vs tors. theta energy: -43.720 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -518.658359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.658359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.108067 (E_RNA) where: Base-Base interactions energy: -387.787 where: short stacking energy: -138.711 Base-Backbone interact. energy: -1.469 local terms energy: -129.852197 where: bonds (distance) C4'-P energy: -18.431 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -15.151 tors. eta vs tors. theta energy: -37.594 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -530.309757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.309757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.650247 (E_RNA) where: Base-Base interactions energy: -398.428 where: short stacking energy: -146.537 Base-Backbone interact. energy: 0.315 local terms energy: -133.402149 where: bonds (distance) C4'-P energy: -22.451 bonds (distance) P-C4' energy: -29.463 flat angles C4'-P-C4' energy: -23.908 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -38.394 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -509.238282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.238282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.410276 (E_RNA) where: Base-Base interactions energy: -382.403 where: short stacking energy: -143.489 Base-Backbone interact. energy: 0.932 local terms energy: -128.939243 where: bonds (distance) C4'-P energy: -18.562 bonds (distance) P-C4' energy: -25.000 flat angles C4'-P-C4' energy: -25.239 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -41.189 Dist. restrs. and SS energy: 1.172 (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: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -492.501032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.501032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.858957 (E_RNA) where: Base-Base interactions energy: -372.266 where: short stacking energy: -141.561 Base-Backbone interact. energy: 0.181 local terms energy: -121.225077 where: bonds (distance) C4'-P energy: -23.504 bonds (distance) P-C4' energy: -18.390 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -13.387 tors. eta vs tors. theta energy: -40.038 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -495.932995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.932995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.357129 (E_RNA) where: Base-Base interactions energy: -363.875 where: short stacking energy: -132.407 Base-Backbone interact. energy: 3.485 local terms energy: -136.966820 where: bonds (distance) C4'-P energy: -28.470 bonds (distance) P-C4' energy: -25.406 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -19.900 tors. eta vs tors. theta energy: -37.955 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -597.341592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.341592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.516530 (E_RNA) where: Base-Base interactions energy: -439.845 where: short stacking energy: -170.476 Base-Backbone interact. energy: -0.002 local terms energy: -157.670026 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -33.675 flat angles P-C4'-P energy: -19.846 tors. eta vs tors. theta energy: -49.984 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: 4 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -588.910817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.910817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.237941 (E_RNA) where: Base-Base interactions energy: -428.012 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.001 local terms energy: -161.225198 where: bonds (distance) C4'-P energy: -26.677 bonds (distance) P-C4' energy: -27.693 flat angles C4'-P-C4' energy: -32.440 flat angles P-C4'-P energy: -25.662 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -581.635308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.635308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.763854 (E_RNA) where: Base-Base interactions energy: -434.093 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.001 local terms energy: -147.670322 where: bonds (distance) C4'-P energy: -26.907 bonds (distance) P-C4' energy: -18.783 flat angles C4'-P-C4' energy: -31.263 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -51.714 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: 6 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -583.801302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.801302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.222111 (E_RNA) where: Base-Base interactions energy: -429.292 where: short stacking energy: -169.844 Base-Backbone interact. energy: -0.280 local terms energy: -154.650060 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -27.782 flat angles C4'-P-C4' energy: -32.755 flat angles P-C4'-P energy: -24.794 tors. eta vs tors. theta energy: -48.073 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: 3 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -532.079151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.079151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.418891 (E_RNA) where: Base-Base interactions energy: -399.209 where: short stacking energy: -142.426 Base-Backbone interact. energy: 0.865 local terms energy: -134.074335 where: bonds (distance) C4'-P energy: -18.292 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -31.308 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -39.587 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: 10 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -539.654711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.654711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.104353 (E_RNA) where: Base-Base interactions energy: -405.701 where: short stacking energy: -148.618 Base-Backbone interact. energy: -0.212 local terms energy: -134.190635 where: bonds (distance) C4'-P energy: -19.687 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -44.168 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -530.763695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.763695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.047915 (E_RNA) where: Base-Base interactions energy: -406.154 where: short stacking energy: -144.365 Base-Backbone interact. energy: 3.276 local terms energy: -128.169945 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -25.687 flat angles P-C4'-P energy: -13.614 tors. eta vs tors. theta energy: -39.828 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: 5 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -506.839427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.839427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.651507 (E_RNA) where: Base-Base interactions energy: -373.658 where: short stacking energy: -139.493 Base-Backbone interact. energy: -0.181 local terms energy: -136.812194 where: bonds (distance) C4'-P energy: -25.713 bonds (distance) P-C4' energy: -30.072 flat angles C4'-P-C4' energy: -28.435 flat angles P-C4'-P energy: -13.757 tors. eta vs tors. theta energy: -38.836 Dist. restrs. and SS energy: 3.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -530.019528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.019528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.013539 (E_RNA) where: Base-Base interactions energy: -385.705 where: short stacking energy: -145.863 Base-Backbone interact. energy: -0.002 local terms energy: -145.446671 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.567 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -47.510 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.140 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -499.482550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.482550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.858178 (E_RNA) where: Base-Base interactions energy: -371.179 where: short stacking energy: -131.975 Base-Backbone interact. energy: 2.536 local terms energy: -137.573274 where: bonds (distance) C4'-P energy: -25.963 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -22.619 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -39.307 Dist. restrs. and SS energy: 6.376 (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: 1 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -590.539990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.539990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.051700 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -165.888 Base-Backbone interact. energy: -0.000 local terms energy: -156.746708 where: bonds (distance) C4'-P energy: -20.350 bonds (distance) P-C4' energy: -21.833 flat angles C4'-P-C4' energy: -36.832 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -591.788799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.788799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.202796 (E_RNA) where: Base-Base interactions energy: -437.820 where: short stacking energy: -167.656 Base-Backbone interact. energy: -0.042 local terms energy: -154.340490 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -27.284 flat angles P-C4'-P energy: -23.582 tors. eta vs tors. theta energy: -50.395 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -585.694107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.694107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.856122 (E_RNA) where: Base-Base interactions energy: -427.459 where: short stacking energy: -164.184 Base-Backbone interact. energy: -0.000 local terms energy: -158.563648 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -27.839 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -51.142 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -569.986489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.986489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.130482 (E_RNA) where: Base-Base interactions energy: -420.721 where: short stacking energy: -166.757 Base-Backbone interact. energy: -0.125 local terms energy: -149.285088 where: bonds (distance) C4'-P energy: -24.741 bonds (distance) P-C4' energy: -21.273 flat angles C4'-P-C4' energy: -29.317 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -46.684 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -527.728946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.728946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.760488 (E_RNA) where: Base-Base interactions energy: -384.494 where: short stacking energy: -134.940 Base-Backbone interact. energy: -0.371 local terms energy: -143.895303 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -31.641 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -36.677 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -547.545352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.545352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.929835 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -159.850 Base-Backbone interact. energy: -0.199 local terms energy: -145.118511 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -30.638 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -42.708 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: 9 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -526.701206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.701206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.556598 (E_RNA) where: Base-Base interactions energy: -396.146 where: short stacking energy: -146.418 Base-Backbone interact. energy: 5.458 local terms energy: -136.868646 where: bonds (distance) C4'-P energy: -23.097 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -21.415 tors. eta vs tors. theta energy: -39.203 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -546.349645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.349645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.725298 (E_RNA) where: Base-Base interactions energy: -405.086 where: short stacking energy: -153.534 Base-Backbone interact. energy: -0.004 local terms energy: -142.044443 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -21.848 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -478.023404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.023404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.470848 (E_RNA) where: Base-Base interactions energy: -354.516 where: short stacking energy: -133.786 Base-Backbone interact. energy: -0.294 local terms energy: -129.660919 where: bonds (distance) C4'-P energy: -22.294 bonds (distance) P-C4' energy: -21.106 flat angles C4'-P-C4' energy: -25.752 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -38.012 Dist. restrs. and SS energy: 6.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -487.790420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.790420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.593822 (E_RNA) where: Base-Base interactions energy: -356.581 where: short stacking energy: -136.638 Base-Backbone interact. energy: 0.026 local terms energy: -139.843488 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -25.871 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.722 tors. eta vs tors. theta energy: -40.366 Dist. restrs. and SS energy: 7.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -598.029452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.029452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.360310 (E_RNA) where: Base-Base interactions energy: -437.581 where: short stacking energy: -171.274 Base-Backbone interact. energy: -0.005 local terms energy: -160.774867 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -26.121 flat angles C4'-P-C4' energy: -32.406 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: -51.144 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -589.468354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.468354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.635466 (E_RNA) where: Base-Base interactions energy: -424.075 where: short stacking energy: -164.460 Base-Backbone interact. energy: -0.599 local terms energy: -164.961558 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -30.778 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -50.308 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: 8 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -594.963194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.963194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.359734 (E_RNA) where: Base-Base interactions energy: -428.331 where: short stacking energy: -163.053 Base-Backbone interact. energy: -0.001 local terms energy: -167.028005 where: bonds (distance) C4'-P energy: -27.163 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -49.798 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -575.432127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.432127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.801080 (E_RNA) where: Base-Base interactions energy: -422.949 where: short stacking energy: -161.323 Base-Backbone interact. energy: -0.003 local terms energy: -152.849164 where: bonds (distance) C4'-P energy: -23.080 bonds (distance) P-C4' energy: -25.478 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -22.422 tors. eta vs tors. theta energy: -49.695 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -553.277887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.277887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.415494 (E_RNA) where: Base-Base interactions energy: -402.616 where: short stacking energy: -143.789 Base-Backbone interact. energy: 0.047 local terms energy: -150.846821 where: bonds (distance) C4'-P energy: -19.969 bonds (distance) P-C4' energy: -32.027 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.793 tors. eta vs tors. theta energy: -42.934 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -529.403798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.403798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.583624 (E_RNA) where: Base-Base interactions energy: -391.102 where: short stacking energy: -146.307 Base-Backbone interact. energy: 0.198 local terms energy: -142.893115 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -28.993 flat angles C4'-P-C4' energy: -33.587 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -35.116 Dist. restrs. and SS energy: 4.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.213 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -554.618643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.618643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.898281 (E_RNA) where: Base-Base interactions energy: -414.856 where: short stacking energy: -157.609 Base-Backbone interact. energy: -0.002 local terms energy: -140.489203 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -27.885 flat angles P-C4'-P energy: -19.110 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -531.093761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.093761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.869206 (E_RNA) where: Base-Base interactions energy: -384.550 where: short stacking energy: -142.155 Base-Backbone interact. energy: -0.204 local terms energy: -147.987235 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -22.150 flat angles C4'-P-C4' energy: -34.629 flat angles P-C4'-P energy: -23.354 tors. eta vs tors. theta energy: -41.667 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.872 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -494.682663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.682663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.309492 (E_RNA) where: Base-Base interactions energy: -373.749 where: short stacking energy: -135.751 Base-Backbone interact. energy: 1.748 local terms energy: -123.308673 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -19.982 flat angles C4'-P-C4' energy: -25.456 flat angles P-C4'-P energy: -17.593 tors. eta vs tors. theta energy: -36.987 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -488.706425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.706425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.690288 (E_RNA) where: Base-Base interactions energy: -361.405 where: short stacking energy: -129.741 Base-Backbone interact. energy: 0.551 local terms energy: -130.835752 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -32.827 flat angles P-C4'-P energy: -14.373 tors. eta vs tors. theta energy: -33.171 Dist. restrs. and SS energy: 2.984 (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: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -600.332512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.332512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.506169 (E_RNA) where: Base-Base interactions energy: -435.679 where: short stacking energy: -160.982 Base-Backbone interact. energy: -0.001 local terms energy: -164.826431 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -50.930 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: 8 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -596.135349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.135349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.471415 (E_RNA) where: Base-Base interactions energy: -432.471 where: short stacking energy: -163.788 Base-Backbone interact. energy: -0.004 local terms energy: -164.466548 where: bonds (distance) C4'-P energy: -24.444 bonds (distance) P-C4' energy: -29.855 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -48.809 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.470 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -579.036563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.036563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.459349 (E_RNA) where: Base-Base interactions energy: -424.048 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.004 local terms energy: -155.407064 where: bonds (distance) C4'-P energy: -19.604 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -35.395 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -50.274 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: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -573.516795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.516795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.793666 (E_RNA) where: Base-Base interactions energy: -418.430 where: short stacking energy: -156.026 Base-Backbone interact. energy: -0.011 local terms energy: -155.353137 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -25.084 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -47.015 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: 10 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -555.246046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.246046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.460051 (E_RNA) where: Base-Base interactions energy: -406.598 where: short stacking energy: -149.392 Base-Backbone interact. energy: -0.076 local terms energy: -148.786736 where: bonds (distance) C4'-P energy: -25.174 bonds (distance) P-C4' energy: -24.724 flat angles C4'-P-C4' energy: -29.350 flat angles P-C4'-P energy: -26.898 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 0.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -554.127382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.127382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.476358 (E_RNA) where: Base-Base interactions energy: -420.208 where: short stacking energy: -162.479 Base-Backbone interact. energy: -0.032 local terms energy: -134.483670 where: bonds (distance) C4'-P energy: -17.420 bonds (distance) P-C4' energy: -21.190 flat angles C4'-P-C4' energy: -26.433 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -49.546 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.247 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -508.554377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.554377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.627186 (E_RNA) where: Base-Base interactions energy: -369.690 where: short stacking energy: -139.895 Base-Backbone interact. energy: -0.494 local terms energy: -140.442969 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -27.642 flat angles C4'-P-C4' energy: -31.085 flat angles P-C4'-P energy: -20.462 tors. eta vs tors. theta energy: -36.685 Dist. restrs. and SS energy: 2.073 (S_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: 305 Temperature: 1.250000 Total energy: -512.285302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.285302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.439549 (E_RNA) where: Base-Base interactions energy: -377.233 where: short stacking energy: -124.632 Base-Backbone interact. energy: -0.138 local terms energy: -137.140078 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -26.779 flat angles P-C4'-P energy: -18.828 tors. eta vs tors. theta energy: -39.429 Dist. restrs. and SS energy: 1.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.072 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -504.996535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.996535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.557157 (E_RNA) where: Base-Base interactions energy: -379.024 where: short stacking energy: -144.013 Base-Backbone interact. energy: -0.647 local terms energy: -127.886342 where: bonds (distance) C4'-P energy: -17.589 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -23.406 flat angles P-C4'-P energy: -21.673 tors. eta vs tors. theta energy: -38.231 Dist. restrs. and SS energy: 2.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -499.283256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.283256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.980753 (E_RNA) where: Base-Base interactions energy: -372.219 where: short stacking energy: -138.176 Base-Backbone interact. energy: 3.427 local terms energy: -132.188265 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -25.554 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -14.838 tors. eta vs tors. theta energy: -38.291 Dist. restrs. and SS energy: 1.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -606.828837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.828837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.059175 (E_RNA) where: Base-Base interactions energy: -435.567 where: short stacking energy: -164.790 Base-Backbone interact. energy: -0.001 local terms energy: -171.491213 where: bonds (distance) C4'-P energy: -27.291 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -31.544 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -52.691 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -595.844415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.844415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.318018 (E_RNA) where: Base-Base interactions energy: -431.367 where: short stacking energy: -166.544 Base-Backbone interact. energy: -0.078 local terms energy: -164.872414 where: bonds (distance) C4'-P energy: -30.586 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -21.999 tors. eta vs tors. theta energy: -50.725 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: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -580.486839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.486839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.758928 (E_RNA) where: Base-Base interactions energy: -417.899 where: short stacking energy: -159.298 Base-Backbone interact. energy: -0.111 local terms energy: -162.748977 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -28.230 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -20.035 tors. eta vs tors. theta energy: -49.124 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: 306 Temperature: 1.050000 Total energy: -580.217685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.217685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.922655 (E_RNA) where: Base-Base interactions energy: -418.218 where: short stacking energy: -160.725 Base-Backbone interact. energy: -0.000 local terms energy: -162.704628 where: bonds (distance) C4'-P energy: -25.005 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -24.945 tors. eta vs tors. theta energy: -50.605 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -560.727563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.727563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.592343 (E_RNA) where: Base-Base interactions energy: -410.128 where: short stacking energy: -154.446 Base-Backbone interact. energy: -0.234 local terms energy: -151.231296 where: bonds (distance) C4'-P energy: -20.777 bonds (distance) P-C4' energy: -28.291 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -43.052 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: 6, replica: 2 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -553.965277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.965277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.920011 (E_RNA) where: Base-Base interactions energy: -408.519 where: short stacking energy: -154.330 Base-Backbone interact. energy: 1.799 local terms energy: -148.199580 where: bonds (distance) C4'-P energy: -23.788 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -25.646 flat angles P-C4'-P energy: -19.798 tors. eta vs tors. theta energy: -50.679 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -522.860925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.860925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.368982 (E_RNA) where: Base-Base interactions energy: -386.604 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.075 local terms energy: -139.493715 where: bonds (distance) C4'-P energy: -21.006 bonds (distance) P-C4' energy: -23.975 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -42.601 Dist. restrs. and SS energy: 2.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -504.819323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.819323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.236430 (E_RNA) where: Base-Base interactions energy: -373.987 where: short stacking energy: -136.665 Base-Backbone interact. energy: -1.172 local terms energy: -135.077121 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -23.405 flat angles C4'-P-C4' energy: -25.072 flat angles P-C4'-P energy: -22.466 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 5.417 (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: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -503.006841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.006841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.740312 (E_RNA) where: Base-Base interactions energy: -376.686 where: short stacking energy: -136.021 Base-Backbone interact. energy: -0.195 local terms energy: -126.858614 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -19.338 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -17.286 tors. eta vs tors. theta energy: -37.806 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: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -481.923403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.923403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.246110 (E_RNA) where: Base-Base interactions energy: -358.269 where: short stacking energy: -132.302 Base-Backbone interact. energy: -0.090 local terms energy: -125.886777 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -24.134 flat angles C4'-P-C4' energy: -22.457 flat angles P-C4'-P energy: -21.184 tors. eta vs tors. theta energy: -37.831 Dist. restrs. and SS energy: 2.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -612.588785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.588785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.663540 (E_RNA) where: Base-Base interactions energy: -434.054 where: short stacking energy: -167.931 Base-Backbone interact. energy: -0.000 local terms energy: -178.608906 where: bonds (distance) C4'-P energy: -31.761 bonds (distance) P-C4' energy: -33.077 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -27.052 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -593.121979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.121979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.344653 (E_RNA) where: Base-Base interactions energy: -426.387 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.124 local terms energy: -166.833716 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -29.584 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -25.787 tors. eta vs tors. theta energy: -49.693 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: 307 Temperature: 1.000000 Total energy: -578.355359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.355359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.598899 (E_RNA) where: Base-Base interactions energy: -427.607 where: short stacking energy: -163.938 Base-Backbone interact. energy: -0.018 local terms energy: -150.973858 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -28.601 flat angles C4'-P-C4' energy: -28.487 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -576.516992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.516992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.970882 (E_RNA) where: Base-Base interactions energy: -423.311 where: short stacking energy: -163.013 Base-Backbone interact. energy: -0.002 local terms energy: -153.657892 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -26.871 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -26.395 tors. eta vs tors. theta energy: -48.388 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -556.250085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.250085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.946780 (E_RNA) where: Base-Base interactions energy: -410.320 where: short stacking energy: -154.252 Base-Backbone interact. energy: -1.467 local terms energy: -145.159826 where: bonds (distance) C4'-P energy: -23.586 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -40.269 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -541.802366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.802366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.057023 (E_RNA) where: Base-Base interactions energy: -394.865 where: short stacking energy: -145.632 Base-Backbone interact. energy: 1.559 local terms energy: -148.971007 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -26.506 flat angles C4'-P-C4' energy: -31.927 flat angles P-C4'-P energy: -22.731 tors. eta vs tors. theta energy: -43.120 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -559.716705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.716705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.890950 (E_RNA) where: Base-Base interactions energy: -407.192 where: short stacking energy: -156.988 Base-Backbone interact. energy: -0.009 local terms energy: -154.406523 where: bonds (distance) C4'-P energy: -27.681 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -27.830 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -505.775641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.775641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.037137 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -141.129 Base-Backbone interact. energy: 3.843 local terms energy: -117.021848 where: bonds (distance) C4'-P energy: -20.148 bonds (distance) P-C4' energy: -17.018 flat angles C4'-P-C4' energy: -26.525 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -488.317157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.317157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.678783 (E_RNA) where: Base-Base interactions energy: -358.869 where: short stacking energy: -137.111 Base-Backbone interact. energy: -0.249 local terms energy: -135.560803 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -22.091 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -36.174 Dist. restrs. and SS energy: 6.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -488.743179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.743179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.388408 (E_RNA) where: Base-Base interactions energy: -373.711 where: short stacking energy: -129.284 Base-Backbone interact. energy: -0.356 local terms energy: -115.321474 where: bonds (distance) C4'-P energy: -17.103 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -22.935 flat angles P-C4'-P energy: -16.251 tors. eta vs tors. theta energy: -35.047 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -600.265338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.265338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.811563 (E_RNA) where: Base-Base interactions energy: -438.718 where: short stacking energy: -171.506 Base-Backbone interact. energy: -0.001 local terms energy: -162.092099 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -24.101 tors. eta vs tors. theta energy: -50.891 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: 2, replica: 8 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -588.703856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.703856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.938038 (E_RNA) where: Base-Base interactions energy: -430.023 where: short stacking energy: -168.668 Base-Backbone interact. energy: -0.001 local terms energy: -158.914895 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -21.566 flat angles C4'-P-C4' energy: -34.767 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -594.296404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.296404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.482834 (E_RNA) where: Base-Base interactions energy: -428.442 where: short stacking energy: -166.784 Base-Backbone interact. energy: -0.003 local terms energy: -166.038655 where: bonds (distance) C4'-P energy: -29.304 bonds (distance) P-C4' energy: -29.902 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -26.183 tors. eta vs tors. theta energy: -49.295 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: 6 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -575.680086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.680086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.015685 (E_RNA) where: Base-Base interactions energy: -422.382 where: short stacking energy: -161.495 Base-Backbone interact. energy: -0.004 local terms energy: -153.629703 where: bonds (distance) C4'-P energy: -27.229 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -46.333 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -541.202858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.202858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.665117 (E_RNA) where: Base-Base interactions energy: -394.586 where: short stacking energy: -144.564 Base-Backbone interact. energy: 0.391 local terms energy: -147.609092 where: bonds (distance) C4'-P energy: -29.374 bonds (distance) P-C4' energy: -28.217 flat angles C4'-P-C4' energy: -32.778 flat angles P-C4'-P energy: -17.346 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.139 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -535.512914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.512914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.208913 (E_RNA) where: Base-Base interactions energy: -403.391 where: short stacking energy: -156.195 Base-Backbone interact. energy: -0.228 local terms energy: -132.766076 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -25.396 flat angles C4'-P-C4' energy: -25.769 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -552.113839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.113839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.237563 (E_RNA) where: Base-Base interactions energy: -411.509 where: short stacking energy: -154.849 Base-Backbone interact. energy: -0.008 local terms energy: -142.658721 where: bonds (distance) C4'-P energy: -17.805 bonds (distance) P-C4' energy: -25.345 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -24.440 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.938 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -496.596609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.596609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.285480 (E_RNA) where: Base-Base interactions energy: -374.767 where: short stacking energy: -140.816 Base-Backbone interact. energy: -0.113 local terms energy: -123.952693 where: bonds (distance) C4'-P energy: -10.286 bonds (distance) P-C4' energy: -25.279 flat angles C4'-P-C4' energy: -28.855 flat angles P-C4'-P energy: -23.540 tors. eta vs tors. theta energy: -35.993 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.547 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -487.747006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.747006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.466157 (E_RNA) where: Base-Base interactions energy: -376.821 where: short stacking energy: -135.163 Base-Backbone interact. energy: 0.812 local terms energy: -112.456938 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -12.703 flat angles C4'-P-C4' energy: -25.471 flat angles P-C4'-P energy: -15.320 tors. eta vs tors. theta energy: -37.453 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: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -482.813730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.813730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.021652 (E_RNA) where: Base-Base interactions energy: -370.780 where: short stacking energy: -130.871 Base-Backbone interact. energy: -0.643 local terms energy: -114.599210 where: bonds (distance) C4'-P energy: -12.770 bonds (distance) P-C4' energy: -18.458 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -36.966 Dist. restrs. and SS energy: 3.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -599.557201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.557201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.873824 (E_RNA) where: Base-Base interactions energy: -437.566 where: short stacking energy: -170.399 Base-Backbone interact. energy: -0.002 local terms energy: -162.305386 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -31.079 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -21.216 tors. eta vs tors. theta energy: -50.674 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: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -597.273430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.273430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.576600 (E_RNA) where: Base-Base interactions energy: -432.297 where: short stacking energy: -171.362 Base-Backbone interact. energy: -0.239 local terms energy: -165.040221 where: bonds (distance) C4'-P energy: -26.135 bonds (distance) P-C4' energy: -29.698 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -23.774 tors. eta vs tors. theta energy: -51.549 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: 8 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -586.980742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.980742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.146620 (E_RNA) where: Base-Base interactions energy: -428.097 where: short stacking energy: -166.179 Base-Backbone interact. energy: -0.000 local terms energy: -159.701047 where: bonds (distance) C4'-P energy: -28.417 bonds (distance) P-C4' energy: -25.468 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -23.102 tors. eta vs tors. theta energy: -50.862 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.652 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -554.475083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.475083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.443426 (E_RNA) where: Base-Base interactions energy: -415.769 where: short stacking energy: -153.580 Base-Backbone interact. energy: 0.554 local terms energy: -141.718491 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -41.987 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.490 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -573.464404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.464404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.569686 (E_RNA) where: Base-Base interactions energy: -424.816 where: short stacking energy: -159.094 Base-Backbone interact. energy: 2.427 local terms energy: -151.180036 where: bonds (distance) C4'-P energy: -26.151 bonds (distance) P-C4' energy: -25.187 flat angles C4'-P-C4' energy: -31.669 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -49.942 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: 2 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -556.515633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.515633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.762174 (E_RNA) where: Base-Base interactions energy: -414.052 where: short stacking energy: -157.415 Base-Backbone interact. energy: -0.003 local terms energy: -143.683978 where: bonds (distance) C4'-P energy: -22.396 bonds (distance) P-C4' energy: -22.689 flat angles C4'-P-C4' energy: -25.181 flat angles P-C4'-P energy: -24.167 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -539.505425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.505425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.854876 (E_RNA) where: Base-Base interactions energy: -400.483 where: short stacking energy: -149.742 Base-Backbone interact. energy: 1.210 local terms energy: -140.582495 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -29.567 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -493.339427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.339427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.430889 (E_RNA) where: Base-Base interactions energy: -374.141 where: short stacking energy: -140.388 Base-Backbone interact. energy: -0.271 local terms energy: -120.018472 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -28.571 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -36.182 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -487.562225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.562225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.985697 (E_RNA) where: Base-Base interactions energy: -357.020 where: short stacking energy: -124.245 Base-Backbone interact. energy: 0.269 local terms energy: -133.289905 where: bonds (distance) C4'-P energy: -24.386 bonds (distance) P-C4' energy: -23.530 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -21.606 tors. eta vs tors. theta energy: -34.846 Dist. restrs. and SS energy: 2.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -473.606010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.606010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.376398 (E_RNA) where: Base-Base interactions energy: -350.812 where: short stacking energy: -127.005 Base-Backbone interact. energy: 1.045 local terms energy: -126.609068 where: bonds (distance) C4'-P energy: -16.130 bonds (distance) P-C4' energy: -25.297 flat angles C4'-P-C4' energy: -23.640 flat angles P-C4'-P energy: -25.180 tors. eta vs tors. theta energy: -36.362 Dist. restrs. and SS energy: 2.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -603.773054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.773054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.943648 (E_RNA) where: Base-Base interactions energy: -440.265 where: short stacking energy: -168.647 Base-Backbone interact. energy: -0.000 local terms energy: -163.678599 where: bonds (distance) C4'-P energy: -29.274 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -24.050 tors. eta vs tors. theta energy: -49.516 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: 4 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -594.723023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.723023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.061529 (E_RNA) where: Base-Base interactions energy: -435.459 where: short stacking energy: -165.072 Base-Backbone interact. energy: -0.001 local terms energy: -159.601053 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -29.323 flat angles C4'-P-C4' energy: -29.611 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.860 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: 8 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -587.018705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.018705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.725536 (E_RNA) where: Base-Base interactions energy: -419.645 where: short stacking energy: -159.361 Base-Backbone interact. energy: -0.001 local terms energy: -168.079657 where: bonds (distance) C4'-P energy: -30.324 bonds (distance) P-C4' energy: -32.542 flat angles C4'-P-C4' energy: -31.485 flat angles P-C4'-P energy: -23.665 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -553.150379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.150379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.878857 (E_RNA) where: Base-Base interactions energy: -406.463 where: short stacking energy: -148.295 Base-Backbone interact. energy: 1.651 local terms energy: -149.066681 where: bonds (distance) C4'-P energy: -27.800 bonds (distance) P-C4' energy: -32.395 flat angles C4'-P-C4' energy: -30.692 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -40.024 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -566.446770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.446770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.894161 (E_RNA) where: Base-Base interactions energy: -413.127 where: short stacking energy: -159.481 Base-Backbone interact. energy: -0.010 local terms energy: -156.306744 where: bonds (distance) C4'-P energy: -27.998 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -49.131 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.550 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -558.297568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.297568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.839141 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -156.236 Base-Backbone interact. energy: -0.005 local terms energy: -151.629020 where: bonds (distance) C4'-P energy: -27.027 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -24.370 tors. eta vs tors. theta energy: -48.386 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: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -547.562856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.562856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.714446 (E_RNA) where: Base-Base interactions energy: -402.683 where: short stacking energy: -153.372 Base-Backbone interact. energy: -0.087 local terms energy: -148.525159 where: bonds (distance) C4'-P energy: -26.289 bonds (distance) P-C4' energy: -29.350 flat angles C4'-P-C4' energy: -32.044 flat angles P-C4'-P energy: -19.077 tors. eta vs tors. theta energy: -41.767 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.580 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -493.515811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.515811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.749839 (E_RNA) where: Base-Base interactions energy: -365.604 where: short stacking energy: -137.053 Base-Backbone interact. energy: -0.238 local terms energy: -130.908199 where: bonds (distance) C4'-P energy: -24.068 bonds (distance) P-C4' energy: -23.865 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -32.277 Dist. restrs. and SS energy: 3.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -483.044882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.044882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.687457 (E_RNA) where: Base-Base interactions energy: -366.361 where: short stacking energy: -131.995 Base-Backbone interact. energy: -0.732 local terms energy: -117.593948 where: bonds (distance) C4'-P energy: -17.620 bonds (distance) P-C4' energy: -19.835 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -38.227 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -456.147673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.147673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.881830 (E_RNA) where: Base-Base interactions energy: -342.497 where: short stacking energy: -124.741 Base-Backbone interact. energy: 0.083 local terms energy: -116.467732 where: bonds (distance) C4'-P energy: -14.896 bonds (distance) P-C4' energy: -21.752 flat angles C4'-P-C4' energy: -26.836 flat angles P-C4'-P energy: -16.500 tors. eta vs tors. theta energy: -36.485 Dist. restrs. and SS energy: 2.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -600.697327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.697327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.762633 (E_RNA) where: Base-Base interactions energy: -440.051 where: short stacking energy: -171.793 Base-Backbone interact. energy: -0.001 local terms energy: -160.710543 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -25.922 flat angles C4'-P-C4' energy: -32.097 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -50.829 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -591.299275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.299275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.609567 (E_RNA) where: Base-Base interactions energy: -430.028 where: short stacking energy: -164.372 Base-Backbone interact. energy: -0.816 local terms energy: -160.765186 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -26.985 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -585.078158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.078158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.379910 (E_RNA) where: Base-Base interactions energy: -428.978 where: short stacking energy: -160.230 Base-Backbone interact. energy: -0.001 local terms energy: -157.195918 where: bonds (distance) C4'-P energy: -22.341 bonds (distance) P-C4' energy: -32.962 flat angles C4'-P-C4' energy: -29.178 flat angles P-C4'-P energy: -22.764 tors. eta vs tors. theta energy: -49.951 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.795 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -562.849404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.849404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.029496 (E_RNA) where: Base-Base interactions energy: -414.302 where: short stacking energy: -150.850 Base-Backbone interact. energy: 0.138 local terms energy: -148.995890 where: bonds (distance) C4'-P energy: -28.922 bonds (distance) P-C4' energy: -25.303 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -19.002 tors. eta vs tors. theta energy: -43.187 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -561.873884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.873884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.663574 (E_RNA) where: Base-Base interactions energy: -410.126 where: short stacking energy: -154.958 Base-Backbone interact. energy: -0.610 local terms energy: -151.927051 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -48.269 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: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -538.144179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.144179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.083226 (E_RNA) where: Base-Base interactions energy: -397.480 where: short stacking energy: -151.401 Base-Backbone interact. energy: -0.272 local terms energy: -141.822432 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -25.353 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -40.980 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -556.266370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.266370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.197637 (E_RNA) where: Base-Base interactions energy: -406.070 where: short stacking energy: -158.981 Base-Backbone interact. energy: -0.044 local terms energy: -151.084038 where: bonds (distance) C4'-P energy: -29.218 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -27.355 flat angles P-C4'-P energy: -18.525 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -480.851605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.851605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.013735 (E_RNA) where: Base-Base interactions energy: -359.194 where: short stacking energy: -126.632 Base-Backbone interact. energy: -0.076 local terms energy: -125.744294 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -30.487 flat angles C4'-P-C4' energy: -26.469 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -34.741 Dist. restrs. and SS energy: 4.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -488.579606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.579606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.635106 (E_RNA) where: Base-Base interactions energy: -364.933 where: short stacking energy: -126.068 Base-Backbone interact. energy: 1.097 local terms energy: -127.799030 where: bonds (distance) C4'-P energy: -21.170 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -27.273 flat angles P-C4'-P energy: -18.003 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 3.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -473.115138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.115138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.315600 (E_RNA) where: Base-Base interactions energy: -355.081 where: short stacking energy: -127.205 Base-Backbone interact. energy: 0.739 local terms energy: -120.023791 where: bonds (distance) C4'-P energy: -18.744 bonds (distance) P-C4' energy: -20.403 flat angles C4'-P-C4' energy: -26.777 flat angles P-C4'-P energy: -18.207 tors. eta vs tors. theta energy: -35.892 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.050 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -604.576334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.576334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.645442 (E_RNA) where: Base-Base interactions energy: -439.176 where: short stacking energy: -169.668 Base-Backbone interact. energy: -0.002 local terms energy: -165.571555 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -49.530 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.104 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -591.493148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.493148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.608753 (E_RNA) where: Base-Base interactions energy: -429.081 where: short stacking energy: -163.250 Base-Backbone interact. energy: -0.001 local terms energy: -162.526784 where: bonds (distance) C4'-P energy: -27.493 bonds (distance) P-C4' energy: -28.304 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -50.970 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: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -555.744364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.744364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.015268 (E_RNA) where: Base-Base interactions energy: -403.384 where: short stacking energy: -147.817 Base-Backbone interact. energy: -0.019 local terms energy: -152.939148 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -34.599 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -41.694 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -577.846850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.846850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.009826 (E_RNA) where: Base-Base interactions energy: -423.663 where: short stacking energy: -160.972 Base-Backbone interact. energy: -0.002 local terms energy: -154.345114 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -21.356 tors. eta vs tors. theta energy: -48.767 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: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -575.501138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.501138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.513477 (E_RNA) where: Base-Base interactions energy: -421.288 where: short stacking energy: -157.474 Base-Backbone interact. energy: 0.226 local terms energy: -154.800685 where: bonds (distance) C4'-P energy: -24.252 bonds (distance) P-C4' energy: -25.448 flat angles C4'-P-C4' energy: -34.250 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -46.745 Dist. restrs. and SS energy: 0.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.349 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -540.282306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.282306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.617164 (E_RNA) where: Base-Base interactions energy: -393.628 where: short stacking energy: -142.057 Base-Backbone interact. energy: 0.105 local terms energy: -147.094829 where: bonds (distance) C4'-P energy: -27.129 bonds (distance) P-C4' energy: -27.449 flat angles C4'-P-C4' energy: -29.684 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -43.115 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -554.617209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.617209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.865812 (E_RNA) where: Base-Base interactions energy: -416.544 where: short stacking energy: -162.781 Base-Backbone interact. energy: -0.004 local terms energy: -138.317774 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -24.920 flat angles C4'-P-C4' energy: -22.459 flat angles P-C4'-P energy: -21.248 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -471.343606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.343606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.313399 (E_RNA) where: Base-Base interactions energy: -350.448 where: short stacking energy: -126.682 Base-Backbone interact. energy: -0.043 local terms energy: -129.822491 where: bonds (distance) C4'-P energy: -23.089 bonds (distance) P-C4' energy: -26.646 flat angles C4'-P-C4' energy: -23.125 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -32.075 Dist. restrs. and SS energy: 8.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -469.826845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.826845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.263575 (E_RNA) where: Base-Base interactions energy: -356.400 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.791 local terms energy: -116.072280 where: bonds (distance) C4'-P energy: -30.010 bonds (distance) P-C4' energy: -14.412 flat angles C4'-P-C4' energy: -18.054 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -32.688 Dist. restrs. and SS energy: 3.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -462.613755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.613755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.649160 (E_RNA) where: Base-Base interactions energy: -347.073 where: short stacking energy: -137.896 Base-Backbone interact. energy: -0.571 local terms energy: -125.005399 where: bonds (distance) C4'-P energy: -24.806 bonds (distance) P-C4' energy: -22.077 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -15.057 tors. eta vs tors. theta energy: -32.175 Dist. restrs. and SS energy: 10.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -601.143679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.143679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.255108 (E_RNA) where: Base-Base interactions energy: -435.036 where: short stacking energy: -167.775 Base-Backbone interact. energy: -0.124 local terms energy: -166.242764 where: bonds (distance) C4'-P energy: -31.562 bonds (distance) P-C4' energy: -32.637 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -22.822 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -592.095122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.095122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.498876 (E_RNA) where: Base-Base interactions energy: -436.036 where: short stacking energy: -169.428 Base-Backbone interact. energy: -0.005 local terms energy: -156.457814 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -28.480 flat angles P-C4'-P energy: -26.993 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -555.667482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.667482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.291327 (E_RNA) where: Base-Base interactions energy: -402.095 where: short stacking energy: -152.203 Base-Backbone interact. energy: 5.077 local terms energy: -159.700796 where: bonds (distance) C4'-P energy: -31.631 bonds (distance) P-C4' energy: -27.939 flat angles C4'-P-C4' energy: -31.394 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -586.831223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.831223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.911510 (E_RNA) where: Base-Base interactions energy: -429.056 where: short stacking energy: -157.903 Base-Backbone interact. energy: -0.001 local terms energy: -157.854799 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -24.045 tors. eta vs tors. theta energy: -49.555 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -563.926658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.926658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.297928 (E_RNA) where: Base-Base interactions energy: -408.970 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.024 local terms energy: -157.890798 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -31.063 flat angles C4'-P-C4' energy: -28.365 flat angles P-C4'-P energy: -20.132 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.587 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -562.422444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.422444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.822232 (E_RNA) where: Base-Base interactions energy: -414.596 where: short stacking energy: -160.070 Base-Backbone interact. energy: 2.977 local terms energy: -151.202654 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -25.624 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -534.095088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.095088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.514953 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -147.467 Base-Backbone interact. energy: -0.059 local terms energy: -140.505680 where: bonds (distance) C4'-P energy: -24.985 bonds (distance) P-C4' energy: -24.531 flat angles C4'-P-C4' energy: -26.815 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -41.907 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -479.781847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.781847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.516285 (E_RNA) where: Base-Base interactions energy: -355.066 where: short stacking energy: -128.941 Base-Backbone interact. energy: -0.027 local terms energy: -126.972857 where: bonds (distance) C4'-P energy: -24.096 bonds (distance) P-C4' energy: -26.403 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -12.937 tors. eta vs tors. theta energy: -34.181 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -505.233253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.233253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.149070 (E_RNA) where: Base-Base interactions energy: -379.955 where: short stacking energy: -137.103 Base-Backbone interact. energy: 2.163 local terms energy: -130.356733 where: bonds (distance) C4'-P energy: -20.570 bonds (distance) P-C4' energy: -24.030 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -22.938 tors. eta vs tors. theta energy: -35.843 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -469.171184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.171184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.644769 (E_RNA) where: Base-Base interactions energy: -346.918 where: short stacking energy: -124.920 Base-Backbone interact. energy: 0.870 local terms energy: -124.596810 where: bonds (distance) C4'-P energy: -21.192 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -17.798 tors. eta vs tors. theta energy: -35.538 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -594.242244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.242244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.461870 (E_RNA) where: Base-Base interactions energy: -436.529 where: short stacking energy: -164.651 Base-Backbone interact. energy: -0.001 local terms energy: -157.931826 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -27.223 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -26.029 tors. eta vs tors. theta energy: -48.702 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -592.297464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.297464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.434016 (E_RNA) where: Base-Base interactions energy: -433.150 where: short stacking energy: -166.527 Base-Backbone interact. energy: -0.008 local terms energy: -159.276580 where: bonds (distance) C4'-P energy: -21.810 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -34.471 flat angles P-C4'-P energy: -20.868 tors. eta vs tors. theta energy: -52.322 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: 314 Temperature: 1.000000 Total energy: -596.865674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.865674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.123321 (E_RNA) where: Base-Base interactions energy: -432.555 where: short stacking energy: -163.562 Base-Backbone interact. energy: -0.240 local terms energy: -164.327339 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -23.151 tors. eta vs tors. theta energy: -49.487 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: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -546.404978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.404978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.797700 (E_RNA) where: Base-Base interactions energy: -396.506 where: short stacking energy: -143.554 Base-Backbone interact. energy: 0.144 local terms energy: -150.435736 where: bonds (distance) C4'-P energy: -26.829 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -30.173 flat angles P-C4'-P energy: -19.463 tors. eta vs tors. theta energy: -41.751 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -574.874305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.874305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.284084 (E_RNA) where: Base-Base interactions energy: -419.929 where: short stacking energy: -158.239 Base-Backbone interact. energy: -0.293 local terms energy: -155.062830 where: bonds (distance) C4'-P energy: -24.926 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -22.682 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -576.028277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.028277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.501899 (E_RNA) where: Base-Base interactions energy: -419.636 where: short stacking energy: -161.260 Base-Backbone interact. energy: -0.787 local terms energy: -156.078002 where: bonds (distance) C4'-P energy: -30.972 bonds (distance) P-C4' energy: -23.658 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -50.041 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: 3 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -487.438128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.438128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.304248 (E_RNA) where: Base-Base interactions energy: -371.847 where: short stacking energy: -135.504 Base-Backbone interact. energy: 1.931 local terms energy: -124.388061 where: bonds (distance) C4'-P energy: -20.323 bonds (distance) P-C4' energy: -22.427 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -20.994 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 6.866 (S_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: 314 Temperature: 1.250000 Total energy: -539.501054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.501054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.041679 (E_RNA) where: Base-Base interactions energy: -397.438 where: short stacking energy: -148.072 Base-Backbone interact. energy: -0.020 local terms energy: -142.583329 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -24.349 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -19.615 tors. eta vs tors. theta energy: -43.932 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: 314 Temperature: 1.300000 Total energy: -499.006875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.006875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.561484 (E_RNA) where: Base-Base interactions energy: -373.934 where: short stacking energy: -134.867 Base-Backbone interact. energy: 0.335 local terms energy: -127.962260 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -18.993 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -38.989 Dist. restrs. and SS energy: 2.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -468.451032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.451032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.384297 (E_RNA) where: Base-Base interactions energy: -343.171 where: short stacking energy: -127.645 Base-Backbone interact. energy: 1.182 local terms energy: -129.395052 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -26.577 flat angles P-C4'-P energy: -19.861 tors. eta vs tors. theta energy: -33.853 Dist. restrs. and SS energy: 2.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -587.074338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.074338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.435726 (E_RNA) where: Base-Base interactions energy: -420.859 where: short stacking energy: -161.164 Base-Backbone interact. energy: -0.005 local terms energy: -166.571956 where: bonds (distance) C4'-P energy: -30.437 bonds (distance) P-C4' energy: -29.794 flat angles C4'-P-C4' energy: -32.274 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.434 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: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -592.913098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.913098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.193146 (E_RNA) where: Base-Base interactions energy: -423.779 where: short stacking energy: -167.918 Base-Backbone interact. energy: -0.001 local terms energy: -169.413176 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -28.940 flat angles C4'-P-C4' energy: -31.508 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -52.211 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: 8 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -586.024362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.024362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.450959 (E_RNA) where: Base-Base interactions energy: -422.371 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.041 local terms energy: -164.038731 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -30.407 flat angles C4'-P-C4' energy: -28.434 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -50.041 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -579.535746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.535746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.239139 (E_RNA) where: Base-Base interactions energy: -417.222 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.003 local terms energy: -163.014195 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -26.383 tors. eta vs tors. theta energy: -49.337 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: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -555.321957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.321957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.631170 (E_RNA) where: Base-Base interactions energy: -408.955 where: short stacking energy: -154.230 Base-Backbone interact. energy: -0.308 local terms energy: -146.481071 where: bonds (distance) C4'-P energy: -22.316 bonds (distance) P-C4' energy: -30.266 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -22.888 tors. eta vs tors. theta energy: -42.042 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -568.671545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.671545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.950857 (E_RNA) where: Base-Base interactions energy: -424.083 where: short stacking energy: -155.471 Base-Backbone interact. energy: -0.244 local terms energy: -145.283345 where: bonds (distance) C4'-P energy: -14.820 bonds (distance) P-C4' energy: -19.226 flat angles C4'-P-C4' energy: -35.541 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.053 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.660 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -498.798640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.798640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.059518 (E_RNA) where: Base-Base interactions energy: -365.944 where: short stacking energy: -139.166 Base-Backbone interact. energy: -0.367 local terms energy: -136.065665 where: bonds (distance) C4'-P energy: -26.034 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 3.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -524.095676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.095676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.579613 (E_RNA) where: Base-Base interactions energy: -402.829 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.153 local terms energy: -122.597591 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -13.079 flat angles C4'-P-C4' energy: -27.338 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -42.010 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -500.970388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.970388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.379259 (E_RNA) where: Base-Base interactions energy: -379.276 where: short stacking energy: -141.007 Base-Backbone interact. energy: -0.030 local terms energy: -126.073111 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -16.339 flat angles C4'-P-C4' energy: -29.067 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 4.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -488.696558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.696558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.845976 (E_RNA) where: Base-Base interactions energy: -368.253 where: short stacking energy: -138.604 Base-Backbone interact. energy: 4.269 local terms energy: -125.862705 where: bonds (distance) C4'-P energy: -16.405 bonds (distance) P-C4' energy: -28.628 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -18.231 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -606.802378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.802378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.095772 (E_RNA) where: Base-Base interactions energy: -442.157 where: short stacking energy: -172.190 Base-Backbone interact. energy: -0.014 local terms energy: -164.924126 where: bonds (distance) C4'-P energy: -25.965 bonds (distance) P-C4' energy: -29.253 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -25.694 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -585.548587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.548587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.845868 (E_RNA) where: Base-Base interactions energy: -425.718 where: short stacking energy: -160.423 Base-Backbone interact. energy: -0.000 local terms energy: -160.127925 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -30.060 flat angles C4'-P-C4' energy: -32.332 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -49.771 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: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -580.115910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.115910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.458808 (E_RNA) where: Base-Base interactions energy: -433.436 where: short stacking energy: -174.976 Base-Backbone interact. energy: -0.001 local terms energy: -147.021492 where: bonds (distance) C4'-P energy: -23.249 bonds (distance) P-C4' energy: -22.950 flat angles C4'-P-C4' energy: -28.159 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -48.183 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -575.053335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.053335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.666553 (E_RNA) where: Base-Base interactions energy: -419.228 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.004 local terms energy: -156.434227 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -31.015 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -47.962 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -587.492384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.492384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.772797 (E_RNA) where: Base-Base interactions energy: -429.094 where: short stacking energy: -165.350 Base-Backbone interact. energy: -0.002 local terms energy: -158.676843 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -25.570 flat angles C4'-P-C4' energy: -29.069 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -52.477 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -537.982434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.982434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.469453 (E_RNA) where: Base-Base interactions energy: -405.796 where: short stacking energy: -151.322 Base-Backbone interact. energy: 0.124 local terms energy: -132.797381 where: bonds (distance) C4'-P energy: -18.197 bonds (distance) P-C4' energy: -21.653 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.799 tors. eta vs tors. theta energy: -44.133 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -547.888922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.888922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.047586 (E_RNA) where: Base-Base interactions energy: -402.660 where: short stacking energy: -146.340 Base-Backbone interact. energy: 0.779 local terms energy: -146.166054 where: bonds (distance) C4'-P energy: -28.575 bonds (distance) P-C4' energy: -23.455 flat angles C4'-P-C4' energy: -29.116 flat angles P-C4'-P energy: -21.917 tors. eta vs tors. theta energy: -43.104 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: 316 Temperature: 1.250000 Total energy: -499.506301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.506301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.611203 (E_RNA) where: Base-Base interactions energy: -365.599 where: short stacking energy: -132.343 Base-Backbone interact. energy: 5.014 local terms energy: -141.026323 where: bonds (distance) C4'-P energy: -30.739 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -21.196 tors. eta vs tors. theta energy: -37.680 Dist. restrs. and SS energy: 2.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -493.434987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.434987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.109969 (E_RNA) where: Base-Base interactions energy: -373.509 where: short stacking energy: -133.666 Base-Backbone interact. energy: 4.454 local terms energy: -125.054198 where: bonds (distance) C4'-P energy: -17.852 bonds (distance) P-C4' energy: -24.145 flat angles C4'-P-C4' energy: -25.393 flat angles P-C4'-P energy: -20.403 tors. eta vs tors. theta energy: -37.262 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -474.477207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.477207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.403107 (E_RNA) where: Base-Base interactions energy: -359.835 where: short stacking energy: -131.444 Base-Backbone interact. energy: 1.284 local terms energy: -117.852681 where: bonds (distance) C4'-P energy: -26.285 bonds (distance) P-C4' energy: -18.271 flat angles C4'-P-C4' energy: -19.154 flat angles P-C4'-P energy: -19.153 tors. eta vs tors. theta energy: -34.989 Dist. restrs. and SS energy: 1.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -595.732304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.732304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.807798 (E_RNA) where: Base-Base interactions energy: -430.201 where: short stacking energy: -162.079 Base-Backbone interact. energy: -0.240 local terms energy: -165.367471 where: bonds (distance) C4'-P energy: -25.784 bonds (distance) P-C4' energy: -32.234 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -50.961 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -583.501546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.501546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.656254 (E_RNA) where: Base-Base interactions energy: -430.702 where: short stacking energy: -167.770 Base-Backbone interact. energy: -0.013 local terms energy: -153.931037 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.990 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -588.904777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.904777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.254179 (E_RNA) where: Base-Base interactions energy: -434.868 where: short stacking energy: -169.294 Base-Backbone interact. energy: -0.001 local terms energy: -154.385834 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -29.868 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -592.813794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.813794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.038564 (E_RNA) where: Base-Base interactions energy: -432.840 where: short stacking energy: -166.445 Base-Backbone interact. energy: -0.003 local terms energy: -160.196089 where: bonds (distance) C4'-P energy: -23.330 bonds (distance) P-C4' energy: -32.213 flat angles C4'-P-C4' energy: -28.690 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -50.651 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: 317 Temperature: 1.100000 Total energy: -575.445453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.445453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.124686 (E_RNA) where: Base-Base interactions energy: -413.071 where: short stacking energy: -155.616 Base-Backbone interact. energy: -0.009 local terms energy: -163.044168 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -30.583 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -49.557 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: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -544.461869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.461869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.845690 (E_RNA) where: Base-Base interactions energy: -404.821 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.479 local terms energy: -139.545255 where: bonds (distance) C4'-P energy: -23.858 bonds (distance) P-C4' energy: -26.234 flat angles C4'-P-C4' energy: -27.388 flat angles P-C4'-P energy: -18.022 tors. eta vs tors. theta energy: -44.044 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: 9 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -528.365755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.365755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.316602 (E_RNA) where: Base-Base interactions energy: -381.459 where: short stacking energy: -142.860 Base-Backbone interact. energy: 1.029 local terms energy: -148.886141 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -18.127 tors. eta vs tors. theta energy: -41.185 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: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -491.180141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.180141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.632839 (E_RNA) where: Base-Base interactions energy: -362.901 where: short stacking energy: -136.002 Base-Backbone interact. energy: 0.585 local terms energy: -133.316687 where: bonds (distance) C4'-P energy: -15.922 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 4.453 (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: 3 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -507.853450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.853450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.556199 (E_RNA) where: Base-Base interactions energy: -381.842 where: short stacking energy: -141.484 Base-Backbone interact. energy: 4.996 local terms energy: -131.710830 where: bonds (distance) C4'-P energy: -23.937 bonds (distance) P-C4' energy: -19.684 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -37.700 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: 10, replica: 7 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -468.312447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.312447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.241336 (E_RNA) where: Base-Base interactions energy: -338.307 where: short stacking energy: -129.536 Base-Backbone interact. energy: 2.161 local terms energy: -137.095028 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -24.707 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -33.520 Dist. restrs. and SS energy: 4.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -594.860032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.860032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.898500 (E_RNA) where: Base-Base interactions energy: -436.179 where: short stacking energy: -165.894 Base-Backbone interact. energy: -0.001 local terms energy: -161.212396 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -29.147 flat angles C4'-P-C4' energy: -33.104 flat angles P-C4'-P energy: -22.807 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.494 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -594.563224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.563224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.779107 (E_RNA) where: Base-Base interactions energy: -432.533 where: short stacking energy: -163.854 Base-Backbone interact. energy: -0.239 local terms energy: -162.006435 where: bonds (distance) C4'-P energy: -27.018 bonds (distance) P-C4' energy: -28.314 flat angles C4'-P-C4' energy: -33.051 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.818 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: 6 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -586.210585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.210585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.904827 (E_RNA) where: Base-Base interactions energy: -422.746 where: short stacking energy: -161.930 Base-Backbone interact. energy: -0.001 local terms energy: -164.158482 where: bonds (distance) C4'-P energy: -27.488 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -26.094 tors. eta vs tors. theta energy: -47.157 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -577.339777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.339777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.716949 (E_RNA) where: Base-Base interactions energy: -422.074 where: short stacking energy: -162.800 Base-Backbone interact. energy: -0.003 local terms energy: -155.639931 where: bonds (distance) C4'-P energy: -24.313 bonds (distance) P-C4' energy: -29.678 flat angles C4'-P-C4' energy: -29.805 flat angles P-C4'-P energy: -23.147 tors. eta vs tors. theta energy: -48.697 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -568.627812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.627812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.243622 (E_RNA) where: Base-Base interactions energy: -414.152 where: short stacking energy: -153.672 Base-Backbone interact. energy: -0.156 local terms energy: -154.935662 where: bonds (distance) C4'-P energy: -24.551 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -49.684 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: 10 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -555.743234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.743234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.137327 (E_RNA) where: Base-Base interactions energy: -410.813 where: short stacking energy: -150.829 Base-Backbone interact. energy: -0.064 local terms energy: -145.260448 where: bonds (distance) C4'-P energy: -22.157 bonds (distance) P-C4' energy: -23.730 flat angles C4'-P-C4' energy: -34.696 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -42.359 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: 9 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -533.372014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.372014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.025504 (E_RNA) where: Base-Base interactions energy: -396.865 where: short stacking energy: -152.617 Base-Backbone interact. energy: -0.476 local terms energy: -136.736113 where: bonds (distance) C4'-P energy: -22.343 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -26.036 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -40.041 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -499.761987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.761987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.049789 (E_RNA) where: Base-Base interactions energy: -376.830 where: short stacking energy: -143.378 Base-Backbone interact. energy: -0.003 local terms energy: -126.216692 where: bonds (distance) C4'-P energy: -17.309 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -27.581 flat angles P-C4'-P energy: -17.782 tors. eta vs tors. theta energy: -40.465 Dist. restrs. and SS energy: 3.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -471.364368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.364368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.619110 (E_RNA) where: Base-Base interactions energy: -354.126 where: short stacking energy: -125.437 Base-Backbone interact. energy: 7.590 local terms energy: -128.083407 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -22.566 flat angles C4'-P-C4' energy: -21.969 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -36.548 Dist. restrs. and SS energy: 3.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -460.013985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.013985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.200824 (E_RNA) where: Base-Base interactions energy: -336.459 where: short stacking energy: -121.625 Base-Backbone interact. energy: -0.872 local terms energy: -125.869868 where: bonds (distance) C4'-P energy: -18.772 bonds (distance) P-C4' energy: -30.422 flat angles C4'-P-C4' energy: -22.176 flat angles P-C4'-P energy: -18.619 tors. eta vs tors. theta energy: -35.881 Dist. restrs. and SS energy: 3.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -603.543369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.543369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.633455 (E_RNA) where: Base-Base interactions energy: -442.104 where: short stacking energy: -169.158 Base-Backbone interact. energy: -0.002 local terms energy: -161.528133 where: bonds (distance) C4'-P energy: -23.693 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -32.714 flat angles P-C4'-P energy: -24.046 tors. eta vs tors. theta energy: -51.961 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -588.422085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.422085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.657981 (E_RNA) where: Base-Base interactions energy: -429.397 where: short stacking energy: -165.273 Base-Backbone interact. energy: -0.001 local terms energy: -159.260164 where: bonds (distance) C4'-P energy: -23.714 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -35.104 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -50.616 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: 6 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -593.795066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.795066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.073727 (E_RNA) where: Base-Base interactions energy: -429.285 where: short stacking energy: -167.315 Base-Backbone interact. energy: -0.216 local terms energy: -164.573328 where: bonds (distance) C4'-P energy: -26.000 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -35.527 flat angles P-C4'-P energy: -26.172 tors. eta vs tors. theta energy: -49.447 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -572.268106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.268106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.583892 (E_RNA) where: Base-Base interactions energy: -416.111 where: short stacking energy: -157.164 Base-Backbone interact. energy: -0.260 local terms energy: -156.212966 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -31.140 flat angles P-C4'-P energy: -22.496 tors. eta vs tors. theta energy: -49.485 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: 1 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -574.271669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.715507 (E_RNA) where: Base-Base interactions energy: -421.633 where: short stacking energy: -167.449 Base-Backbone interact. energy: -0.002 local terms energy: -153.080510 where: bonds (distance) C4'-P energy: -23.316 bonds (distance) P-C4' energy: -27.853 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -19.830 tors. eta vs tors. theta energy: -48.459 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -545.644364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.644364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.195930 (E_RNA) where: Base-Base interactions energy: -405.927 where: short stacking energy: -152.063 Base-Backbone interact. energy: -0.227 local terms energy: -140.042190 where: bonds (distance) C4'-P energy: -22.657 bonds (distance) P-C4' energy: -23.414 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -26.777 tors. eta vs tors. theta energy: -41.546 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -527.537376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.537376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.950606 (E_RNA) where: Base-Base interactions energy: -386.869 where: short stacking energy: -141.008 Base-Backbone interact. energy: -0.179 local terms energy: -141.679859 where: bonds (distance) C4'-P energy: -21.138 bonds (distance) P-C4' energy: -23.753 flat angles C4'-P-C4' energy: -31.201 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -40.211 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.777 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -491.790495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.790495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.967943 (E_RNA) where: Base-Base interactions energy: -349.191 where: short stacking energy: -128.148 Base-Backbone interact. energy: 2.257 local terms energy: -148.033917 where: bonds (distance) C4'-P energy: -26.750 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -38.727 Dist. restrs. and SS energy: 3.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -488.088501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.088501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.788527 (E_RNA) where: Base-Base interactions energy: -362.202 where: short stacking energy: -134.691 Base-Backbone interact. energy: -0.497 local terms energy: -127.089400 where: bonds (distance) C4'-P energy: -22.864 bonds (distance) P-C4' energy: -20.609 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -17.481 tors. eta vs tors. theta energy: -36.932 Dist. restrs. and SS energy: 1.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -475.127744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.127744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.913671 (E_RNA) where: Base-Base interactions energy: -358.300 where: short stacking energy: -133.309 Base-Backbone interact. energy: 0.213 local terms energy: -125.826265 where: bonds (distance) C4'-P energy: -28.779 bonds (distance) P-C4' energy: -23.453 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -9.172 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 8.786 (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: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -591.316991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.316991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.179084 (E_RNA) where: Base-Base interactions energy: -429.466 where: short stacking energy: -168.481 Base-Backbone interact. energy: -0.123 local terms energy: -162.590155 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -32.481 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -24.463 tors. eta vs tors. theta energy: -51.090 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -590.676216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.676216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.892554 (E_RNA) where: Base-Base interactions energy: -433.211 where: short stacking energy: -164.665 Base-Backbone interact. energy: -0.002 local terms energy: -157.680116 where: bonds (distance) C4'-P energy: -32.279 bonds (distance) P-C4' energy: -21.145 flat angles C4'-P-C4' energy: -29.872 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -50.971 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: 6 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -581.690830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.690830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.990156 (E_RNA) where: Base-Base interactions energy: -424.547 where: short stacking energy: -164.950 Base-Backbone interact. energy: -0.004 local terms energy: -157.439075 where: bonds (distance) C4'-P energy: -21.548 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -52.669 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: 8 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -575.929791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.929791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.902905 (E_RNA) where: Base-Base interactions energy: -418.677 where: short stacking energy: -161.096 Base-Backbone interact. energy: -0.016 local terms energy: -158.209824 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -31.478 flat angles P-C4'-P energy: -20.776 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -565.120233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.120233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.396187 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -167.681 Base-Backbone interact. energy: -0.002 local terms energy: -143.101251 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -19.167 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -51.118 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: 10 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -544.593322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.593322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.511715 (E_RNA) where: Base-Base interactions energy: -396.909 where: short stacking energy: -144.085 Base-Backbone interact. energy: 1.576 local terms energy: -150.179042 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -28.692 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -21.687 tors. eta vs tors. theta energy: -43.114 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -522.233627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.233627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.787448 (E_RNA) where: Base-Base interactions energy: -395.971 where: short stacking energy: -152.781 Base-Backbone interact. energy: 0.178 local terms energy: -129.252531 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -24.984 flat angles C4'-P-C4' energy: -28.372 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -42.228 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.258 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -499.247033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.247033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.409977 (E_RNA) where: Base-Base interactions energy: -374.772 where: short stacking energy: -139.886 Base-Backbone interact. energy: 0.180 local terms energy: -126.817768 where: bonds (distance) C4'-P energy: -20.401 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -30.218 flat angles P-C4'-P energy: -15.015 tors. eta vs tors. theta energy: -33.738 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -476.690751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.690751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.991214 (E_RNA) where: Base-Base interactions energy: -371.375 where: short stacking energy: -138.996 Base-Backbone interact. energy: 0.290 local terms energy: -107.906339 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -17.438 flat angles C4'-P-C4' energy: -24.990 flat angles P-C4'-P energy: -11.928 tors. eta vs tors. theta energy: -35.134 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -460.134916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.134916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.120125 (E_RNA) where: Base-Base interactions energy: -352.341 where: short stacking energy: -132.025 Base-Backbone interact. energy: 1.029 local terms energy: -112.808008 where: bonds (distance) C4'-P energy: -20.608 bonds (distance) P-C4' energy: -16.524 flat angles C4'-P-C4' energy: -21.207 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -35.942 Dist. restrs. and SS energy: 3.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -597.131009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.131009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.407245 (E_RNA) where: Base-Base interactions energy: -431.545 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.002 local terms energy: -165.860003 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -26.228 tors. eta vs tors. theta energy: -50.882 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: 6 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -592.661157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.661157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.139795 (E_RNA) where: Base-Base interactions energy: -423.359 where: short stacking energy: -166.317 Base-Backbone interact. energy: -0.006 local terms energy: -169.775320 where: bonds (distance) C4'-P energy: -29.588 bonds (distance) P-C4' energy: -31.159 flat angles C4'-P-C4' energy: -33.544 flat angles P-C4'-P energy: -24.942 tors. eta vs tors. theta energy: -50.542 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: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -579.188186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.188186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.457291 (E_RNA) where: Base-Base interactions energy: -417.223 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.125 local terms energy: -162.109433 where: bonds (distance) C4'-P energy: -27.269 bonds (distance) P-C4' energy: -29.637 flat angles C4'-P-C4' energy: -32.290 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -49.627 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: 321 Temperature: 1.050000 Total energy: -577.469106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.469106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.789712 (E_RNA) where: Base-Base interactions energy: -428.400 where: short stacking energy: -167.544 Base-Backbone interact. energy: -0.004 local terms energy: -149.385633 where: bonds (distance) C4'-P energy: -21.648 bonds (distance) P-C4' energy: -25.540 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -21.102 tors. eta vs tors. theta energy: -51.139 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: 1 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -572.377269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.377269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.921970 (E_RNA) where: Base-Base interactions energy: -422.484 where: short stacking energy: -161.076 Base-Backbone interact. energy: -0.007 local terms energy: -150.472225 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -28.218 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.502 tors. eta vs tors. theta energy: -47.651 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -529.109051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.109051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.868593 (E_RNA) where: Base-Base interactions energy: -388.920 where: short stacking energy: -141.540 Base-Backbone interact. energy: 1.312 local terms energy: -142.470410 where: bonds (distance) C4'-P energy: -20.335 bonds (distance) P-C4' energy: -27.412 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -43.534 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -557.025879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.025879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.382243 (E_RNA) where: Base-Base interactions energy: -403.490 where: short stacking energy: -154.437 Base-Backbone interact. energy: -0.002 local terms energy: -153.889919 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -23.340 flat angles C4'-P-C4' energy: -30.795 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -485.145093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.145093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.082924 (E_RNA) where: Base-Base interactions energy: -351.526 where: short stacking energy: -124.983 Base-Backbone interact. energy: 0.543 local terms energy: -135.099682 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.119 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -15.684 tors. eta vs tors. theta energy: -36.345 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -482.052502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.052502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.645655 (E_RNA) where: Base-Base interactions energy: -356.909 where: short stacking energy: -131.089 Base-Backbone interact. energy: -0.042 local terms energy: -127.694979 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -23.531 flat angles C4'-P-C4' energy: -27.688 flat angles P-C4'-P energy: -13.802 tors. eta vs tors. theta energy: -38.417 Dist. restrs. and SS energy: 2.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -452.061598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.061598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.943089 (E_RNA) where: Base-Base interactions energy: -337.809 where: short stacking energy: -125.001 Base-Backbone interact. energy: 3.442 local terms energy: -121.576786 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -24.252 flat angles C4'-P-C4' energy: -26.453 flat angles P-C4'-P energy: -12.099 tors. eta vs tors. theta energy: -32.634 Dist. restrs. and SS energy: 3.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -603.630651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.630651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.053245 (E_RNA) where: Base-Base interactions energy: -431.534 where: short stacking energy: -166.858 Base-Backbone interact. energy: -0.002 local terms energy: -172.516556 where: bonds (distance) C4'-P energy: -28.263 bonds (distance) P-C4' energy: -32.406 flat angles C4'-P-C4' energy: -33.793 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -51.769 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -584.933289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.933289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.146645 (E_RNA) where: Base-Base interactions energy: -427.872 where: short stacking energy: -167.382 Base-Backbone interact. energy: -0.001 local terms energy: -157.273807 where: bonds (distance) C4'-P energy: -29.703 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -29.068 flat angles P-C4'-P energy: -18.398 tors. eta vs tors. theta energy: -50.040 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: 8 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -588.862910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.862910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.944198 (E_RNA) where: Base-Base interactions energy: -430.902 where: short stacking energy: -162.661 Base-Backbone interact. energy: -0.006 local terms energy: -158.035286 where: bonds (distance) C4'-P energy: -22.714 bonds (distance) P-C4' energy: -28.160 flat angles C4'-P-C4' energy: -34.330 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -47.383 Dist. restrs. and SS energy: 0.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -581.681338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.681338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.903372 (E_RNA) where: Base-Base interactions energy: -423.961 where: short stacking energy: -165.980 Base-Backbone interact. energy: -0.000 local terms energy: -157.941955 where: bonds (distance) C4'-P energy: -22.705 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -24.792 tors. eta vs tors. theta energy: -50.328 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: 5, replica: 1 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -570.990205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.990205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.237697 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.000 local terms energy: -156.248865 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -542.399517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.399517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.793699 (E_RNA) where: Base-Base interactions energy: -401.018 where: short stacking energy: -151.277 Base-Backbone interact. energy: -0.058 local terms energy: -142.676392 where: bonds (distance) C4'-P energy: -21.287 bonds (distance) P-C4' energy: -30.250 flat angles C4'-P-C4' energy: -27.402 flat angles P-C4'-P energy: -20.516 tors. eta vs tors. theta energy: -43.221 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -568.680893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.680893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.087899 (E_RNA) where: Base-Base interactions energy: -419.129 where: short stacking energy: -161.021 Base-Backbone interact. energy: -0.002 local terms energy: -149.956949 where: bonds (distance) C4'-P energy: -20.869 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -29.721 flat angles P-C4'-P energy: -23.738 tors. eta vs tors. theta energy: -49.831 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -486.504217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.504217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.755582 (E_RNA) where: Base-Base interactions energy: -364.881 where: short stacking energy: -134.317 Base-Backbone interact. energy: -0.104 local terms energy: -127.771322 where: bonds (distance) C4'-P energy: -18.941 bonds (distance) P-C4' energy: -24.270 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -23.003 tors. eta vs tors. theta energy: -36.852 Dist. restrs. and SS energy: 6.251 (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: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -493.517250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.517250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.762670 (E_RNA) where: Base-Base interactions energy: -364.297 where: short stacking energy: -133.221 Base-Backbone interact. energy: 1.256 local terms energy: -130.721651 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -21.378 flat angles P-C4'-P energy: -24.055 tors. eta vs tors. theta energy: -36.768 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -444.956293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.956293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.555871 (E_RNA) where: Base-Base interactions energy: -329.016 where: short stacking energy: -124.011 Base-Backbone interact. energy: -0.539 local terms energy: -123.999906 where: bonds (distance) C4'-P energy: -15.383 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -27.921 flat angles P-C4'-P energy: -15.997 tors. eta vs tors. theta energy: -36.607 Dist. restrs. and SS energy: 8.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -589.992574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.992574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.159593 (E_RNA) where: Base-Base interactions energy: -433.813 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.085 local terms energy: -156.261753 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -28.263 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -50.534 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: 8 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -590.498211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.498211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.684406 (E_RNA) where: Base-Base interactions energy: -421.456 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.399 local terms energy: -168.829630 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -34.071 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -49.647 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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -581.322844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.322844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.585891 (E_RNA) where: Base-Base interactions energy: -429.037 where: short stacking energy: -163.050 Base-Backbone interact. energy: -0.042 local terms energy: -152.506236 where: bonds (distance) C4'-P energy: -25.874 bonds (distance) P-C4' energy: -26.344 flat angles C4'-P-C4' energy: -29.782 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -49.016 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: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -576.927574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.927574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088261 (E_RNA) where: Base-Base interactions energy: -428.931 where: short stacking energy: -164.301 Base-Backbone interact. energy: -0.001 local terms energy: -148.156376 where: bonds (distance) C4'-P energy: -23.647 bonds (distance) P-C4' energy: -22.370 flat angles C4'-P-C4' energy: -29.668 flat angles P-C4'-P energy: -20.826 tors. eta vs tors. theta energy: -51.645 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -580.057649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.057649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.920942 (E_RNA) where: Base-Base interactions energy: -428.657 where: short stacking energy: -163.762 Base-Backbone interact. energy: -0.004 local terms energy: -152.259747 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -26.340 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -47.660 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -570.859105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.859105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.622736 (E_RNA) where: Base-Base interactions energy: -416.618 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.001 local terms energy: -155.003419 where: bonds (distance) C4'-P energy: -27.374 bonds (distance) P-C4' energy: -22.334 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -21.256 tors. eta vs tors. theta energy: -50.523 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -540.168067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.168067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.917917 (E_RNA) where: Base-Base interactions energy: -404.739 where: short stacking energy: -148.973 Base-Backbone interact. energy: 0.653 local terms energy: -137.164280 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -33.125 flat angles C4'-P-C4' energy: -26.627 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -39.999 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -502.960721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.960721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.020309 (E_RNA) where: Base-Base interactions energy: -382.330 where: short stacking energy: -133.243 Base-Backbone interact. energy: -0.187 local terms energy: -122.503153 where: bonds (distance) C4'-P energy: -20.201 bonds (distance) P-C4' energy: -25.193 flat angles C4'-P-C4' energy: -25.953 flat angles P-C4'-P energy: -15.971 tors. eta vs tors. theta energy: -35.185 Dist. restrs. and SS energy: 2.060 (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: 3 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -490.410098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.410098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.530944 (E_RNA) where: Base-Base interactions energy: -358.478 where: short stacking energy: -128.771 Base-Backbone interact. energy: -0.138 local terms energy: -133.914477 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -22.308 flat angles C4'-P-C4' energy: -31.393 flat angles P-C4'-P energy: -20.393 tors. eta vs tors. theta energy: -39.685 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -460.770292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.770292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.478599 (E_RNA) where: Base-Base interactions energy: -332.686 where: short stacking energy: -133.334 Base-Backbone interact. energy: -0.648 local terms energy: -134.144934 where: bonds (distance) C4'-P energy: -20.069 bonds (distance) P-C4' energy: -23.771 flat angles C4'-P-C4' energy: -27.280 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 6.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -602.645588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.645588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.891294 (E_RNA) where: Base-Base interactions energy: -436.426 where: short stacking energy: -165.324 Base-Backbone interact. energy: -0.012 local terms energy: -166.453024 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -30.671 flat angles C4'-P-C4' energy: -34.491 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -51.083 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: 8 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -596.592053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.592053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.157140 (E_RNA) where: Base-Base interactions energy: -429.014 where: short stacking energy: -166.924 Base-Backbone interact. energy: -0.123 local terms energy: -168.019554 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -32.507 flat angles P-C4'-P energy: -28.688 tors. eta vs tors. theta energy: -50.204 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: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -580.710647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.710647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.442009 (E_RNA) where: Base-Base interactions energy: -419.838 where: short stacking energy: -158.461 Base-Backbone interact. energy: -0.123 local terms energy: -161.480544 where: bonds (distance) C4'-P energy: -27.221 bonds (distance) P-C4' energy: -28.197 flat angles C4'-P-C4' energy: -34.771 flat angles P-C4'-P energy: -22.004 tors. eta vs tors. theta energy: -49.287 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: 4, replica: 1 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -576.445699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.445699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.801650 (E_RNA) where: Base-Base interactions energy: -429.635 where: short stacking energy: -160.036 Base-Backbone interact. energy: -0.001 local terms energy: -147.237366 where: bonds (distance) C4'-P energy: -18.978 bonds (distance) P-C4' energy: -20.409 flat angles C4'-P-C4' energy: -34.797 flat angles P-C4'-P energy: -23.835 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.072 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -571.542671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.542671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.902545 (E_RNA) where: Base-Base interactions energy: -422.366 where: short stacking energy: -164.988 Base-Backbone interact. energy: -0.001 local terms energy: -149.536025 where: bonds (distance) C4'-P energy: -23.616 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -30.693 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -50.151 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -565.648591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.648591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.160109 (E_RNA) where: Base-Base interactions energy: -407.676 where: short stacking energy: -155.234 Base-Backbone interact. energy: -0.414 local terms energy: -158.069950 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -21.614 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -527.034675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.034675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.893197 (E_RNA) where: Base-Base interactions energy: -392.731 where: short stacking energy: -141.294 Base-Backbone interact. energy: -0.184 local terms energy: -134.978065 where: bonds (distance) C4'-P energy: -21.160 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -39.885 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -520.869072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.869072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.679944 (E_RNA) where: Base-Base interactions energy: -389.105 where: short stacking energy: -144.381 Base-Backbone interact. energy: 0.096 local terms energy: -132.671662 where: bonds (distance) C4'-P energy: -26.208 bonds (distance) P-C4' energy: -23.687 flat angles C4'-P-C4' energy: -24.033 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -39.945 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -502.869908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.869908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.736296 (E_RNA) where: Base-Base interactions energy: -379.581 where: short stacking energy: -140.478 Base-Backbone interact. energy: 1.192 local terms energy: -126.346838 where: bonds (distance) C4'-P energy: -18.871 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -27.081 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -37.373 Dist. restrs. and SS energy: 1.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -452.073704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.073704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.535292 (E_RNA) where: Base-Base interactions energy: -330.617 where: short stacking energy: -119.736 Base-Backbone interact. energy: -0.122 local terms energy: -124.795846 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -18.311 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -17.684 tors. eta vs tors. theta energy: -34.823 Dist. restrs. and SS energy: 3.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -592.205863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.205863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.457896 (E_RNA) where: Base-Base interactions energy: -427.264 where: short stacking energy: -160.998 Base-Backbone interact. energy: -0.010 local terms energy: -165.183550 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -35.840 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -49.893 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: 8 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -591.073083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.073083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.284121 (E_RNA) where: Base-Base interactions energy: -433.799 where: short stacking energy: -166.637 Base-Backbone interact. energy: -0.000 local terms energy: -157.484837 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -23.269 flat angles C4'-P-C4' energy: -33.354 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -47.216 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -580.086876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.086876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.584261 (E_RNA) where: Base-Base interactions energy: -423.205 where: short stacking energy: -164.630 Base-Backbone interact. energy: -0.015 local terms energy: -157.363887 where: bonds (distance) C4'-P energy: -23.405 bonds (distance) P-C4' energy: -23.510 flat angles C4'-P-C4' energy: -33.159 flat angles P-C4'-P energy: -25.114 tors. eta vs tors. theta energy: -52.176 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: 1 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -582.833954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.833954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.402543 (E_RNA) where: Base-Base interactions energy: -418.406 where: short stacking energy: -165.573 Base-Backbone interact. energy: -0.001 local terms energy: -164.996003 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -25.861 tors. eta vs tors. theta energy: -51.668 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: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -569.284111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.284111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.807268 (E_RNA) where: Base-Base interactions energy: -425.910 where: short stacking energy: -162.933 Base-Backbone interact. energy: -0.001 local terms energy: -143.896730 where: bonds (distance) C4'-P energy: -17.663 bonds (distance) P-C4' energy: -23.938 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -23.510 tors. eta vs tors. theta energy: -48.489 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: 325 Temperature: 1.150000 Total energy: -565.410161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.410161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.805011 (E_RNA) where: Base-Base interactions energy: -414.027 where: short stacking energy: -156.978 Base-Backbone interact. energy: -0.003 local terms energy: -151.775514 where: bonds (distance) C4'-P energy: -27.551 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -18.090 tors. eta vs tors. theta energy: -49.077 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: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -508.454762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.454762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.233647 (E_RNA) where: Base-Base interactions energy: -382.638 where: short stacking energy: -139.203 Base-Backbone interact. energy: -0.135 local terms energy: -128.460598 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -22.216 flat angles C4'-P-C4' energy: -24.925 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -34.760 Dist. restrs. and SS energy: 2.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -502.395554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.395554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.987389 (E_RNA) where: Base-Base interactions energy: -370.838 where: short stacking energy: -134.568 Base-Backbone interact. energy: -0.099 local terms energy: -132.050690 where: bonds (distance) C4'-P energy: -26.287 bonds (distance) P-C4' energy: -26.343 flat angles C4'-P-C4' energy: -23.009 flat angles P-C4'-P energy: -20.424 tors. eta vs tors. theta energy: -35.988 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: 9 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -519.852980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.852980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.456459 (E_RNA) where: Base-Base interactions energy: -383.198 where: short stacking energy: -131.580 Base-Backbone interact. energy: -0.242 local terms energy: -138.556817 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -29.720 flat angles C4'-P-C4' energy: -26.549 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -40.475 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.541 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -439.300201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.300201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.474505 (E_RNA) where: Base-Base interactions energy: -343.453 where: short stacking energy: -120.110 Base-Backbone interact. energy: -0.852 local terms energy: -105.168818 where: bonds (distance) C4'-P energy: -13.271 bonds (distance) P-C4' energy: -21.161 flat angles C4'-P-C4' energy: -24.481 flat angles P-C4'-P energy: -12.483 tors. eta vs tors. theta energy: -33.772 Dist. restrs. and SS energy: 10.174 (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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -596.885683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.885683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.025008 (E_RNA) where: Base-Base interactions energy: -431.903 where: short stacking energy: -163.273 Base-Backbone interact. energy: -0.001 local terms energy: -165.121561 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -28.242 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -24.455 tors. eta vs tors. theta energy: -50.390 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: 326 Temperature: 0.950000 Total energy: -589.095790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.095790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.333894 (E_RNA) where: Base-Base interactions energy: -429.477 where: short stacking energy: -170.004 Base-Backbone interact. energy: -0.002 local terms energy: -159.855072 where: bonds (distance) C4'-P energy: -27.992 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -31.617 flat angles P-C4'-P energy: -22.198 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -596.876601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.876601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.097591 (E_RNA) where: Base-Base interactions energy: -434.897 where: short stacking energy: -168.860 Base-Backbone interact. energy: -0.001 local terms energy: -162.635082 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -27.002 flat angles C4'-P-C4' energy: -31.851 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.585 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -578.044279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.044279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.293865 (E_RNA) where: Base-Base interactions energy: -425.183 where: short stacking energy: -164.370 Base-Backbone interact. energy: -0.005 local terms energy: -153.106195 where: bonds (distance) C4'-P energy: -26.480 bonds (distance) P-C4' energy: -22.682 flat angles C4'-P-C4' energy: -33.225 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -48.591 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: 5, replica: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -570.052001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.052001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.547978 (E_RNA) where: Base-Base interactions energy: -418.206 where: short stacking energy: -162.947 Base-Backbone interact. energy: -0.075 local terms energy: -152.266458 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -26.163 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -47.077 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -568.694585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.694585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.243708 (E_RNA) where: Base-Base interactions energy: -414.638 where: short stacking energy: -160.865 Base-Backbone interact. energy: -0.001 local terms energy: -154.605244 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -22.122 flat angles C4'-P-C4' energy: -29.944 flat angles P-C4'-P energy: -27.161 tors. eta vs tors. theta energy: -49.967 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -521.340151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.340151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.287840 (E_RNA) where: Base-Base interactions energy: -386.108 where: short stacking energy: -142.063 Base-Backbone interact. energy: -0.021 local terms energy: -136.159372 where: bonds (distance) C4'-P energy: -20.585 bonds (distance) P-C4' energy: -27.381 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -17.099 tors. eta vs tors. theta energy: -39.010 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: 8, replica: 3 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -501.533889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.533889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.435719 (E_RNA) where: Base-Base interactions energy: -373.648 where: short stacking energy: -139.299 Base-Backbone interact. energy: -0.753 local terms energy: -128.034375 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -27.348 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -38.928 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -462.308329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.308329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.466818 (E_RNA) where: Base-Base interactions energy: -352.493 where: short stacking energy: -117.425 Base-Backbone interact. energy: -0.038 local terms energy: -112.936313 where: bonds (distance) C4'-P energy: -20.744 bonds (distance) P-C4' energy: -24.103 flat angles C4'-P-C4' energy: -24.841 flat angles P-C4'-P energy: -14.470 tors. eta vs tors. theta energy: -28.779 Dist. restrs. and SS energy: 3.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -512.170509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.170509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.968405 (E_RNA) where: Base-Base interactions energy: -386.567 where: short stacking energy: -139.724 Base-Backbone interact. energy: -0.115 local terms energy: -129.899358 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -21.509 flat angles C4'-P-C4' energy: -21.577 flat angles P-C4'-P energy: -17.480 tors. eta vs tors. theta energy: -39.072 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.613 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -601.840071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.840071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.680079 (E_RNA) where: Base-Base interactions energy: -431.423 where: short stacking energy: -167.484 Base-Backbone interact. energy: -0.001 local terms energy: -171.256381 where: bonds (distance) C4'-P energy: -30.731 bonds (distance) P-C4' energy: -26.270 flat angles C4'-P-C4' energy: -36.523 flat angles P-C4'-P energy: -26.133 tors. eta vs tors. theta energy: -51.599 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -594.535693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.535693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.709217 (E_RNA) where: Base-Base interactions energy: -430.873 where: short stacking energy: -167.088 Base-Backbone interact. energy: -0.042 local terms energy: -163.794690 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -33.381 flat angles P-C4'-P energy: -24.649 tors. eta vs tors. theta energy: -51.796 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: 6 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -585.354702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.354702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.845115 (E_RNA) where: Base-Base interactions energy: -431.502 where: short stacking energy: -171.248 Base-Backbone interact. energy: -0.042 local terms energy: -154.301777 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.749 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -48.771 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: 4, replica: 4 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -574.451165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.451165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.816909 (E_RNA) where: Base-Base interactions energy: -425.374 where: short stacking energy: -161.420 Base-Backbone interact. energy: -0.001 local terms energy: -149.442280 where: bonds (distance) C4'-P energy: -21.976 bonds (distance) P-C4' energy: -24.787 flat angles C4'-P-C4' energy: -29.408 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -581.469738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.469738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.524938 (E_RNA) where: Base-Base interactions energy: -416.162 where: short stacking energy: -160.005 Base-Backbone interact. energy: -0.213 local terms energy: -165.150365 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -30.805 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -51.557 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -582.363066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.363066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.670205 (E_RNA) where: Base-Base interactions energy: -419.752 where: short stacking energy: -164.155 Base-Backbone interact. energy: -0.002 local terms energy: -162.916525 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -29.363 flat angles C4'-P-C4' energy: -32.117 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: -49.776 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: 7 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -503.380057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.380057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.576325 (E_RNA) where: Base-Base interactions energy: -374.130 where: short stacking energy: -136.894 Base-Backbone interact. energy: 0.366 local terms energy: -132.813226 where: bonds (distance) C4'-P energy: -18.616 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -25.542 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -39.340 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: 8, replica: 3 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -495.759242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.759242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.745010 (E_RNA) where: Base-Base interactions energy: -357.324 where: short stacking energy: -132.497 Base-Backbone interact. energy: -0.768 local terms energy: -145.653240 where: bonds (distance) C4'-P energy: -29.259 bonds (distance) P-C4' energy: -27.307 flat angles C4'-P-C4' energy: -30.122 flat angles P-C4'-P energy: -18.464 tors. eta vs tors. theta energy: -40.501 Dist. restrs. and SS energy: 7.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -445.728173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.728173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.107709 (E_RNA) where: Base-Base interactions energy: -332.619 where: short stacking energy: -120.989 Base-Backbone interact. energy: -0.194 local terms energy: -116.294854 where: bonds (distance) C4'-P energy: -27.899 bonds (distance) P-C4' energy: -4.568 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -20.068 tors. eta vs tors. theta energy: -33.197 Dist. restrs. and SS energy: 3.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -497.050998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.050998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.104530 (E_RNA) where: Base-Base interactions energy: -363.112 where: short stacking energy: -136.508 Base-Backbone interact. energy: 0.945 local terms energy: -139.933103 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -25.758 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -37.150 Dist. restrs. and SS energy: 3.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.996 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -604.348640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.348640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.573042 (E_RNA) where: Base-Base interactions energy: -431.067 where: short stacking energy: -167.087 Base-Backbone interact. energy: -0.001 local terms energy: -173.505343 where: bonds (distance) C4'-P energy: -25.706 bonds (distance) P-C4' energy: -33.456 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -28.578 tors. eta vs tors. theta energy: -49.905 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -597.748314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.748314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.916378 (E_RNA) where: Base-Base interactions energy: -439.368 where: short stacking energy: -167.716 Base-Backbone interact. energy: -0.122 local terms energy: -158.426328 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -32.401 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -583.276229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.276229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.616624 (E_RNA) where: Base-Base interactions energy: -430.820 where: short stacking energy: -169.883 Base-Backbone interact. energy: -0.000 local terms energy: -152.796426 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -49.032 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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -589.676302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.676302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.784609 (E_RNA) where: Base-Base interactions energy: -432.328 where: short stacking energy: -169.438 Base-Backbone interact. energy: -0.001 local terms energy: -157.455993 where: bonds (distance) C4'-P energy: -23.618 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -52.197 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -575.299119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.299119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.580278 (E_RNA) where: Base-Base interactions energy: -423.919 where: short stacking energy: -164.194 Base-Backbone interact. energy: -0.244 local terms energy: -151.702088 where: bonds (distance) C4'-P energy: -25.133 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -48.112 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -560.678667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.678667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.766647 (E_RNA) where: Base-Base interactions energy: -409.162 where: short stacking energy: -159.649 Base-Backbone interact. energy: -0.462 local terms energy: -152.533679 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -22.878 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -47.225 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.391 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -497.117483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.117483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.677864 (E_RNA) where: Base-Base interactions energy: -373.246 where: short stacking energy: -137.813 Base-Backbone interact. energy: 0.148 local terms energy: -126.580100 where: bonds (distance) C4'-P energy: -20.563 bonds (distance) P-C4' energy: -23.202 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -21.693 tors. eta vs tors. theta energy: -34.498 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -496.209860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.209860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.322033 (E_RNA) where: Base-Base interactions energy: -365.732 where: short stacking energy: -134.501 Base-Backbone interact. energy: 0.799 local terms energy: -133.388688 where: bonds (distance) C4'-P energy: -22.364 bonds (distance) P-C4' energy: -24.687 flat angles C4'-P-C4' energy: -29.321 flat angles P-C4'-P energy: -20.038 tors. eta vs tors. theta energy: -36.978 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -519.978792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.978792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.527034 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -145.366 Base-Backbone interact. energy: -0.438 local terms energy: -125.603691 where: bonds (distance) C4'-P energy: -17.419 bonds (distance) P-C4' energy: -19.067 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -40.220 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.939 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -432.202421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.202421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.890205 (E_RNA) where: Base-Base interactions energy: -333.787 where: short stacking energy: -117.396 Base-Backbone interact. energy: -0.022 local terms energy: -105.081210 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -27.908 flat angles C4'-P-C4' energy: -20.164 flat angles P-C4'-P energy: -7.975 tors. eta vs tors. theta energy: -33.411 Dist. restrs. and SS energy: 6.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -596.544214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.544214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.946872 (E_RNA) where: Base-Base interactions energy: -437.383 where: short stacking energy: -167.991 Base-Backbone interact. energy: -0.004 local terms energy: -159.559307 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -28.937 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -49.661 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: 329 Temperature: 0.950000 Total energy: -595.290415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.290415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.810648 (E_RNA) where: Base-Base interactions energy: -431.383 where: short stacking energy: -167.141 Base-Backbone interact. energy: -0.629 local terms energy: -163.798819 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -25.938 flat angles C4'-P-C4' energy: -33.610 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -51.535 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: 3, replica: 8 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -583.266532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.266532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.711375 (E_RNA) where: Base-Base interactions energy: -421.589 where: short stacking energy: -160.656 Base-Backbone interact. energy: 0.435 local terms energy: -162.557801 where: bonds (distance) C4'-P energy: -28.096 bonds (distance) P-C4' energy: -28.883 flat angles C4'-P-C4' energy: -33.969 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -48.746 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -585.085880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.085880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.352873 (E_RNA) where: Base-Base interactions energy: -433.306 where: short stacking energy: -163.797 Base-Backbone interact. energy: -0.001 local terms energy: -152.045867 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -50.516 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: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -571.400367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.400367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.957990 (E_RNA) where: Base-Base interactions energy: -421.027 where: short stacking energy: -168.747 Base-Backbone interact. energy: -0.001 local terms energy: -152.404240 where: bonds (distance) C4'-P energy: -27.004 bonds (distance) P-C4' energy: -21.391 flat angles C4'-P-C4' energy: -30.802 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -49.432 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.474 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -555.809957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.809957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.190402 (E_RNA) where: Base-Base interactions energy: -408.908 where: short stacking energy: -152.680 Base-Backbone interact. energy: -0.049 local terms energy: -147.233898 where: bonds (distance) C4'-P energy: -23.204 bonds (distance) P-C4' energy: -21.394 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -47.709 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: 329 Temperature: 1.200000 Total energy: -506.659832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.659832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.156006 (E_RNA) where: Base-Base interactions energy: -372.791 where: short stacking energy: -135.677 Base-Backbone interact. energy: -0.041 local terms energy: -135.323408 where: bonds (distance) C4'-P energy: -23.684 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -26.613 flat angles P-C4'-P energy: -22.454 tors. eta vs tors. theta energy: -37.266 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -528.706148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.706148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.152076 (E_RNA) where: Base-Base interactions energy: -395.843 where: short stacking energy: -144.461 Base-Backbone interact. energy: 0.416 local terms energy: -133.724158 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -27.565 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: -41.880 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -490.384640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.384640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.298191 (E_RNA) where: Base-Base interactions energy: -381.408 where: short stacking energy: -135.702 Base-Backbone interact. energy: 3.379 local terms energy: -113.269125 where: bonds (distance) C4'-P energy: -18.025 bonds (distance) P-C4' energy: -20.833 flat angles C4'-P-C4' energy: -23.606 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -408.794844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.794844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.739545 (E_RNA) where: Base-Base interactions energy: -300.864 where: short stacking energy: -115.051 Base-Backbone interact. energy: -0.172 local terms energy: -114.704136 where: bonds (distance) C4'-P energy: -22.819 bonds (distance) P-C4' energy: -21.585 flat angles C4'-P-C4' energy: -24.563 flat angles P-C4'-P energy: -16.433 tors. eta vs tors. theta energy: -29.304 Dist. restrs. and SS energy: 6.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -595.467739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.467739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.846105 (E_RNA) where: Base-Base interactions energy: -432.008 where: short stacking energy: -163.821 Base-Backbone interact. energy: -0.001 local terms energy: -163.837960 where: bonds (distance) C4'-P energy: -20.337 bonds (distance) P-C4' energy: -29.824 flat angles C4'-P-C4' energy: -36.013 flat angles P-C4'-P energy: -27.841 tors. eta vs tors. theta energy: -49.822 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -586.093559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.093559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.405434 (E_RNA) where: Base-Base interactions energy: -433.793 where: short stacking energy: -165.345 Base-Backbone interact. energy: -0.001 local terms energy: -152.611063 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -28.740 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -49.959 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -590.566602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.566602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.704246 (E_RNA) where: Base-Base interactions energy: -432.747 where: short stacking energy: -168.394 Base-Backbone interact. energy: -0.003 local terms energy: -157.954215 where: bonds (distance) C4'-P energy: -25.438 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -27.621 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -588.213338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.213338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.272229 (E_RNA) where: Base-Base interactions energy: -428.165 where: short stacking energy: -166.135 Base-Backbone interact. energy: -0.015 local terms energy: -160.092657 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -32.952 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -49.881 Dist. restrs. and SS energy: 0.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -568.239039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.239039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.695592 (E_RNA) where: Base-Base interactions energy: -420.794 where: short stacking energy: -159.362 Base-Backbone interact. energy: -0.005 local terms energy: -147.896628 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -24.594 flat angles P-C4'-P energy: -20.610 tors. eta vs tors. theta energy: -48.203 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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -563.892600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.892600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.301526 (E_RNA) where: Base-Base interactions energy: -412.415 where: short stacking energy: -158.127 Base-Backbone interact. energy: -0.002 local terms energy: -152.282658 where: bonds (distance) C4'-P energy: -25.341 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -24.141 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -518.014708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.014708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.331096 (E_RNA) where: Base-Base interactions energy: -376.513 where: short stacking energy: -134.787 Base-Backbone interact. energy: 2.410 local terms energy: -146.228398 where: bonds (distance) C4'-P energy: -28.082 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -37.983 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -524.114337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.114337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.098129 (E_RNA) where: Base-Base interactions energy: -401.006 where: short stacking energy: -151.552 Base-Backbone interact. energy: 0.625 local terms energy: -125.894329 where: bonds (distance) C4'-P energy: -19.287 bonds (distance) P-C4' energy: -24.099 flat angles C4'-P-C4' energy: -26.052 flat angles P-C4'-P energy: -11.302 tors. eta vs tors. theta energy: -45.156 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -491.104407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.104407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.073573 (E_RNA) where: Base-Base interactions energy: -366.310 where: short stacking energy: -132.647 Base-Backbone interact. energy: 0.379 local terms energy: -126.141870 where: bonds (distance) C4'-P energy: -21.040 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -25.714 flat angles P-C4'-P energy: -16.203 tors. eta vs tors. theta energy: -36.410 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: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -408.563493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.563493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.820810 (E_RNA) where: Base-Base interactions energy: -306.055 where: short stacking energy: -103.028 Base-Backbone interact. energy: 0.199 local terms energy: -110.964858 where: bonds (distance) C4'-P energy: -21.250 bonds (distance) P-C4' energy: -14.244 flat angles C4'-P-C4' energy: -27.461 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -31.593 Dist. restrs. and SS energy: 8.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -599.810553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.810553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.030331 (E_RNA) where: Base-Base interactions energy: -435.639 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.000 local terms energy: -164.391140 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -26.344 tors. eta vs tors. theta energy: -49.851 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: 331 Temperature: 0.950000 Total energy: -583.652347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.652347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.409309 (E_RNA) where: Base-Base interactions energy: -422.931 where: short stacking energy: -163.035 Base-Backbone interact. energy: -0.000 local terms energy: -161.477895 where: bonds (distance) C4'-P energy: -26.038 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -27.995 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -578.769835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.769835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.345698 (E_RNA) where: Base-Base interactions energy: -424.019 where: short stacking energy: -162.989 Base-Backbone interact. energy: -0.000 local terms energy: -155.326684 where: bonds (distance) C4'-P energy: -23.877 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -34.677 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.483 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -581.406192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.406192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.933218 (E_RNA) where: Base-Base interactions energy: -417.440 where: short stacking energy: -160.027 Base-Backbone interact. energy: -0.001 local terms energy: -164.492411 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -29.956 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -24.217 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -561.507564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.507564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.824776 (E_RNA) where: Base-Base interactions energy: -417.607 where: short stacking energy: -158.601 Base-Backbone interact. energy: -0.008 local terms energy: -145.838027 where: bonds (distance) C4'-P energy: -25.779 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -18.682 tors. eta vs tors. theta energy: -47.250 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.628 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -518.618172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.618172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.361180 (E_RNA) where: Base-Base interactions energy: -380.305 where: short stacking energy: -140.302 Base-Backbone interact. energy: -0.204 local terms energy: -139.852340 where: bonds (distance) C4'-P energy: -28.606 bonds (distance) P-C4' energy: -27.874 flat angles C4'-P-C4' energy: -27.610 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -37.399 Dist. restrs. and SS energy: 1.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -539.318636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.318636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.783943 (E_RNA) where: Base-Base interactions energy: -402.476 where: short stacking energy: -154.559 Base-Backbone interact. energy: -0.005 local terms energy: -137.951011 where: bonds (distance) C4'-P energy: -25.912 bonds (distance) P-C4' energy: -25.195 flat angles C4'-P-C4' energy: -17.998 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -48.348 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -545.217325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.217325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.673501 (E_RNA) where: Base-Base interactions energy: -400.949 where: short stacking energy: -155.017 Base-Backbone interact. energy: -0.078 local terms energy: -144.646768 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -28.955 flat angles P-C4'-P energy: -11.518 tors. eta vs tors. theta energy: -49.020 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: 3 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -486.698844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.698844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.372358 (E_RNA) where: Base-Base interactions energy: -371.700 where: short stacking energy: -137.052 Base-Backbone interact. energy: -0.182 local terms energy: -119.489775 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -18.535 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -33.448 Dist. restrs. and SS energy: 4.674 (S_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: 331 Temperature: 1.350000 Total energy: -405.546742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.546742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.896098 (E_RNA) where: Base-Base interactions energy: -300.942 where: short stacking energy: -119.080 Base-Backbone interact. energy: -0.198 local terms energy: -112.756585 where: bonds (distance) C4'-P energy: -20.633 bonds (distance) P-C4' energy: -18.544 flat angles C4'-P-C4' energy: -25.271 flat angles P-C4'-P energy: -18.019 tors. eta vs tors. theta energy: -30.291 Dist. restrs. and SS energy: 8.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -594.787339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.787339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.144452 (E_RNA) where: Base-Base interactions energy: -430.618 where: short stacking energy: -163.385 Base-Backbone interact. energy: -0.124 local terms energy: -164.402354 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -27.280 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -26.371 tors. eta vs tors. theta energy: -49.173 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -585.354489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.354489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.621426 (E_RNA) where: Base-Base interactions energy: -430.024 where: short stacking energy: -169.381 Base-Backbone interact. energy: -0.001 local terms energy: -155.597240 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -582.957640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.957640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.141993 (E_RNA) where: Base-Base interactions energy: -423.631 where: short stacking energy: -160.221 Base-Backbone interact. energy: -0.002 local terms energy: -159.508925 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -27.847 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -579.160391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.160391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.108531 (E_RNA) where: Base-Base interactions energy: -413.732 where: short stacking energy: -164.856 Base-Backbone interact. energy: -0.001 local terms energy: -166.376391 where: bonds (distance) C4'-P energy: -30.548 bonds (distance) P-C4' energy: -28.344 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -50.217 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: 5, replica: 7 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -526.606902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.606902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.726157 (E_RNA) where: Base-Base interactions energy: -392.000 where: short stacking energy: -146.246 Base-Backbone interact. energy: 0.595 local terms energy: -137.321192 where: bonds (distance) C4'-P energy: -26.781 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 2.119 (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: 2 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -565.358938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.358938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.734046 (E_RNA) where: Base-Base interactions energy: -414.023 where: short stacking energy: -156.630 Base-Backbone interact. energy: -0.002 local terms energy: -152.121559 where: bonds (distance) C4'-P energy: -27.674 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -18.645 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.413 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -557.329903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.329903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.863214 (E_RNA) where: Base-Base interactions energy: -414.516 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.017 local terms energy: -143.329362 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -18.498 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -23.099 tors. eta vs tors. theta energy: -49.902 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: 332 Temperature: 1.250000 Total energy: -532.468514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.468514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.904621 (E_RNA) where: Base-Base interactions energy: -404.129 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.245 local terms energy: -128.530807 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -16.241 flat angles C4'-P-C4' energy: -28.108 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -46.534 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: 3 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -482.170845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.170845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.571413 (E_RNA) where: Base-Base interactions energy: -374.250 where: short stacking energy: -136.162 Base-Backbone interact. energy: 6.143 local terms energy: -115.463593 where: bonds (distance) C4'-P energy: -22.344 bonds (distance) P-C4' energy: -19.862 flat angles C4'-P-C4' energy: -17.079 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -35.054 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -420.366272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.366272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.107719 (E_RNA) where: Base-Base interactions energy: -302.419 where: short stacking energy: -111.516 Base-Backbone interact. energy: -0.301 local terms energy: -126.387574 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -23.059 flat angles C4'-P-C4' energy: -24.870 flat angles P-C4'-P energy: -18.110 tors. eta vs tors. theta energy: -33.767 Dist. restrs. and SS energy: 8.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -592.874396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.874396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.171373 (E_RNA) where: Base-Base interactions energy: -432.809 where: short stacking energy: -165.221 Base-Backbone interact. energy: -0.166 local terms energy: -160.196963 where: bonds (distance) C4'-P energy: -23.615 bonds (distance) P-C4' energy: -28.325 flat angles C4'-P-C4' energy: -32.869 flat angles P-C4'-P energy: -25.934 tors. eta vs tors. theta energy: -49.455 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: 1 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -589.604262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.604262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.832376 (E_RNA) where: Base-Base interactions energy: -427.923 where: short stacking energy: -167.182 Base-Backbone interact. energy: -0.001 local terms energy: -161.908087 where: bonds (distance) C4'-P energy: -27.165 bonds (distance) P-C4' energy: -28.051 flat angles C4'-P-C4' energy: -32.510 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -50.961 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: 333 Temperature: 1.000000 Total energy: -577.081534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.081534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.544321 (E_RNA) where: Base-Base interactions energy: -417.828 where: short stacking energy: -163.166 Base-Backbone interact. energy: -0.042 local terms energy: -159.674298 where: bonds (distance) C4'-P energy: -24.239 bonds (distance) P-C4' energy: -23.507 flat angles C4'-P-C4' energy: -33.639 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -51.003 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -590.062027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.062027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.494955 (E_RNA) where: Base-Base interactions energy: -423.347 where: short stacking energy: -162.932 Base-Backbone interact. energy: -0.000 local terms energy: -167.148019 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -28.059 flat angles C4'-P-C4' energy: -34.998 flat angles P-C4'-P energy: -26.154 tors. eta vs tors. theta energy: -50.059 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: 7 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -539.264223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.264223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.193749 (E_RNA) where: Base-Base interactions energy: -387.987 where: short stacking energy: -147.091 Base-Backbone interact. energy: -0.321 local terms energy: -151.885679 where: bonds (distance) C4'-P energy: -31.149 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.745 tors. eta vs tors. theta energy: -37.753 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -565.830127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.830127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.676099 (E_RNA) where: Base-Base interactions energy: -414.806 where: short stacking energy: -159.381 Base-Backbone interact. energy: -0.000 local terms energy: -151.869975 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -24.762 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -546.232886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.232886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.173145 (E_RNA) where: Base-Base interactions energy: -405.979 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.002 local terms energy: -142.220593 where: bonds (distance) C4'-P energy: -20.534 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -46.539 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.028 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -546.750160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.750160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.480546 (E_RNA) where: Base-Base interactions energy: -399.827 where: short stacking energy: -154.711 Base-Backbone interact. energy: -0.002 local terms energy: -147.651486 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -22.826 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -49.819 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -482.755234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.755234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.304628 (E_RNA) where: Base-Base interactions energy: -359.100 where: short stacking energy: -128.733 Base-Backbone interact. energy: 1.869 local terms energy: -128.073055 where: bonds (distance) C4'-P energy: -27.271 bonds (distance) P-C4' energy: -24.883 flat angles C4'-P-C4' energy: -26.897 flat angles P-C4'-P energy: -15.680 tors. eta vs tors. theta energy: -33.341 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -449.992357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.992357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.480117 (E_RNA) where: Base-Base interactions energy: -334.724 where: short stacking energy: -120.081 Base-Backbone interact. energy: 0.057 local terms energy: -121.812801 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -24.950 flat angles C4'-P-C4' energy: -24.133 flat angles P-C4'-P energy: -19.400 tors. eta vs tors. theta energy: -33.020 Dist. restrs. and SS energy: 6.488 (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: 4 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -600.915170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.915170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.093020 (E_RNA) where: Base-Base interactions energy: -435.182 where: short stacking energy: -166.714 Base-Backbone interact. energy: -0.000 local terms energy: -165.910129 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -30.928 flat angles C4'-P-C4' energy: -32.170 flat angles P-C4'-P energy: -26.210 tors. eta vs tors. theta energy: -50.431 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -585.313495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.313495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.637777 (E_RNA) where: Base-Base interactions energy: -428.445 where: short stacking energy: -164.529 Base-Backbone interact. energy: -0.001 local terms energy: -157.192600 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -28.754 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -570.560115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.560115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933040 (E_RNA) where: Base-Base interactions energy: -418.702 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.005 local terms energy: -152.226757 where: bonds (distance) C4'-P energy: -27.533 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -31.275 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -49.361 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: 8 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -575.925342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.925342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.579084 (E_RNA) where: Base-Base interactions energy: -421.584 where: short stacking energy: -164.580 Base-Backbone interact. energy: -0.018 local terms energy: -154.977094 where: bonds (distance) C4'-P energy: -28.612 bonds (distance) P-C4' energy: -25.440 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -581.536796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.536796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.621906 (E_RNA) where: Base-Base interactions energy: -421.635 where: short stacking energy: -157.560 Base-Backbone interact. energy: -0.018 local terms energy: -159.968203 where: bonds (distance) C4'-P energy: -29.839 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -50.206 Dist. restrs. and SS energy: 0.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -522.882158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.882158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.630290 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.661 local terms energy: -128.214351 where: bonds (distance) C4'-P energy: -24.132 bonds (distance) P-C4' energy: -18.152 flat angles C4'-P-C4' energy: -32.551 flat angles P-C4'-P energy: -15.598 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 2.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -550.722696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.722696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.239293 (E_RNA) where: Base-Base interactions energy: -410.713 where: short stacking energy: -152.892 Base-Backbone interact. energy: 2.880 local terms energy: -143.406389 where: bonds (distance) C4'-P energy: -22.154 bonds (distance) P-C4' energy: -22.434 flat angles C4'-P-C4' energy: -28.756 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: -50.850 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: 2 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -556.099105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.099105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.431327 (E_RNA) where: Base-Base interactions energy: -404.440 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.003 local terms energy: -151.987714 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -47.657 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: 3 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -483.077920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.077920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.725108 (E_RNA) where: Base-Base interactions energy: -353.184 where: short stacking energy: -122.650 Base-Backbone interact. energy: -0.275 local terms energy: -130.265618 where: bonds (distance) C4'-P energy: -22.042 bonds (distance) P-C4' energy: -25.794 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -15.154 tors. eta vs tors. theta energy: -38.881 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -458.408606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.408606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.303402 (E_RNA) where: Base-Base interactions energy: -338.355 where: short stacking energy: -135.631 Base-Backbone interact. energy: -1.172 local terms energy: -127.775964 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -16.625 flat angles P-C4'-P energy: -19.194 tors. eta vs tors. theta energy: -35.525 Dist. restrs. and SS energy: 8.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -601.775550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.775550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.038571 (E_RNA) where: Base-Base interactions energy: -431.273 where: short stacking energy: -169.467 Base-Backbone interact. energy: -0.001 local terms energy: -170.764295 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -32.084 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -24.881 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -588.928498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.928498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.186144 (E_RNA) where: Base-Base interactions energy: -431.173 where: short stacking energy: -160.312 Base-Backbone interact. energy: -0.012 local terms energy: -158.000993 where: bonds (distance) C4'-P energy: -23.780 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -22.081 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -580.631282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.631282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.958076 (E_RNA) where: Base-Base interactions energy: -420.698 where: short stacking energy: -159.010 Base-Backbone interact. energy: -0.014 local terms energy: -160.245727 where: bonds (distance) C4'-P energy: -23.657 bonds (distance) P-C4' energy: -34.215 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -24.299 tors. eta vs tors. theta energy: -47.913 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -581.220395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.220395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.299096 (E_RNA) where: Base-Base interactions energy: -419.663 where: short stacking energy: -162.250 Base-Backbone interact. energy: -0.291 local terms energy: -161.345176 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.151 flat angles C4'-P-C4' energy: -27.658 flat angles P-C4'-P energy: -23.086 tors. eta vs tors. theta energy: -52.482 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: 8 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -571.771032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.771032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.343796 (E_RNA) where: Base-Base interactions energy: -422.118 where: short stacking energy: -167.369 Base-Backbone interact. energy: -0.001 local terms energy: -152.137911 where: bonds (distance) C4'-P energy: -23.665 bonds (distance) P-C4' energy: -24.689 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.913 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -555.095071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.095071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.409180 (E_RNA) where: Base-Base interactions energy: -403.861 where: short stacking energy: -150.034 Base-Backbone interact. energy: -0.002 local terms energy: -152.561710 where: bonds (distance) C4'-P energy: -32.010 bonds (distance) P-C4' energy: -22.227 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.016 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -513.862571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.862571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.841436 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -140.746 Base-Backbone interact. energy: 0.992 local terms energy: -135.484028 where: bonds (distance) C4'-P energy: -22.189 bonds (distance) P-C4' energy: -22.147 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -37.444 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: 8, replica: 2 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -561.047318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.047318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.293588 (E_RNA) where: Base-Base interactions energy: -413.998 where: short stacking energy: -155.639 Base-Backbone interact. energy: -0.001 local terms energy: -147.294686 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -25.618 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -484.084299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.084299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.293397 (E_RNA) where: Base-Base interactions energy: -356.970 where: short stacking energy: -124.500 Base-Backbone interact. energy: 0.155 local terms energy: -130.478123 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -23.075 flat angles C4'-P-C4' energy: -27.627 flat angles P-C4'-P energy: -21.625 tors. eta vs tors. theta energy: -34.913 Dist. restrs. and SS energy: 3.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -491.376683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.376683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.775900 (E_RNA) where: Base-Base interactions energy: -365.976 where: short stacking energy: -133.619 Base-Backbone interact. energy: -0.046 local terms energy: -126.754146 where: bonds (distance) C4'-P energy: -23.511 bonds (distance) P-C4' energy: -16.338 flat angles C4'-P-C4' energy: -26.110 flat angles P-C4'-P energy: -16.051 tors. eta vs tors. theta energy: -44.745 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -603.809811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.809811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.066095 (E_RNA) where: Base-Base interactions energy: -432.837 where: short stacking energy: -172.282 Base-Backbone interact. energy: -0.242 local terms energy: -170.986955 where: bonds (distance) C4'-P energy: -28.048 bonds (distance) P-C4' energy: -28.219 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -52.764 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: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -591.792910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.792910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.057175 (E_RNA) where: Base-Base interactions energy: -426.165 where: short stacking energy: -157.901 Base-Backbone interact. energy: -0.002 local terms energy: -165.890897 where: bonds (distance) C4'-P energy: -31.327 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -51.772 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: 336 Temperature: 1.000000 Total energy: -593.842876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.842876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.075720 (E_RNA) where: Base-Base interactions energy: -430.017 where: short stacking energy: -165.872 Base-Backbone interact. energy: -0.001 local terms energy: -164.057425 where: bonds (distance) C4'-P energy: -28.850 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -31.406 flat angles P-C4'-P energy: -23.615 tors. eta vs tors. theta energy: -49.869 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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -570.007955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.007955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.266131 (E_RNA) where: Base-Base interactions energy: -412.621 where: short stacking energy: -159.572 Base-Backbone interact. energy: -0.002 local terms energy: -157.642491 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -49.252 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: 5, replica: 10 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -567.527241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.527241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.945359 (E_RNA) where: Base-Base interactions energy: -410.649 where: short stacking energy: -156.592 Base-Backbone interact. energy: 0.514 local terms energy: -159.118714 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -30.036 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -47.479 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -576.752380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.752380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.171145 (E_RNA) where: Base-Base interactions energy: -418.942 where: short stacking energy: -160.106 Base-Backbone interact. energy: -0.588 local terms energy: -157.640767 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -49.234 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: 336 Temperature: 1.200000 Total energy: -552.072837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.072837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.331357 (E_RNA) where: Base-Base interactions energy: -397.268 where: short stacking energy: -148.938 Base-Backbone interact. energy: -0.295 local terms energy: -154.769031 where: bonds (distance) C4'-P energy: -27.305 bonds (distance) P-C4' energy: -28.443 flat angles C4'-P-C4' energy: -29.738 flat angles P-C4'-P energy: -20.010 tors. eta vs tors. theta energy: -49.272 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -492.077673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.077673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.669337 (E_RNA) where: Base-Base interactions energy: -366.717 where: short stacking energy: -134.642 Base-Backbone interact. energy: -0.612 local terms energy: -128.340206 where: bonds (distance) C4'-P energy: -27.050 bonds (distance) P-C4' energy: -20.724 flat angles C4'-P-C4' energy: -25.816 flat angles P-C4'-P energy: -14.798 tors. eta vs tors. theta energy: -39.953 Dist. restrs. and SS energy: 3.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -538.841390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.841390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.561766 (E_RNA) where: Base-Base interactions energy: -405.982 where: short stacking energy: -152.459 Base-Backbone interact. energy: -0.007 local terms energy: -133.572794 where: bonds (distance) C4'-P energy: -16.129 bonds (distance) P-C4' energy: -25.400 flat angles C4'-P-C4' energy: -25.792 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -47.542 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -474.906325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.906325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.874608 (E_RNA) where: Base-Base interactions energy: -359.737 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.252 local terms energy: -119.885661 where: bonds (distance) C4'-P energy: -15.430 bonds (distance) P-C4' energy: -21.743 flat angles C4'-P-C4' energy: -29.187 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -37.564 Dist. restrs. and SS energy: 4.968 (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: 1 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -606.833627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.833627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.954011 (E_RNA) where: Base-Base interactions energy: -442.374 where: short stacking energy: -171.385 Base-Backbone interact. energy: -0.002 local terms energy: -164.578855 where: bonds (distance) C4'-P energy: -27.290 bonds (distance) P-C4' energy: -29.965 flat angles C4'-P-C4' energy: -33.674 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -50.367 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: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -592.053053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.053053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.431742 (E_RNA) where: Base-Base interactions energy: -426.801 where: short stacking energy: -163.839 Base-Backbone interact. energy: -0.002 local terms energy: -165.628654 where: bonds (distance) C4'-P energy: -30.123 bonds (distance) P-C4' energy: -29.807 flat angles C4'-P-C4' energy: -32.261 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -579.276416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.276416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.625973 (E_RNA) where: Base-Base interactions energy: -424.574 where: short stacking energy: -166.332 Base-Backbone interact. energy: -0.292 local terms energy: -154.760475 where: bonds (distance) C4'-P energy: -25.680 bonds (distance) P-C4' energy: -31.321 flat angles C4'-P-C4' energy: -29.635 flat angles P-C4'-P energy: -18.405 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -574.030027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.030027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.285983 (E_RNA) where: Base-Base interactions energy: -429.104 where: short stacking energy: -167.174 Base-Backbone interact. energy: -0.239 local terms energy: -145.956358 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -26.517 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -48.400 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -561.070780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.070780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.827682 (E_RNA) where: Base-Base interactions energy: -408.234 where: short stacking energy: -160.152 Base-Backbone interact. energy: -0.006 local terms energy: -153.587743 where: bonds (distance) C4'-P energy: -29.708 bonds (distance) P-C4' energy: -22.802 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -50.565 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: 6, replica: 2 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -555.634419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.634419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.941586 (E_RNA) where: Base-Base interactions energy: -392.562 where: short stacking energy: -152.492 Base-Backbone interact. energy: -0.005 local terms energy: -163.374130 where: bonds (distance) C4'-P energy: -27.659 bonds (distance) P-C4' energy: -32.333 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -49.352 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: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -562.756363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.756363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.671395 (E_RNA) where: Base-Base interactions energy: -412.938 where: short stacking energy: -156.597 Base-Backbone interact. energy: -0.002 local terms energy: -150.731622 where: bonds (distance) C4'-P energy: -27.199 bonds (distance) P-C4' energy: -21.103 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -22.635 tors. eta vs tors. theta energy: -49.070 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -546.764019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.764019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.610170 (E_RNA) where: Base-Base interactions energy: -400.250 where: short stacking energy: -161.235 Base-Backbone interact. energy: -0.480 local terms energy: -146.880308 where: bonds (distance) C4'-P energy: -24.394 bonds (distance) P-C4' energy: -25.465 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -50.515 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -487.235080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.235080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.216542 (E_RNA) where: Base-Base interactions energy: -358.939 where: short stacking energy: -131.084 Base-Backbone interact. energy: -0.466 local terms energy: -129.811763 where: bonds (distance) C4'-P energy: -20.456 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -29.595 flat angles P-C4'-P energy: -19.827 tors. eta vs tors. theta energy: -35.183 Dist. restrs. and SS energy: 1.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -476.313742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.313742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.426535 (E_RNA) where: Base-Base interactions energy: -351.529 where: short stacking energy: -131.394 Base-Backbone interact. energy: 2.211 local terms energy: -131.108775 where: bonds (distance) C4'-P energy: -21.770 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -17.970 tors. eta vs tors. theta energy: -39.932 Dist. restrs. and SS energy: 4.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -599.417463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.417463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.865633 (E_RNA) where: Base-Base interactions energy: -428.813 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.041 local terms energy: -171.011566 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.416 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -589.661847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.661847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.494278 (E_RNA) where: Base-Base interactions energy: -427.422 where: short stacking energy: -162.379 Base-Backbone interact. energy: -0.001 local terms energy: -163.070947 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -51.576 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -587.649012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.649012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.797541 (E_RNA) where: Base-Base interactions energy: -425.856 where: short stacking energy: -161.556 Base-Backbone interact. energy: -0.003 local terms energy: -161.939146 where: bonds (distance) C4'-P energy: -29.736 bonds (distance) P-C4' energy: -29.161 flat angles C4'-P-C4' energy: -29.855 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -47.642 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -590.284507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.284507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.788616 (E_RNA) where: Base-Base interactions energy: -425.948 where: short stacking energy: -164.087 Base-Backbone interact. energy: -0.125 local terms energy: -164.714950 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -25.470 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -24.615 tors. eta vs tors. theta energy: -50.033 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -574.249952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.249952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.479497 (E_RNA) where: Base-Base interactions energy: -424.491 where: short stacking energy: -162.672 Base-Backbone interact. energy: -0.005 local terms energy: -149.982830 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -20.616 tors. eta vs tors. theta energy: -49.120 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: 6 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -561.059194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.059194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.371909 (E_RNA) where: Base-Base interactions energy: -408.554 where: short stacking energy: -152.793 Base-Backbone interact. energy: -0.003 local terms energy: -152.814836 where: bonds (distance) C4'-P energy: -26.129 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -561.894359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.894359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.265011 (E_RNA) where: Base-Base interactions energy: -413.324 where: short stacking energy: -157.397 Base-Backbone interact. energy: -0.002 local terms energy: -148.938872 where: bonds (distance) C4'-P energy: -24.495 bonds (distance) P-C4' energy: -26.452 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -48.872 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: 8, replica: 5 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -556.165255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.165255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.559869 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -159.629 Base-Backbone interact. energy: -0.004 local terms energy: -146.850485 where: bonds (distance) C4'-P energy: -19.138 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -20.214 tors. eta vs tors. theta energy: -50.099 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -479.726292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.726292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.744563 (E_RNA) where: Base-Base interactions energy: -364.983 where: short stacking energy: -123.455 Base-Backbone interact. energy: -0.251 local terms energy: -115.510196 where: bonds (distance) C4'-P energy: -19.752 bonds (distance) P-C4' energy: -19.452 flat angles C4'-P-C4' energy: -23.392 flat angles P-C4'-P energy: -17.955 tors. eta vs tors. theta energy: -34.960 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: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -485.360091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.360091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.930294 (E_RNA) where: Base-Base interactions energy: -362.554 where: short stacking energy: -130.637 Base-Backbone interact. energy: -1.141 local terms energy: -122.234653 where: bonds (distance) C4'-P energy: -19.984 bonds (distance) P-C4' energy: -20.186 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -14.457 tors. eta vs tors. theta energy: -37.949 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -605.199995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.199995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.346316 (E_RNA) where: Base-Base interactions energy: -436.474 where: short stacking energy: -167.881 Base-Backbone interact. energy: -0.320 local terms energy: -168.552339 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -29.027 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -26.090 tors. eta vs tors. theta energy: -52.188 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -594.527468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.527468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.696893 (E_RNA) where: Base-Base interactions energy: -428.528 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.001 local terms energy: -166.168184 where: bonds (distance) C4'-P energy: -27.446 bonds (distance) P-C4' energy: -30.751 flat angles C4'-P-C4' energy: -34.093 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -590.798375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.798375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.911856 (E_RNA) where: Base-Base interactions energy: -441.795 where: short stacking energy: -174.979 Base-Backbone interact. energy: -0.001 local terms energy: -149.116245 where: bonds (distance) C4'-P energy: -21.497 bonds (distance) P-C4' energy: -19.435 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -48.841 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: 2 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -588.324499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.324499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.473309 (E_RNA) where: Base-Base interactions energy: -428.235 where: short stacking energy: -163.316 Base-Backbone interact. energy: -0.001 local terms energy: -160.237358 where: bonds (distance) C4'-P energy: -28.679 bonds (distance) P-C4' energy: -22.320 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -26.007 tors. eta vs tors. theta energy: -48.939 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: 5, replica: 10 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -577.865765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.865765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.286507 (E_RNA) where: Base-Base interactions energy: -422.227 where: short stacking energy: -160.802 Base-Backbone interact. energy: -0.335 local terms energy: -158.224996 where: bonds (distance) C4'-P energy: -21.985 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -32.981 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -48.393 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.501 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -560.959991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.959991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.737873 (E_RNA) where: Base-Base interactions energy: -413.828 where: short stacking energy: -163.970 Base-Backbone interact. energy: -0.211 local terms energy: -148.022682 where: bonds (distance) C4'-P energy: -25.379 bonds (distance) P-C4' energy: -23.230 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -20.901 tors. eta vs tors. theta energy: -48.691 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -550.639927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.639927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.823565 (E_RNA) where: Base-Base interactions energy: -394.075 where: short stacking energy: -151.855 Base-Backbone interact. energy: -0.005 local terms energy: -156.743497 where: bonds (distance) C4'-P energy: -25.528 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -25.437 tors. eta vs tors. theta energy: -49.938 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: 3 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -501.913429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.913429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.064779 (E_RNA) where: Base-Base interactions energy: -378.337 where: short stacking energy: -139.671 Base-Backbone interact. energy: 1.238 local terms energy: -126.965243 where: bonds (distance) C4'-P energy: -20.258 bonds (distance) P-C4' energy: -20.709 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -17.312 tors. eta vs tors. theta energy: -40.587 Dist. restrs. and SS energy: 2.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -540.080998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.080998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.566109 (E_RNA) where: Base-Base interactions energy: -407.121 where: short stacking energy: -156.564 Base-Backbone interact. energy: -0.081 local terms energy: -133.364000 where: bonds (distance) C4'-P energy: -16.755 bonds (distance) P-C4' energy: -14.417 flat angles C4'-P-C4' energy: -30.254 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -466.645985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.645985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.113989 (E_RNA) where: Base-Base interactions energy: -345.847 where: short stacking energy: -124.544 Base-Backbone interact. energy: -1.326 local terms energy: -122.940324 where: bonds (distance) C4'-P energy: -24.536 bonds (distance) P-C4' energy: -22.312 flat angles C4'-P-C4' energy: -21.809 flat angles P-C4'-P energy: -16.937 tors. eta vs tors. theta energy: -37.347 Dist. restrs. and SS energy: 3.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -596.281028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.281028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.501497 (E_RNA) where: Base-Base interactions energy: -436.954 where: short stacking energy: -168.729 Base-Backbone interact. energy: -0.001 local terms energy: -159.546175 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -32.801 flat angles P-C4'-P energy: -22.919 tors. eta vs tors. theta energy: -52.669 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: 1 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -594.258316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.258316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.466895 (E_RNA) where: Base-Base interactions energy: -431.575 where: short stacking energy: -164.165 Base-Backbone interact. energy: -0.000 local terms energy: -162.891514 where: bonds (distance) C4'-P energy: -26.563 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -587.013787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.013787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.416479 (E_RNA) where: Base-Base interactions energy: -417.999 where: short stacking energy: -159.197 Base-Backbone interact. energy: 3.070 local terms energy: -172.487761 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -30.803 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -53.118 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -577.026070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.026070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.285286 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -161.428 Base-Backbone interact. energy: -0.041 local terms energy: -156.192183 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -21.506 flat angles C4'-P-C4' energy: -32.138 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -51.708 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -582.666083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.666083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.103819 (E_RNA) where: Base-Base interactions energy: -420.790 where: short stacking energy: -165.902 Base-Backbone interact. energy: -0.004 local terms energy: -162.309720 where: bonds (distance) C4'-P energy: -26.278 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -49.924 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: 10 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -562.587307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.587307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.147359 (E_RNA) where: Base-Base interactions energy: -404.762 where: short stacking energy: -154.244 Base-Backbone interact. energy: -0.051 local terms energy: -158.353487 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -32.055 flat angles P-C4'-P energy: -24.714 tors. eta vs tors. theta energy: -50.508 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -505.106988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.106988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.923798 (E_RNA) where: Base-Base interactions energy: -371.994 where: short stacking energy: -139.150 Base-Backbone interact. energy: -0.978 local terms energy: -134.951514 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -23.347 flat angles C4'-P-C4' energy: -23.055 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -40.182 Dist. restrs. and SS energy: 2.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -553.560962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.560962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.012680 (E_RNA) where: Base-Base interactions energy: -410.143 where: short stacking energy: -163.784 Base-Backbone interact. energy: -0.047 local terms energy: -143.822507 where: bonds (distance) C4'-P energy: -18.186 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -25.808 flat angles P-C4'-P energy: -26.492 tors. eta vs tors. theta energy: -47.890 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -531.733346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.733346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.291456 (E_RNA) where: Base-Base interactions energy: -407.664 where: short stacking energy: -153.837 Base-Backbone interact. energy: -0.002 local terms energy: -124.625392 where: bonds (distance) C4'-P energy: -20.488 bonds (distance) P-C4' energy: -15.190 flat angles C4'-P-C4' energy: -25.979 flat angles P-C4'-P energy: -17.988 tors. eta vs tors. theta energy: -44.981 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: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -488.853813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.853813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.782149 (E_RNA) where: Base-Base interactions energy: -372.099 where: short stacking energy: -133.675 Base-Backbone interact. energy: -0.419 local terms energy: -118.264503 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -16.272 flat angles C4'-P-C4' energy: -21.852 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -38.591 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -591.129313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.129313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.366339 (E_RNA) where: Base-Base interactions energy: -426.480 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.041 local terms energy: -164.845731 where: bonds (distance) C4'-P energy: -28.430 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -32.050 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -598.278620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.278620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.008008 (E_RNA) where: Base-Base interactions energy: -431.255 where: short stacking energy: -171.417 Base-Backbone interact. energy: -0.003 local terms energy: -167.749311 where: bonds (distance) C4'-P energy: -27.017 bonds (distance) P-C4' energy: -26.992 flat angles C4'-P-C4' energy: -33.396 flat angles P-C4'-P energy: -28.716 tors. eta vs tors. theta energy: -51.629 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -585.213556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.213556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.551792 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -163.308 Base-Backbone interact. energy: -0.003 local terms energy: -162.937220 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -25.784 flat angles C4'-P-C4' energy: -34.279 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -51.642 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -581.066884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.066884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.519378 (E_RNA) where: Base-Base interactions energy: -423.341 where: short stacking energy: -166.658 Base-Backbone interact. energy: -0.000 local terms energy: -158.177793 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -585.315108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.315108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.947586 (E_RNA) where: Base-Base interactions energy: -424.754 where: short stacking energy: -166.996 Base-Backbone interact. energy: -0.004 local terms energy: -161.316792 where: bonds (distance) C4'-P energy: -23.959 bonds (distance) P-C4' energy: -30.748 flat angles C4'-P-C4' energy: -30.895 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -52.071 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.128 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -528.254868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.254868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.666070 (E_RNA) where: Base-Base interactions energy: -387.941 where: short stacking energy: -138.299 Base-Backbone interact. energy: -0.811 local terms energy: -139.913876 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -26.552 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -39.574 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: 10 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -546.559360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.559360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.973144 (E_RNA) where: Base-Base interactions energy: -407.671 where: short stacking energy: -154.291 Base-Backbone interact. energy: -0.078 local terms energy: -139.224934 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -25.771 flat angles C4'-P-C4' energy: -24.679 flat angles P-C4'-P energy: -18.679 tors. eta vs tors. theta energy: -46.442 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: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -542.801186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.801186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.379850 (E_RNA) where: Base-Base interactions energy: -407.942 where: short stacking energy: -153.096 Base-Backbone interact. energy: -0.063 local terms energy: -135.467296 where: bonds (distance) C4'-P energy: -24.450 bonds (distance) P-C4' energy: -21.187 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -19.702 tors. eta vs tors. theta energy: -45.680 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.093 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -532.721145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.721145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.231819 (E_RNA) where: Base-Base interactions energy: -403.525 where: short stacking energy: -155.387 Base-Backbone interact. energy: -0.003 local terms energy: -129.703177 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -16.104 flat angles C4'-P-C4' energy: -26.200 flat angles P-C4'-P energy: -16.227 tors. eta vs tors. theta energy: -47.810 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -490.107798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.107798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.899538 (E_RNA) where: Base-Base interactions energy: -359.043 where: short stacking energy: -130.950 Base-Backbone interact. energy: -0.189 local terms energy: -131.667676 where: bonds (distance) C4'-P energy: -25.759 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -30.863 flat angles P-C4'-P energy: -19.253 tors. eta vs tors. theta energy: -35.625 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -596.436132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.436132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.591108 (E_RNA) where: Base-Base interactions energy: -427.380 where: short stacking energy: -168.655 Base-Backbone interact. energy: -0.002 local terms energy: -169.209320 where: bonds (distance) C4'-P energy: -32.933 bonds (distance) P-C4' energy: -30.974 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.380 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: 1 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -592.567643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.567643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.851337 (E_RNA) where: Base-Base interactions energy: -429.895 where: short stacking energy: -168.374 Base-Backbone interact. energy: -0.001 local terms energy: -162.956061 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -25.464 flat angles C4'-P-C4' energy: -31.674 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -51.765 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: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -583.768565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.768565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.166131 (E_RNA) where: Base-Base interactions energy: -421.236 where: short stacking energy: -161.643 Base-Backbone interact. energy: -0.001 local terms energy: -162.928741 where: bonds (distance) C4'-P energy: -30.614 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -23.247 tors. eta vs tors. theta energy: -51.295 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: 9 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -582.430047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.430047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.796557 (E_RNA) where: Base-Base interactions energy: -419.697 where: short stacking energy: -165.092 Base-Backbone interact. energy: -0.003 local terms energy: -163.096528 where: bonds (distance) C4'-P energy: -20.445 bonds (distance) P-C4' energy: -31.179 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -51.574 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: 2 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -577.029970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.029970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.383228 (E_RNA) where: Base-Base interactions energy: -426.635 where: short stacking energy: -163.192 Base-Backbone interact. energy: -0.003 local terms energy: -150.840200 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -24.225 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -24.067 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -518.275981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.275981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.125472 (E_RNA) where: Base-Base interactions energy: -381.417 where: short stacking energy: -136.281 Base-Backbone interact. energy: 1.306 local terms energy: -140.013910 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -27.513 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -21.802 tors. eta vs tors. theta energy: -38.128 Dist. restrs. and SS energy: 1.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -546.211817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.211817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.092713 (E_RNA) where: Base-Base interactions energy: -401.966 where: short stacking energy: -155.824 Base-Backbone interact. energy: -0.002 local terms energy: -145.125324 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -27.541 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -554.854676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.854676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.057222 (E_RNA) where: Base-Base interactions energy: -406.407 where: short stacking energy: -149.092 Base-Backbone interact. energy: 0.426 local terms energy: -149.075333 where: bonds (distance) C4'-P energy: -26.868 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -16.764 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -538.679018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.679018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.543058 (E_RNA) where: Base-Base interactions energy: -398.037 where: short stacking energy: -154.117 Base-Backbone interact. energy: -0.290 local terms energy: -141.216209 where: bonds (distance) C4'-P energy: -23.491 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -47.324 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -477.100329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.100329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.472892 (E_RNA) where: Base-Base interactions energy: -363.101 where: short stacking energy: -130.635 Base-Backbone interact. energy: 4.926 local terms energy: -120.298143 where: bonds (distance) C4'-P energy: -22.791 bonds (distance) P-C4' energy: -14.927 flat angles C4'-P-C4' energy: -26.637 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -35.466 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -596.681974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.681974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.173583 (E_RNA) where: Base-Base interactions energy: -436.301 where: short stacking energy: -171.656 Base-Backbone interact. energy: -0.008 local terms energy: -160.865547 where: bonds (distance) C4'-P energy: -24.015 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -33.535 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -52.210 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: 2, replica: 1 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -593.938750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.938750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.064556 (E_RNA) where: Base-Base interactions energy: -433.910 where: short stacking energy: -167.754 Base-Backbone interact. energy: -0.001 local terms energy: -160.153503 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -30.078 flat angles C4'-P-C4' energy: -29.779 flat angles P-C4'-P energy: -24.515 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -580.988988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.988988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.116316 (E_RNA) where: Base-Base interactions energy: -432.651 where: short stacking energy: -171.099 Base-Backbone interact. energy: -0.000 local terms energy: -148.465019 where: bonds (distance) C4'-P energy: -17.741 bonds (distance) P-C4' energy: -25.436 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -22.263 tors. eta vs tors. theta energy: -50.900 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: 2 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -580.721472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.721472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.172671 (E_RNA) where: Base-Base interactions energy: -429.672 where: short stacking energy: -164.251 Base-Backbone interact. energy: -0.740 local terms energy: -150.761124 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -26.369 flat angles C4'-P-C4' energy: -33.658 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -49.597 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -577.529733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.529733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.177147 (E_RNA) where: Base-Base interactions energy: -415.254 where: short stacking energy: -162.722 Base-Backbone interact. energy: -0.001 local terms energy: -162.922914 where: bonds (distance) C4'-P energy: -28.670 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -51.590 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: 5 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -564.196068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.196068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.633777 (E_RNA) where: Base-Base interactions energy: -419.951 where: short stacking energy: -155.732 Base-Backbone interact. energy: -0.003 local terms energy: -145.060463 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -21.023 flat angles C4'-P-C4' energy: -23.950 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -48.558 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.380 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -521.861264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.861264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.707163 (E_RNA) where: Base-Base interactions energy: -389.142 where: short stacking energy: -143.920 Base-Backbone interact. energy: 0.415 local terms energy: -133.980366 where: bonds (distance) C4'-P energy: -22.186 bonds (distance) P-C4' energy: -24.052 flat angles C4'-P-C4' energy: -30.395 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -39.077 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -551.920330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.920330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.344888 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -151.805 Base-Backbone interact. energy: -0.104 local terms energy: -138.738641 where: bonds (distance) C4'-P energy: -21.328 bonds (distance) P-C4' energy: -17.860 flat angles C4'-P-C4' energy: -27.673 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -49.021 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: 6 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -539.425940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.425940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.822464 (E_RNA) where: Base-Base interactions energy: -406.232 where: short stacking energy: -146.506 Base-Backbone interact. energy: -0.010 local terms energy: -133.580908 where: bonds (distance) C4'-P energy: -20.412 bonds (distance) P-C4' energy: -14.538 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -47.118 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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -478.723705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.723705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.020915 (E_RNA) where: Base-Base interactions energy: -368.430 where: short stacking energy: -128.428 Base-Backbone interact. energy: 1.892 local terms energy: -115.482957 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -20.317 flat angles C4'-P-C4' energy: -24.633 flat angles P-C4'-P energy: -11.811 tors. eta vs tors. theta energy: -34.254 Dist. restrs. and SS energy: 3.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -604.886973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.886973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.143893 (E_RNA) where: Base-Base interactions energy: -432.587 where: short stacking energy: -165.636 Base-Backbone interact. energy: -0.001 local terms energy: -172.556118 where: bonds (distance) C4'-P energy: -30.756 bonds (distance) P-C4' energy: -31.243 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -51.872 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: 4 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -596.120469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.120469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.383564 (E_RNA) where: Base-Base interactions energy: -439.095 where: short stacking energy: -172.233 Base-Backbone interact. energy: -0.002 local terms energy: -157.286202 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -33.718 flat angles P-C4'-P energy: -23.382 tors. eta vs tors. theta energy: -50.206 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: 2 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -578.714229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.714229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.960144 (E_RNA) where: Base-Base interactions energy: -426.225 where: short stacking energy: -157.499 Base-Backbone interact. energy: -0.239 local terms energy: -152.496114 where: bonds (distance) C4'-P energy: -19.487 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -51.302 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -574.347771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.347771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.943969 (E_RNA) where: Base-Base interactions energy: -421.088 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.156 local terms energy: -153.699142 where: bonds (distance) C4'-P energy: -28.320 bonds (distance) P-C4' energy: -24.628 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -48.155 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: 5, replica: 9 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -577.540651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.540651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.841375 (E_RNA) where: Base-Base interactions energy: -425.757 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.001 local terms energy: -152.084037 where: bonds (distance) C4'-P energy: -22.202 bonds (distance) P-C4' energy: -27.915 flat angles C4'-P-C4' energy: -27.190 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -562.564388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.564388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.061098 (E_RNA) where: Base-Base interactions energy: -412.975 where: short stacking energy: -164.394 Base-Backbone interact. energy: -0.005 local terms energy: -150.081169 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -27.818 flat angles C4'-P-C4' energy: -32.083 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: -48.390 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: 10 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -557.378953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.378953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.303158 (E_RNA) where: Base-Base interactions energy: -418.412 where: short stacking energy: -165.878 Base-Backbone interact. energy: 0.945 local terms energy: -140.835568 where: bonds (distance) C4'-P energy: -14.511 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -20.749 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -510.760706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.760706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.405180 (E_RNA) where: Base-Base interactions energy: -381.159 where: short stacking energy: -143.543 Base-Backbone interact. energy: 1.506 local terms energy: -132.752876 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -27.772 flat angles P-C4'-P energy: -18.322 tors. eta vs tors. theta energy: -43.011 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -487.708210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.708210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.649053 (E_RNA) where: Base-Base interactions energy: -354.875 where: short stacking energy: -131.733 Base-Backbone interact. energy: 1.004 local terms energy: -137.778514 where: bonds (distance) C4'-P energy: -29.587 bonds (distance) P-C4' energy: -20.294 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -38.748 Dist. restrs. and SS energy: 3.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -549.164565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.164565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.479112 (E_RNA) where: Base-Base interactions energy: -402.637 where: short stacking energy: -158.729 Base-Backbone interact. energy: -0.125 local terms energy: -146.717489 where: bonds (distance) C4'-P energy: -23.544 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: -46.624 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -600.804456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.804456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.998268 (E_RNA) where: Base-Base interactions energy: -438.017 where: short stacking energy: -170.193 Base-Backbone interact. energy: -0.001 local terms energy: -162.980834 where: bonds (distance) C4'-P energy: -28.097 bonds (distance) P-C4' energy: -29.553 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -23.334 tors. eta vs tors. theta energy: -49.648 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -591.074317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.074317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.527271 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -161.264 Base-Backbone interact. energy: -0.001 local terms energy: -164.057413 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -23.873 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -578.159534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.159534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.574496 (E_RNA) where: Base-Base interactions energy: -420.223 where: short stacking energy: -160.983 Base-Backbone interact. energy: -0.004 local terms energy: -158.347099 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -50.682 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -570.947169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.947169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.311004 (E_RNA) where: Base-Base interactions energy: -418.014 where: short stacking energy: -159.992 Base-Backbone interact. energy: -0.001 local terms energy: -153.295790 where: bonds (distance) C4'-P energy: -26.040 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -46.393 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -562.497935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.497935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.661495 (E_RNA) where: Base-Base interactions energy: -417.611 where: short stacking energy: -151.116 Base-Backbone interact. energy: -0.422 local terms energy: -144.628404 where: bonds (distance) C4'-P energy: -24.274 bonds (distance) P-C4' energy: -26.374 flat angles C4'-P-C4' energy: -27.714 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -48.171 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -564.040591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.040591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.529961 (E_RNA) where: Base-Base interactions energy: -419.233 where: short stacking energy: -162.761 Base-Backbone interact. energy: -0.019 local terms energy: -145.277867 where: bonds (distance) C4'-P energy: -24.233 bonds (distance) P-C4' energy: -25.067 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -14.056 tors. eta vs tors. theta energy: -51.228 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: 7, replica: 10 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -534.632438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.632438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.842270 (E_RNA) where: Base-Base interactions energy: -407.896 where: short stacking energy: -154.034 Base-Backbone interact. energy: -0.184 local terms energy: -127.762468 where: bonds (distance) C4'-P energy: -24.627 bonds (distance) P-C4' energy: -12.809 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -19.195 tors. eta vs tors. theta energy: -45.688 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -498.905687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.905687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.288249 (E_RNA) where: Base-Base interactions energy: -390.820 where: short stacking energy: -139.381 Base-Backbone interact. energy: 2.449 local terms energy: -110.917162 where: bonds (distance) C4'-P energy: -16.516 bonds (distance) P-C4' energy: -18.556 flat angles C4'-P-C4' energy: -22.397 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -35.806 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: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -494.667939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.667939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.678668 (E_RNA) where: Base-Base interactions energy: -360.881 where: short stacking energy: -133.628 Base-Backbone interact. energy: -0.688 local terms energy: -137.109533 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 4.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -535.465651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.465651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.628973 (E_RNA) where: Base-Base interactions energy: -405.505 where: short stacking energy: -147.940 Base-Backbone interact. energy: -0.575 local terms energy: -129.549223 where: bonds (distance) C4'-P energy: -13.516 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -22.941 tors. eta vs tors. theta energy: -47.166 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: 1, replica: 1 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -594.497998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.497998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.986243 (E_RNA) where: Base-Base interactions energy: -431.704 where: short stacking energy: -172.421 Base-Backbone interact. energy: -0.004 local terms energy: -163.279143 where: bonds (distance) C4'-P energy: -29.523 bonds (distance) P-C4' energy: -26.029 flat angles C4'-P-C4' energy: -33.074 flat angles P-C4'-P energy: -25.802 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -589.432228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.432228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.916302 (E_RNA) where: Base-Base interactions energy: -422.314 where: short stacking energy: -160.043 Base-Backbone interact. energy: -0.002 local terms energy: -167.600377 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.688 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -588.961897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.961897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.261777 (E_RNA) where: Base-Base interactions energy: -425.323 where: short stacking energy: -163.508 Base-Backbone interact. energy: -0.002 local terms energy: -163.936910 where: bonds (distance) C4'-P energy: -25.953 bonds (distance) P-C4' energy: -32.419 flat angles C4'-P-C4' energy: -29.838 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -579.983431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.983431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.337026 (E_RNA) where: Base-Base interactions energy: -427.760 where: short stacking energy: -167.124 Base-Backbone interact. energy: -0.000 local terms energy: -152.576257 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -24.986 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -21.243 tors. eta vs tors. theta energy: -48.722 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: 5 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -552.481108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.481108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.888893 (E_RNA) where: Base-Base interactions energy: -403.703 where: short stacking energy: -149.123 Base-Backbone interact. energy: -0.005 local terms energy: -149.181599 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -562.824762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.824762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.412887 (E_RNA) where: Base-Base interactions energy: -409.240 where: short stacking energy: -159.543 Base-Backbone interact. energy: -0.001 local terms energy: -154.172472 where: bonds (distance) C4'-P energy: -23.176 bonds (distance) P-C4' energy: -24.799 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -49.102 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: 3 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -510.722594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.722594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.425831 (E_RNA) where: Base-Base interactions energy: -382.291 where: short stacking energy: -135.006 Base-Backbone interact. energy: 0.086 local terms energy: -129.221142 where: bonds (distance) C4'-P energy: -16.588 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -41.141 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -532.893437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.893437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.601910 (E_RNA) where: Base-Base interactions energy: -391.479 where: short stacking energy: -152.325 Base-Backbone interact. energy: -0.042 local terms energy: -142.081335 where: bonds (distance) C4'-P energy: -21.586 bonds (distance) P-C4' energy: -29.228 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -45.161 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -539.466784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.466784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.751019 (E_RNA) where: Base-Base interactions energy: -409.799 where: short stacking energy: -157.069 Base-Backbone interact. energy: -0.159 local terms energy: -129.792987 where: bonds (distance) C4'-P energy: -13.696 bonds (distance) P-C4' energy: -15.574 flat angles C4'-P-C4' energy: -33.725 flat angles P-C4'-P energy: -17.348 tors. eta vs tors. theta energy: -49.449 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -459.780451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.780451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.689641 (E_RNA) where: Base-Base interactions energy: -361.176 where: short stacking energy: -133.372 Base-Backbone interact. energy: 2.259 local terms energy: -101.771907 where: bonds (distance) C4'-P energy: -23.494 bonds (distance) P-C4' energy: -20.268 flat angles C4'-P-C4' energy: -21.432 flat angles P-C4'-P energy: -3.377 tors. eta vs tors. theta energy: -33.201 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -599.621024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.621024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.072388 (E_RNA) where: Base-Base interactions energy: -436.053 where: short stacking energy: -171.692 Base-Backbone interact. energy: -0.242 local terms energy: -163.776980 where: bonds (distance) C4'-P energy: -29.129 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -29.418 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -582.085700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.085700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.294594 (E_RNA) where: Base-Base interactions energy: -420.993 where: short stacking energy: -161.214 Base-Backbone interact. energy: -0.001 local terms energy: -161.300433 where: bonds (distance) C4'-P energy: -26.119 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -32.298 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.778 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: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -584.563989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.563989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.186618 (E_RNA) where: Base-Base interactions energy: -425.258 where: short stacking energy: -162.928 Base-Backbone interact. energy: -0.002 local terms energy: -159.926389 where: bonds (distance) C4'-P energy: -26.447 bonds (distance) P-C4' energy: -29.045 flat angles C4'-P-C4' energy: -30.849 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -581.845269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.845269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.357829 (E_RNA) where: Base-Base interactions energy: -419.305 where: short stacking energy: -167.788 Base-Backbone interact. energy: -0.124 local terms energy: -162.929038 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -32.287 flat angles P-C4'-P energy: -27.815 tors. eta vs tors. theta energy: -49.851 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -568.404234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.404234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.004587 (E_RNA) where: Base-Base interactions energy: -410.728 where: short stacking energy: -160.433 Base-Backbone interact. energy: -0.709 local terms energy: -157.566993 where: bonds (distance) C4'-P energy: -30.084 bonds (distance) P-C4' energy: -28.624 flat angles C4'-P-C4' energy: -31.213 flat angles P-C4'-P energy: -19.791 tors. eta vs tors. theta energy: -47.855 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -560.411953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.411953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.612949 (E_RNA) where: Base-Base interactions energy: -417.921 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.289 local terms energy: -142.403234 where: bonds (distance) C4'-P energy: -22.008 bonds (distance) P-C4' energy: -18.157 flat angles C4'-P-C4' energy: -33.733 flat angles P-C4'-P energy: -17.962 tors. eta vs tors. theta energy: -50.543 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: 3 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -514.838391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.838391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.271681 (E_RNA) where: Base-Base interactions energy: -381.337 where: short stacking energy: -141.539 Base-Backbone interact. energy: 2.622 local terms energy: -136.556087 where: bonds (distance) C4'-P energy: -22.890 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -29.479 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -39.318 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -539.923092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.923092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.134977 (E_RNA) where: Base-Base interactions energy: -399.090 where: short stacking energy: -153.127 Base-Backbone interact. energy: -0.043 local terms energy: -141.001587 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -23.176 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -17.056 tors. eta vs tors. theta energy: -44.836 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: 9, replica: 10 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -521.412969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.412969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.046894 (E_RNA) where: Base-Base interactions energy: -393.336 where: short stacking energy: -143.246 Base-Backbone interact. energy: -0.011 local terms energy: -128.699818 where: bonds (distance) C4'-P energy: -14.599 bonds (distance) P-C4' energy: -20.912 flat angles C4'-P-C4' energy: -27.170 flat angles P-C4'-P energy: -19.622 tors. eta vs tors. theta energy: -46.396 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -484.844369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.844369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.774000 (E_RNA) where: Base-Base interactions energy: -360.257 where: short stacking energy: -135.061 Base-Backbone interact. energy: -1.285 local terms energy: -126.232620 where: bonds (distance) C4'-P energy: -22.667 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -29.725 flat angles P-C4'-P energy: -21.383 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -591.643842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.643842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.049391 (E_RNA) where: Base-Base interactions energy: -431.024 where: short stacking energy: -171.723 Base-Backbone interact. energy: -0.005 local terms energy: -161.184362 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -22.996 tors. eta vs tors. theta energy: -50.932 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.164 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -602.250651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.250651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.312841 (E_RNA) where: Base-Base interactions energy: -431.924 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.001 local terms energy: -170.388114 where: bonds (distance) C4'-P energy: -32.300 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -26.336 tors. eta vs tors. theta energy: -51.910 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: 4 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -587.029766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.029766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.140059 (E_RNA) where: Base-Base interactions energy: -434.575 where: short stacking energy: -166.201 Base-Backbone interact. energy: -0.002 local terms energy: -152.562802 where: bonds (distance) C4'-P energy: -24.424 bonds (distance) P-C4' energy: -26.039 flat angles C4'-P-C4' energy: -27.760 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -581.860795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.860795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.991001 (E_RNA) where: Base-Base interactions energy: -421.538 where: short stacking energy: -162.831 Base-Backbone interact. energy: -0.003 local terms energy: -161.295048 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -26.400 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -51.667 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.845 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -570.375653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.375653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.706509 (E_RNA) where: Base-Base interactions energy: -413.951 where: short stacking energy: -158.276 Base-Backbone interact. energy: -0.001 local terms energy: -156.754613 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -23.002 flat angles C4'-P-C4' energy: -32.174 flat angles P-C4'-P energy: -22.685 tors. eta vs tors. theta energy: -51.798 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: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -562.150092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.150092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.701838 (E_RNA) where: Base-Base interactions energy: -409.197 where: short stacking energy: -157.323 Base-Backbone interact. energy: -0.167 local terms energy: -153.338411 where: bonds (distance) C4'-P energy: -21.429 bonds (distance) P-C4' energy: -27.312 flat angles C4'-P-C4' energy: -34.099 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -48.028 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -549.705819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.705819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.936329 (E_RNA) where: Base-Base interactions energy: -410.034 where: short stacking energy: -155.153 Base-Backbone interact. energy: -0.003 local terms energy: -139.900042 where: bonds (distance) C4'-P energy: -22.383 bonds (distance) P-C4' energy: -23.627 flat angles C4'-P-C4' energy: -28.762 flat angles P-C4'-P energy: -16.219 tors. eta vs tors. theta energy: -48.909 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -515.662089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.662089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.104538 (E_RNA) where: Base-Base interactions energy: -378.152 where: short stacking energy: -139.958 Base-Backbone interact. energy: -0.836 local terms energy: -137.116648 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -22.352 flat angles C4'-P-C4' energy: -23.126 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -40.697 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -520.098037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.098037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.775931 (E_RNA) where: Base-Base interactions energy: -395.650 where: short stacking energy: -151.399 Base-Backbone interact. energy: -0.149 local terms energy: -124.976500 where: bonds (distance) C4'-P energy: -20.249 bonds (distance) P-C4' energy: -13.581 flat angles C4'-P-C4' energy: -28.388 flat angles P-C4'-P energy: -16.297 tors. eta vs tors. theta energy: -46.462 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -486.181671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.181671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.612101 (E_RNA) where: Base-Base interactions energy: -350.497 where: short stacking energy: -130.029 Base-Backbone interact. energy: 1.594 local terms energy: -140.709817 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -26.277 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -36.786 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -592.477901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.477901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.662249 (E_RNA) where: Base-Base interactions energy: -435.186 where: short stacking energy: -166.855 Base-Backbone interact. energy: -0.002 local terms energy: -157.660876 where: bonds (distance) C4'-P energy: -28.099 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -30.120 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -50.783 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -598.698359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.698359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.826365 (E_RNA) where: Base-Base interactions energy: -433.293 where: short stacking energy: -166.001 Base-Backbone interact. energy: -0.000 local terms energy: -165.533349 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -32.809 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -51.073 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -580.773659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.773659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.850454 (E_RNA) where: Base-Base interactions energy: -427.232 where: short stacking energy: -164.600 Base-Backbone interact. energy: -0.003 local terms energy: -153.615740 where: bonds (distance) C4'-P energy: -24.816 bonds (distance) P-C4' energy: -21.691 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -25.511 tors. eta vs tors. theta energy: -50.162 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: 5 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -591.567279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.567279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.850648 (E_RNA) where: Base-Base interactions energy: -423.988 where: short stacking energy: -162.060 Base-Backbone interact. energy: -0.003 local terms energy: -167.860130 where: bonds (distance) C4'-P energy: -30.490 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -50.780 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: 349 Temperature: 1.100000 Total energy: -586.308301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.308301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.666006 (E_RNA) where: Base-Base interactions energy: -422.867 where: short stacking energy: -163.160 Base-Backbone interact. energy: -0.003 local terms energy: -163.796682 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -27.014 flat angles C4'-P-C4' energy: -31.579 flat angles P-C4'-P energy: -25.598 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -563.116527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.116527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.463442 (E_RNA) where: Base-Base interactions energy: -412.414 where: short stacking energy: -159.956 Base-Backbone interact. energy: -0.055 local terms energy: -150.994244 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -27.690 flat angles C4'-P-C4' energy: -28.984 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -49.243 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: 7, replica: 6 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -557.594259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.594259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.703611 (E_RNA) where: Base-Base interactions energy: -405.618 where: short stacking energy: -160.400 Base-Backbone interact. energy: -0.007 local terms energy: -153.831966 where: bonds (distance) C4'-P energy: -33.420 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -18.956 tors. eta vs tors. theta energy: -47.725 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.754 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -533.059578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.059578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.499018 (E_RNA) where: Base-Base interactions energy: -394.278 where: short stacking energy: -145.475 Base-Backbone interact. energy: -0.053 local terms energy: -139.167943 where: bonds (distance) C4'-P energy: -21.265 bonds (distance) P-C4' energy: -29.858 flat angles C4'-P-C4' energy: -26.843 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -48.515 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -506.299203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.299203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.347763 (E_RNA) where: Base-Base interactions energy: -375.826 where: short stacking energy: -144.245 Base-Backbone interact. energy: 3.145 local terms energy: -135.666603 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -22.658 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -21.137 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -480.097420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.097420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.545612 (E_RNA) where: Base-Base interactions energy: -361.861 where: short stacking energy: -135.031 Base-Backbone interact. energy: -1.083 local terms energy: -119.601258 where: bonds (distance) C4'-P energy: -16.312 bonds (distance) P-C4' energy: -18.630 flat angles C4'-P-C4' energy: -23.782 flat angles P-C4'-P energy: -16.979 tors. eta vs tors. theta energy: -43.898 Dist. restrs. and SS energy: 2.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -597.513455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.513455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.721253 (E_RNA) where: Base-Base interactions energy: -433.950 where: short stacking energy: -168.316 Base-Backbone interact. energy: -0.001 local terms energy: -163.771090 where: bonds (distance) C4'-P energy: -30.446 bonds (distance) P-C4' energy: -27.272 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -50.127 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: 2 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -581.227536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.227536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.337378 (E_RNA) where: Base-Base interactions energy: -426.267 where: short stacking energy: -162.426 Base-Backbone interact. energy: -0.011 local terms energy: -155.058789 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -31.202 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -589.665990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.665990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.229042 (E_RNA) where: Base-Base interactions energy: -426.081 where: short stacking energy: -165.649 Base-Backbone interact. energy: -0.238 local terms energy: -163.909658 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -34.002 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -51.440 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -581.636316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.636316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.201902 (E_RNA) where: Base-Base interactions energy: -423.530 where: short stacking energy: -160.311 Base-Backbone interact. energy: -0.158 local terms energy: -158.513423 where: bonds (distance) C4'-P energy: -27.096 bonds (distance) P-C4' energy: -29.076 flat angles C4'-P-C4' energy: -28.785 flat angles P-C4'-P energy: -23.705 tors. eta vs tors. theta energy: -49.852 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: 350 Temperature: 1.100000 Total energy: -569.700198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.700198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.250901 (E_RNA) where: Base-Base interactions energy: -425.887 where: short stacking energy: -163.954 Base-Backbone interact. energy: -0.017 local terms energy: -144.346909 where: bonds (distance) C4'-P energy: -20.576 bonds (distance) P-C4' energy: -21.444 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -24.490 tors. eta vs tors. theta energy: -49.722 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -578.661234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.661234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.231664 (E_RNA) where: Base-Base interactions energy: -430.847 where: short stacking energy: -164.226 Base-Backbone interact. energy: -0.241 local terms energy: -148.144411 where: bonds (distance) C4'-P energy: -24.968 bonds (distance) P-C4' energy: -23.504 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -15.343 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -543.789817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.789817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.108895 (E_RNA) where: Base-Base interactions energy: -397.229 where: short stacking energy: -151.265 Base-Backbone interact. energy: -0.008 local terms energy: -146.871969 where: bonds (distance) C4'-P energy: -18.008 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -20.796 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -544.938490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.938490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.316659 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -157.309 Base-Backbone interact. energy: -0.031 local terms energy: -136.666645 where: bonds (distance) C4'-P energy: -21.247 bonds (distance) P-C4' energy: -24.751 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -47.777 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -495.651156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.651156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.203769 (E_RNA) where: Base-Base interactions energy: -361.334 where: short stacking energy: -133.605 Base-Backbone interact. energy: -2.021 local terms energy: -135.849554 where: bonds (distance) C4'-P energy: -23.729 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -29.766 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -40.401 Dist. restrs. and SS energy: 3.553 (S_DIST_RNA) chem. 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: -497.825830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.825830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.491570 (E_RNA) where: Base-Base interactions energy: -370.477 where: short stacking energy: -140.299 Base-Backbone interact. energy: -0.474 local terms energy: -129.540585 where: bonds (distance) C4'-P energy: -22.898 bonds (distance) P-C4' energy: -27.521 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -14.129 tors. eta vs tors. theta energy: -39.105 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -604.245938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.245938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.678639 (E_RNA) where: Base-Base interactions energy: -432.187 where: short stacking energy: -170.222 Base-Backbone interact. energy: -0.000 local terms energy: -172.491743 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -31.738 flat angles C4'-P-C4' energy: -33.158 flat angles P-C4'-P energy: -26.331 tors. eta vs tors. theta energy: -50.314 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: 2 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -588.926371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.926371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.258689 (E_RNA) where: Base-Base interactions energy: -428.030 where: short stacking energy: -162.118 Base-Backbone interact. energy: -0.580 local terms energy: -160.648637 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -26.127 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -585.163724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.163724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.281657 (E_RNA) where: Base-Base interactions energy: -421.904 where: short stacking energy: -162.096 Base-Backbone interact. energy: -0.001 local terms energy: -163.376503 where: bonds (distance) C4'-P energy: -31.330 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -29.474 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -51.145 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: 9 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -581.985474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.985474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.149451 (E_RNA) where: Base-Base interactions energy: -420.221 where: short stacking energy: -162.627 Base-Backbone interact. energy: -0.001 local terms energy: -161.927722 where: bonds (distance) C4'-P energy: -31.620 bonds (distance) P-C4' energy: -25.080 flat angles C4'-P-C4' energy: -31.317 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.407 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: 1 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -561.205877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.205877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.850092 (E_RNA) where: Base-Base interactions energy: -407.249 where: short stacking energy: -152.190 Base-Backbone interact. energy: -0.001 local terms energy: -154.599871 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -30.192 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -22.219 tors. eta vs tors. theta energy: -49.461 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: 8 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -558.816271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.116586 (E_RNA) where: Base-Base interactions energy: -409.573 where: short stacking energy: -158.786 Base-Backbone interact. energy: -0.011 local terms energy: -149.642912 where: bonds (distance) C4'-P energy: -26.138 bonds (distance) P-C4' energy: -26.102 flat angles C4'-P-C4' energy: -27.881 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -44.531 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.110 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -555.903630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.903630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.175043 (E_RNA) where: Base-Base interactions energy: -405.096 where: short stacking energy: -147.308 Base-Backbone interact. energy: -0.005 local terms energy: -151.073690 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -26.795 flat angles C4'-P-C4' energy: -29.670 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -536.920478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.920478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.506426 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.017 local terms energy: -132.014440 where: bonds (distance) C4'-P energy: -20.707 bonds (distance) P-C4' energy: -21.369 flat angles C4'-P-C4' energy: -22.678 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.168 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -503.951840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.951840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.488876 (E_RNA) where: Base-Base interactions energy: -374.571 where: short stacking energy: -132.072 Base-Backbone interact. energy: -1.110 local terms energy: -129.808338 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -24.890 flat angles P-C4'-P energy: -18.341 tors. eta vs tors. theta energy: -35.169 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: 10, replica: 3 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -494.154847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.154847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.265105 (E_RNA) where: Base-Base interactions energy: -360.293 where: short stacking energy: -130.233 Base-Backbone interact. energy: -0.517 local terms energy: -134.455222 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -38.126 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -597.626685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.626685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.106158 (E_RNA) where: Base-Base interactions energy: -434.751 where: short stacking energy: -170.147 Base-Backbone interact. energy: -0.047 local terms energy: -163.307792 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.974 flat angles P-C4'-P energy: -23.864 tors. eta vs tors. theta energy: -49.372 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: 2, replica: 4 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -591.272289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.272289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.503488 (E_RNA) where: Base-Base interactions energy: -423.220 where: short stacking energy: -161.357 Base-Backbone interact. energy: -0.001 local terms energy: -168.282540 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -32.819 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -49.497 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: 9 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -576.882159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.882159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.283728 (E_RNA) where: Base-Base interactions energy: -429.329 where: short stacking energy: -166.778 Base-Backbone interact. energy: -0.002 local terms energy: -147.952226 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -23.760 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -20.372 tors. eta vs tors. theta energy: -49.516 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -584.875360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.875360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.241428 (E_RNA) where: Base-Base interactions energy: -420.842 where: short stacking energy: -161.345 Base-Backbone interact. energy: -0.000 local terms energy: -164.399602 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -30.989 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -49.052 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -579.041269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.041269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.352489 (E_RNA) where: Base-Base interactions energy: -427.205 where: short stacking energy: -168.550 Base-Backbone interact. energy: -0.004 local terms energy: -152.143562 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -32.381 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: -49.785 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: 6, replica: 1 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -557.187179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.187179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.847718 (E_RNA) where: Base-Base interactions energy: -406.959 where: short stacking energy: -152.684 Base-Backbone interact. energy: -0.009 local terms energy: -150.879064 where: bonds (distance) C4'-P energy: -22.485 bonds (distance) P-C4' energy: -32.455 flat angles C4'-P-C4' energy: -28.869 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -50.151 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: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -549.252617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.252617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.515732 (E_RNA) where: Base-Base interactions energy: -414.110 where: short stacking energy: -157.830 Base-Backbone interact. energy: -0.180 local terms energy: -135.225181 where: bonds (distance) C4'-P energy: -21.928 bonds (distance) P-C4' energy: -19.919 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -18.833 tors. eta vs tors. theta energy: -47.712 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -544.917947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.917947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.161668 (E_RNA) where: Base-Base interactions energy: -403.014 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.296 local terms energy: -142.852099 where: bonds (distance) C4'-P energy: -25.095 bonds (distance) P-C4' energy: -22.386 flat angles C4'-P-C4' energy: -25.905 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -49.926 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -484.269480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.269480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.549799 (E_RNA) where: Base-Base interactions energy: -361.020 where: short stacking energy: -133.963 Base-Backbone interact. energy: -0.592 local terms energy: -124.937700 where: bonds (distance) C4'-P energy: -9.447 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -17.639 tors. eta vs tors. theta energy: -39.632 Dist. restrs. and SS energy: 2.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -510.464181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.464181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.057603 (E_RNA) where: Base-Base interactions energy: -378.385 where: short stacking energy: -142.598 Base-Backbone interact. energy: 1.135 local terms energy: -133.806684 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -19.529 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -37.808 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: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -601.199456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.199456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.596242 (E_RNA) where: Base-Base interactions energy: -440.214 where: short stacking energy: -171.171 Base-Backbone interact. energy: -0.001 local terms energy: -161.381012 where: bonds (distance) C4'-P energy: -25.054 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -32.586 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -51.716 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -597.112226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.112226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.341778 (E_RNA) where: Base-Base interactions energy: -435.102 where: short stacking energy: -168.339 Base-Backbone interact. energy: -0.001 local terms energy: -162.238608 where: bonds (distance) C4'-P energy: -31.708 bonds (distance) P-C4' energy: -21.348 flat angles C4'-P-C4' energy: -35.444 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -50.145 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: 9 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -579.736394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.736394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.832310 (E_RNA) where: Base-Base interactions energy: -417.948 where: short stacking energy: -158.371 Base-Backbone interact. energy: 0.463 local terms energy: -162.396787 where: bonds (distance) C4'-P energy: -30.701 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -25.312 tors. eta vs tors. theta energy: -51.107 Dist. restrs. and SS energy: 0.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -580.195788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.195788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.417082 (E_RNA) where: Base-Base interactions energy: -423.306 where: short stacking energy: -159.591 Base-Backbone interact. energy: -0.002 local terms energy: -157.109906 where: bonds (distance) C4'-P energy: -23.471 bonds (distance) P-C4' energy: -24.458 flat angles C4'-P-C4' energy: -31.488 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -51.588 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: 8 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -575.211178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.211178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.787860 (E_RNA) where: Base-Base interactions energy: -429.998 where: short stacking energy: -165.748 Base-Backbone interact. energy: -0.044 local terms energy: -147.327024 where: bonds (distance) C4'-P energy: -30.147 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -26.026 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -48.694 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.581 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -552.048364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.048364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.610787 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -160.192 Base-Backbone interact. energy: -0.002 local terms energy: -142.761456 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -20.971 flat angles C4'-P-C4' energy: -25.205 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: -48.621 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: 7, replica: 6 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -555.741580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.741580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.580467 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -156.664 Base-Backbone interact. energy: -0.015 local terms energy: -156.800509 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -26.497 flat angles C4'-P-C4' energy: -33.723 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -499.200128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.200128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.335511 (E_RNA) where: Base-Base interactions energy: -361.801 where: short stacking energy: -122.132 Base-Backbone interact. energy: -0.721 local terms energy: -137.813808 where: bonds (distance) C4'-P energy: -22.469 bonds (distance) P-C4' energy: -28.071 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -17.024 tors. eta vs tors. theta energy: -37.420 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -548.411717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.411717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.033626 (E_RNA) where: Base-Base interactions energy: -404.975 where: short stacking energy: -159.852 Base-Backbone interact. energy: -0.215 local terms energy: -143.843325 where: bonds (distance) C4'-P energy: -24.385 bonds (distance) P-C4' energy: -18.951 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -488.241045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.241045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.220394 (E_RNA) where: Base-Base interactions energy: -360.927 where: short stacking energy: -131.393 Base-Backbone interact. energy: -0.107 local terms energy: -128.185927 where: bonds (distance) C4'-P energy: -25.652 bonds (distance) P-C4' energy: -23.161 flat angles C4'-P-C4' energy: -22.133 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -590.017510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.017510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.724121 (E_RNA) where: Base-Base interactions energy: -436.165 where: short stacking energy: -165.358 Base-Backbone interact. energy: -0.001 local terms energy: -154.558934 where: bonds (distance) C4'-P energy: -20.871 bonds (distance) P-C4' energy: -29.249 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -50.632 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -585.658397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.658397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.033179 (E_RNA) where: Base-Base interactions energy: -424.304 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.004 local terms energy: -161.724513 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -23.198 flat angles C4'-P-C4' energy: -33.810 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -50.714 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: 3, replica: 5 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -584.176659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.176659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.456516 (E_RNA) where: Base-Base interactions energy: -426.249 where: short stacking energy: -160.349 Base-Backbone interact. energy: -0.001 local terms energy: -158.206326 where: bonds (distance) C4'-P energy: -31.023 bonds (distance) P-C4' energy: -25.903 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -25.151 tors. eta vs tors. theta energy: -48.719 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -579.702313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.702313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.915506 (E_RNA) where: Base-Base interactions energy: -421.848 where: short stacking energy: -161.896 Base-Backbone interact. energy: -0.042 local terms energy: -158.889477 where: bonds (distance) C4'-P energy: -28.636 bonds (distance) P-C4' energy: -27.274 flat angles C4'-P-C4' energy: -30.846 flat angles P-C4'-P energy: -24.371 tors. eta vs tors. theta energy: -47.762 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.864 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -573.874167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.874167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.104738 (E_RNA) where: Base-Base interactions energy: -419.671 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.255 local terms energy: -154.178522 where: bonds (distance) C4'-P energy: -23.887 bonds (distance) P-C4' energy: -27.178 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -50.726 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: 1 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -560.284981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.284981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.948290 (E_RNA) where: Base-Base interactions energy: -408.164 where: short stacking energy: -157.563 Base-Backbone interact. energy: -0.009 local terms energy: -152.774547 where: bonds (distance) C4'-P energy: -26.492 bonds (distance) P-C4' energy: -24.322 flat angles C4'-P-C4' energy: -32.870 flat angles P-C4'-P energy: -21.820 tors. eta vs tors. theta energy: -47.271 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -504.305114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.305114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.452418 (E_RNA) where: Base-Base interactions energy: -367.468 where: short stacking energy: -133.688 Base-Backbone interact. energy: -0.121 local terms energy: -137.862843 where: bonds (distance) C4'-P energy: -30.461 bonds (distance) P-C4' energy: -26.487 flat angles C4'-P-C4' energy: -25.508 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -539.531362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.531362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.213149 (E_RNA) where: Base-Base interactions energy: -402.014 where: short stacking energy: -154.701 Base-Backbone interact. energy: -0.003 local terms energy: -138.196168 where: bonds (distance) C4'-P energy: -23.224 bonds (distance) P-C4' energy: -27.214 flat angles C4'-P-C4' energy: -23.302 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -48.835 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -550.184782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.184782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.935439 (E_RNA) where: Base-Base interactions energy: -396.439 where: short stacking energy: -157.787 Base-Backbone interact. energy: -0.240 local terms energy: -154.257003 where: bonds (distance) C4'-P energy: -27.772 bonds (distance) P-C4' energy: -21.211 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -48.235 Dist. restrs. and SS energy: 0.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -482.573821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.573821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.544976 (E_RNA) where: Base-Base interactions energy: -377.246 where: short stacking energy: -137.588 Base-Backbone interact. energy: 2.327 local terms energy: -109.625910 where: bonds (distance) C4'-P energy: -25.869 bonds (distance) P-C4' energy: -13.441 flat angles C4'-P-C4' energy: -23.186 flat angles P-C4'-P energy: -12.192 tors. eta vs tors. theta energy: -34.938 Dist. restrs. and SS energy: 1.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -598.154566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.154566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.609889 (E_RNA) where: Base-Base interactions energy: -431.384 where: short stacking energy: -163.382 Base-Backbone interact. energy: -0.002 local terms energy: -167.224666 where: bonds (distance) C4'-P energy: -26.651 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -52.238 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: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -589.691262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.691262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.017585 (E_RNA) where: Base-Base interactions energy: -436.304 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.002 local terms energy: -154.611105 where: bonds (distance) C4'-P energy: -26.807 bonds (distance) P-C4' energy: -20.537 flat angles C4'-P-C4' energy: -33.883 flat angles P-C4'-P energy: -22.775 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -585.721658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.721658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.794154 (E_RNA) where: Base-Base interactions energy: -429.800 where: short stacking energy: -172.453 Base-Backbone interact. energy: -0.002 local terms energy: -157.637368 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -34.506 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -574.490320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.490320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.705748 (E_RNA) where: Base-Base interactions energy: -424.244 where: short stacking energy: -163.804 Base-Backbone interact. energy: -0.001 local terms energy: -150.460453 where: bonds (distance) C4'-P energy: -18.180 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -48.855 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: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -563.937992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.937992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.424189 (E_RNA) where: Base-Base interactions energy: -414.111 where: short stacking energy: -160.440 Base-Backbone interact. energy: -0.023 local terms energy: -150.390792 where: bonds (distance) C4'-P energy: -20.284 bonds (distance) P-C4' energy: -26.282 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -22.939 tors. eta vs tors. theta energy: -49.658 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.101 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -558.912359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.912359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.094478 (E_RNA) where: Base-Base interactions energy: -404.490 where: short stacking energy: -156.369 Base-Backbone interact. energy: -0.042 local terms energy: -154.562532 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -33.489 flat angles P-C4'-P energy: -25.587 tors. eta vs tors. theta energy: -47.775 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: 3 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -494.936234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.936234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.045856 (E_RNA) where: Base-Base interactions energy: -363.832 where: short stacking energy: -133.648 Base-Backbone interact. energy: -0.508 local terms energy: -133.705879 where: bonds (distance) C4'-P energy: -18.028 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -15.661 tors. eta vs tors. theta energy: -41.356 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -547.909650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.909650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.081983 (E_RNA) where: Base-Base interactions energy: -407.892 where: short stacking energy: -153.680 Base-Backbone interact. energy: -0.001 local terms energy: -140.189031 where: bonds (distance) C4'-P energy: -26.766 bonds (distance) P-C4' energy: -19.992 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -17.414 tors. eta vs tors. theta energy: -48.024 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: 355 Temperature: 1.300000 Total energy: -543.302823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.302823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.244187 (E_RNA) where: Base-Base interactions energy: -397.014 where: short stacking energy: -152.757 Base-Backbone interact. energy: -0.002 local terms energy: -147.228323 where: bonds (distance) C4'-P energy: -30.056 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.573 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -46.899 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -478.515776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.515776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.973766 (E_RNA) where: Base-Base interactions energy: -367.578 where: short stacking energy: -136.911 Base-Backbone interact. energy: 0.887 local terms energy: -114.283083 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -16.679 flat angles C4'-P-C4' energy: -25.305 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -33.807 Dist. restrs. and SS energy: 2.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -592.390371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.390371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.004002 (E_RNA) where: Base-Base interactions energy: -434.155 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.001 local terms energy: -158.848084 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -585.954909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.954909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.363464 (E_RNA) where: Base-Base interactions energy: -434.215 where: short stacking energy: -165.343 Base-Backbone interact. energy: -0.280 local terms energy: -151.868052 where: bonds (distance) C4'-P energy: -30.566 bonds (distance) P-C4' energy: -18.276 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -581.934277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.934277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.571526 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -164.180 Base-Backbone interact. energy: -0.291 local terms energy: -164.442078 where: bonds (distance) C4'-P energy: -33.198 bonds (distance) P-C4' energy: -28.704 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -49.912 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -590.842843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.842843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.993901 (E_RNA) where: Base-Base interactions energy: -430.923 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.001 local terms energy: -160.908162 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.060 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -52.031 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.839 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -564.814404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.814404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.125357 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -159.144 Base-Backbone interact. energy: -0.062 local terms energy: -157.490335 where: bonds (distance) C4'-P energy: -20.625 bonds (distance) P-C4' energy: -31.264 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -22.379 tors. eta vs tors. theta energy: -51.432 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: 6, replica: 9 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -558.214693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.214693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.489966 (E_RNA) where: Base-Base interactions energy: -415.015 where: short stacking energy: -155.211 Base-Backbone interact. energy: -0.238 local terms energy: -143.427452 where: bonds (distance) C4'-P energy: -19.799 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -30.062 flat angles P-C4'-P energy: -17.497 tors. eta vs tors. theta energy: -48.129 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -567.212623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.212623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.666746 (E_RNA) where: Base-Base interactions energy: -424.926 where: short stacking energy: -161.142 Base-Backbone interact. energy: 0.033 local terms energy: -142.774229 where: bonds (distance) C4'-P energy: -27.486 bonds (distance) P-C4' energy: -24.606 flat angles C4'-P-C4' energy: -24.153 flat angles P-C4'-P energy: -16.625 tors. eta vs tors. theta energy: -49.904 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -490.493440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.493440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.840433 (E_RNA) where: Base-Base interactions energy: -366.789 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.386 local terms energy: -125.665097 where: bonds (distance) C4'-P energy: -19.607 bonds (distance) P-C4' energy: -21.493 flat angles C4'-P-C4' energy: -28.314 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -38.098 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -542.283095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.283095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.803575 (E_RNA) where: Base-Base interactions energy: -403.593 where: short stacking energy: -154.098 Base-Backbone interact. energy: -0.005 local terms energy: -139.205249 where: bonds (distance) C4'-P energy: -29.553 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -22.004 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -47.071 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -476.231413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.231413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.459104 (E_RNA) where: Base-Base interactions energy: -369.928 where: short stacking energy: -123.317 Base-Backbone interact. energy: -0.135 local terms energy: -109.396049 where: bonds (distance) C4'-P energy: -20.506 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -11.114 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 3.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -590.836313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.836313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.204258 (E_RNA) where: Base-Base interactions energy: -426.608 where: short stacking energy: -164.161 Base-Backbone interact. energy: -0.001 local terms energy: -164.595373 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -27.477 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -49.963 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: 357 Temperature: 0.950000 Total energy: -585.489828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.489828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.780286 (E_RNA) where: Base-Base interactions energy: -423.227 where: short stacking energy: -159.664 Base-Backbone interact. energy: -0.002 local terms energy: -162.550633 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -28.904 flat angles C4'-P-C4' energy: -33.171 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -585.544972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.544972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.758295 (E_RNA) where: Base-Base interactions energy: -426.157 where: short stacking energy: -157.856 Base-Backbone interact. energy: -0.000 local terms energy: -159.600848 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -28.339 flat angles C4'-P-C4' energy: -29.909 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -49.818 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: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -583.480134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.480134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.652158 (E_RNA) where: Base-Base interactions energy: -421.310 where: short stacking energy: -164.549 Base-Backbone interact. energy: -0.002 local terms energy: -163.291381 where: bonds (distance) C4'-P energy: -28.947 bonds (distance) P-C4' energy: -23.186 flat angles C4'-P-C4' energy: -33.290 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -52.589 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.951 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -569.178639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.178639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.349166 (E_RNA) where: Base-Base interactions energy: -422.198 where: short stacking energy: -164.680 Base-Backbone interact. energy: -0.004 local terms energy: -147.147148 where: bonds (distance) C4'-P energy: -20.126 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -32.477 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -564.286279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.754598 (E_RNA) where: Base-Base interactions energy: -406.561 where: short stacking energy: -154.709 Base-Backbone interact. energy: -0.001 local terms energy: -158.192787 where: bonds (distance) C4'-P energy: -17.669 bonds (distance) P-C4' energy: -30.235 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -26.441 tors. eta vs tors. theta energy: -51.084 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: 7, replica: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -560.613077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.613077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.911793 (E_RNA) where: Base-Base interactions energy: -417.562 where: short stacking energy: -162.841 Base-Backbone interact. energy: -0.002 local terms energy: -143.348104 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -23.702 flat angles C4'-P-C4' energy: -28.321 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -47.184 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: 6 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -546.839383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.839383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.388895 (E_RNA) where: Base-Base interactions energy: -410.869 where: short stacking energy: -156.980 Base-Backbone interact. energy: -0.043 local terms energy: -136.477230 where: bonds (distance) C4'-P energy: -20.242 bonds (distance) P-C4' energy: -14.202 flat angles C4'-P-C4' energy: -30.169 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -49.125 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: 3 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -489.057168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.057168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.535647 (E_RNA) where: Base-Base interactions energy: -367.902 where: short stacking energy: -133.695 Base-Backbone interact. energy: 3.602 local terms energy: -125.234819 where: bonds (distance) C4'-P energy: -19.184 bonds (distance) P-C4' energy: -24.796 flat angles C4'-P-C4' energy: -21.121 flat angles P-C4'-P energy: -22.547 tors. eta vs tors. theta energy: -37.587 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -476.364069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.364069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.325052 (E_RNA) where: Base-Base interactions energy: -354.626 where: short stacking energy: -126.263 Base-Backbone interact. energy: -0.272 local terms energy: -122.427056 where: bonds (distance) C4'-P energy: -17.401 bonds (distance) P-C4' energy: -24.637 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -14.690 tors. eta vs tors. theta energy: -35.263 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -595.337237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.337237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.604365 (E_RNA) where: Base-Base interactions energy: -439.315 where: short stacking energy: -171.073 Base-Backbone interact. energy: -0.002 local terms energy: -156.287488 where: bonds (distance) C4'-P energy: -25.974 bonds (distance) P-C4' energy: -24.438 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -585.186298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.186298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.392910 (E_RNA) where: Base-Base interactions energy: -424.412 where: short stacking energy: -165.068 Base-Backbone interact. energy: -0.001 local terms energy: -161.979028 where: bonds (distance) C4'-P energy: -28.160 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.604 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -584.445144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.445144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.505340 (E_RNA) where: Base-Base interactions energy: -437.431 where: short stacking energy: -167.298 Base-Backbone interact. energy: -0.245 local terms energy: -146.895546 where: bonds (distance) C4'-P energy: -28.033 bonds (distance) P-C4' energy: -21.733 flat angles C4'-P-C4' energy: -27.894 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.060 (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: 8 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -576.671015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.671015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.217537 (E_RNA) where: Base-Base interactions energy: -415.651 where: short stacking energy: -157.612 Base-Backbone interact. energy: -0.281 local terms energy: -161.328926 where: bonds (distance) C4'-P energy: -27.680 bonds (distance) P-C4' energy: -31.345 flat angles C4'-P-C4' energy: -30.997 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -49.114 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -573.672983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.672983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.028266 (E_RNA) where: Base-Base interactions energy: -422.701 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.713 local terms energy: -150.613584 where: bonds (distance) C4'-P energy: -23.502 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -47.788 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -569.358336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.358336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.647754 (E_RNA) where: Base-Base interactions energy: -406.107 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.122 local terms energy: -163.418189 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -22.421 tors. eta vs tors. theta energy: -50.647 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: 6 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -551.229500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.229500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.531803 (E_RNA) where: Base-Base interactions energy: -404.892 where: short stacking energy: -153.145 Base-Backbone interact. energy: -0.002 local terms energy: -146.637892 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -22.192 flat angles C4'-P-C4' energy: -32.311 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -49.360 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: 358 Temperature: 1.250000 Total energy: -549.774092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.774092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.651437 (E_RNA) where: Base-Base interactions energy: -411.494 where: short stacking energy: -155.566 Base-Backbone interact. energy: 0.624 local terms energy: -139.781233 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -18.819 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -17.569 tors. eta vs tors. theta energy: -49.800 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -470.350815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.350815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.148404 (E_RNA) where: Base-Base interactions energy: -349.973 where: short stacking energy: -137.917 Base-Backbone interact. energy: 0.048 local terms energy: -124.223594 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -20.342 flat angles C4'-P-C4' energy: -22.064 flat angles P-C4'-P energy: -16.057 tors. eta vs tors. theta energy: -41.960 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: 10, replica: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -467.056653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.056653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.169137 (E_RNA) where: Base-Base interactions energy: -352.838 where: short stacking energy: -123.600 Base-Backbone interact. energy: -0.056 local terms energy: -116.274655 where: bonds (distance) C4'-P energy: -16.791 bonds (distance) P-C4' energy: -25.727 flat angles C4'-P-C4' energy: -28.029 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 2.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -586.691267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.691267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.098282 (E_RNA) where: Base-Base interactions energy: -423.742 where: short stacking energy: -162.418 Base-Backbone interact. energy: -0.003 local terms energy: -163.353020 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -596.796594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.796594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.971261 (E_RNA) where: Base-Base interactions energy: -436.048 where: short stacking energy: -170.965 Base-Backbone interact. energy: -0.001 local terms energy: -160.949378 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -28.950 flat angles C4'-P-C4' energy: -32.583 flat angles P-C4'-P energy: -23.028 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.027 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -578.774023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.774023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.165186 (E_RNA) where: Base-Base interactions energy: -419.702 where: short stacking energy: -161.570 Base-Backbone interact. energy: -0.006 local terms energy: -159.457135 where: bonds (distance) C4'-P energy: -23.417 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -49.451 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -585.104155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.104155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.166437 (E_RNA) where: Base-Base interactions energy: -432.909 where: short stacking energy: -168.669 Base-Backbone interact. energy: -0.071 local terms energy: -152.186681 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -33.197 flat angles P-C4'-P energy: -24.105 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -572.480144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.480144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.166847 (E_RNA) where: Base-Base interactions energy: -425.133 where: short stacking energy: -167.262 Base-Backbone interact. energy: -0.002 local terms energy: -148.032062 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -28.649 flat angles C4'-P-C4' energy: -30.194 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -49.615 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -556.103836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.103836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.247948 (E_RNA) where: Base-Base interactions energy: -414.557 where: short stacking energy: -152.230 Base-Backbone interact. energy: -0.174 local terms energy: -141.516375 where: bonds (distance) C4'-P energy: -14.702 bonds (distance) P-C4' energy: -21.255 flat angles C4'-P-C4' energy: -29.241 flat angles P-C4'-P energy: -27.107 tors. eta vs tors. theta energy: -49.212 Dist. restrs. and SS energy: 0.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -570.064168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.064168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.292574 (E_RNA) where: Base-Base interactions energy: -414.698 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.294 local terms energy: -155.300091 where: bonds (distance) C4'-P energy: -28.140 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -27.265 flat angles P-C4'-P energy: -20.948 tors. eta vs tors. theta energy: -52.051 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: 359 Temperature: 1.250000 Total energy: -542.459855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.459855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.085008 (E_RNA) where: Base-Base interactions energy: -408.101 where: short stacking energy: -148.170 Base-Backbone interact. energy: -0.125 local terms energy: -134.859171 where: bonds (distance) C4'-P energy: -25.921 bonds (distance) P-C4' energy: -24.222 flat angles C4'-P-C4' energy: -23.709 flat angles P-C4'-P energy: -14.320 tors. eta vs tors. theta energy: -46.688 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -501.544674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.544674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.994032 (E_RNA) where: Base-Base interactions energy: -378.008 where: short stacking energy: -154.020 Base-Backbone interact. energy: -0.017 local terms energy: -130.515833 where: bonds (distance) C4'-P energy: -16.244 bonds (distance) P-C4' energy: -24.809 flat angles C4'-P-C4' energy: -24.665 flat angles P-C4'-P energy: -22.154 tors. eta vs tors. theta energy: -42.642 Dist. restrs. and SS energy: 6.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.547 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -473.742776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.742776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.109358 (E_RNA) where: Base-Base interactions energy: -357.797 where: short stacking energy: -134.965 Base-Backbone interact. energy: 1.257 local terms energy: -118.570083 where: bonds (distance) C4'-P energy: -19.344 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -20.602 flat angles P-C4'-P energy: -13.643 tors. eta vs tors. theta energy: -39.710 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -596.030341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.466587 (E_RNA) where: Base-Base interactions energy: -431.354 where: short stacking energy: -169.712 Base-Backbone interact. energy: -0.212 local terms energy: -164.899868 where: bonds (distance) C4'-P energy: -26.956 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -33.902 flat angles P-C4'-P energy: -24.310 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -591.279089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.279089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.563059 (E_RNA) where: Base-Base interactions energy: -430.804 where: short stacking energy: -165.531 Base-Backbone interact. energy: -0.000 local terms energy: -160.758250 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -25.347 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -28.297 tors. eta vs tors. theta energy: -49.994 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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -580.429370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.429370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.885935 (E_RNA) where: Base-Base interactions energy: -425.012 where: short stacking energy: -167.535 Base-Backbone interact. energy: -0.004 local terms energy: -156.490846 where: bonds (distance) C4'-P energy: -24.323 bonds (distance) P-C4' energy: -31.784 flat angles C4'-P-C4' energy: -26.210 flat angles P-C4'-P energy: -23.387 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.621 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -578.572198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.572198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.012900 (E_RNA) where: Base-Base interactions energy: -422.035 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.001 local terms energy: -156.977095 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -31.584 flat angles P-C4'-P energy: -24.953 tors. eta vs tors. theta energy: -50.781 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -567.803923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.803923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.999413 (E_RNA) where: Base-Base interactions energy: -423.335 where: short stacking energy: -162.047 Base-Backbone interact. energy: -0.004 local terms energy: -144.660226 where: bonds (distance) C4'-P energy: -19.952 bonds (distance) P-C4' energy: -21.930 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -48.720 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: 1 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -568.083183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.083183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.732900 (E_RNA) where: Base-Base interactions energy: -419.399 where: short stacking energy: -156.084 Base-Backbone interact. energy: -0.047 local terms energy: -149.287036 where: bonds (distance) C4'-P energy: -25.109 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -28.455 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -51.097 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -550.533296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.533296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.138758 (E_RNA) where: Base-Base interactions energy: -414.904 where: short stacking energy: -159.065 Base-Backbone interact. energy: -0.006 local terms energy: -137.228684 where: bonds (distance) C4'-P energy: -20.062 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -29.817 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -46.760 Dist. restrs. and SS energy: 1.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -562.842096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.842096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.482149 (E_RNA) where: Base-Base interactions energy: -408.446 where: short stacking energy: -155.275 Base-Backbone interact. energy: -0.824 local terms energy: -154.212601 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -26.687 flat angles C4'-P-C4' energy: -27.811 flat angles P-C4'-P energy: -23.417 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -554.312263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.312263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.840727 (E_RNA) where: Base-Base interactions energy: -405.908 where: short stacking energy: -157.580 Base-Backbone interact. energy: -0.280 local terms energy: -148.652426 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -25.996 flat angles C4'-P-C4' energy: -23.160 flat angles P-C4'-P energy: -23.187 tors. eta vs tors. theta energy: -50.160 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: 10, replica: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -485.986044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.986044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.240247 (E_RNA) where: Base-Base interactions energy: -376.330 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.297 local terms energy: -110.613046 where: bonds (distance) C4'-P energy: -14.350 bonds (distance) P-C4' energy: -19.113 flat angles C4'-P-C4' energy: -23.453 flat angles P-C4'-P energy: -11.660 tors. eta vs tors. theta energy: -42.036 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -599.024613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.024613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.464572 (E_RNA) where: Base-Base interactions energy: -433.634 where: short stacking energy: -163.002 Base-Backbone interact. energy: -0.000 local terms energy: -165.829923 where: bonds (distance) C4'-P energy: -19.280 bonds (distance) P-C4' energy: -30.552 flat angles C4'-P-C4' energy: -35.699 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -50.837 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: 2, replica: 4 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -588.333479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.333479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.455418 (E_RNA) where: Base-Base interactions energy: -430.724 where: short stacking energy: -165.538 Base-Backbone interact. energy: -0.043 local terms energy: -157.688547 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -31.637 flat angles P-C4'-P energy: -24.962 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -578.558283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.558283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.740574 (E_RNA) where: Base-Base interactions energy: -424.543 where: short stacking energy: -161.597 Base-Backbone interact. energy: -0.003 local terms energy: -154.194235 where: bonds (distance) C4'-P energy: -28.333 bonds (distance) P-C4' energy: -27.795 flat angles C4'-P-C4' energy: -26.305 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -51.466 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -576.116514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.116514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.468526 (E_RNA) where: Base-Base interactions energy: -422.425 where: short stacking energy: -162.090 Base-Backbone interact. energy: -0.003 local terms energy: -154.040007 where: bonds (distance) C4'-P energy: -22.448 bonds (distance) P-C4' energy: -27.466 flat angles C4'-P-C4' energy: -31.210 flat angles P-C4'-P energy: -21.491 tors. eta vs tors. theta energy: -51.425 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -569.155822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.155822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.512034 (E_RNA) where: Base-Base interactions energy: -423.283 where: short stacking energy: -162.011 Base-Backbone interact. energy: -0.004 local terms energy: -146.225673 where: bonds (distance) C4'-P energy: -20.622 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -26.237 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -49.274 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: 1 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -564.463200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.463200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.793166 (E_RNA) where: Base-Base interactions energy: -418.162 where: short stacking energy: -161.380 Base-Backbone interact. energy: -0.004 local terms energy: -146.626854 where: bonds (distance) C4'-P energy: -24.497 bonds (distance) P-C4' energy: -28.039 flat angles C4'-P-C4' energy: -28.877 flat angles P-C4'-P energy: -16.166 tors. eta vs tors. theta energy: -49.048 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: 9 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -557.563162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.563162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.749836 (E_RNA) where: Base-Base interactions energy: -402.891 where: short stacking energy: -153.311 Base-Backbone interact. energy: -0.004 local terms energy: -154.854057 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -25.953 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -47.283 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -555.954158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.954158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.097455 (E_RNA) where: Base-Base interactions energy: -405.375 where: short stacking energy: -144.558 Base-Backbone interact. energy: -0.015 local terms energy: -150.708222 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -24.802 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -548.983594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.983594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.097067 (E_RNA) where: Base-Base interactions energy: -408.656 where: short stacking energy: -154.093 Base-Backbone interact. energy: -0.053 local terms energy: -140.388241 where: bonds (distance) C4'-P energy: -20.317 bonds (distance) P-C4' energy: -22.653 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -49.441 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -497.238493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.238493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.292294 (E_RNA) where: Base-Base interactions energy: -366.673 where: short stacking energy: -128.440 Base-Backbone interact. energy: -0.549 local terms energy: -136.887354 where: bonds (distance) C4'-P energy: -24.294 bonds (distance) P-C4' energy: -23.821 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -16.952 tors. eta vs tors. theta energy: -44.109 Dist. restrs. and SS energy: 6.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.817 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -602.844148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.844148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.070645 (E_RNA) where: Base-Base interactions energy: -434.684 where: short stacking energy: -169.103 Base-Backbone interact. energy: -0.001 local terms energy: -168.386068 where: bonds (distance) C4'-P energy: -27.721 bonds (distance) P-C4' energy: -30.725 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -595.234739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.234739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.494381 (E_RNA) where: Base-Base interactions energy: -425.530 where: short stacking energy: -161.897 Base-Backbone interact. energy: -0.000 local terms energy: -169.964687 where: bonds (distance) C4'-P energy: -30.925 bonds (distance) P-C4' energy: -29.706 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -24.863 tors. eta vs tors. theta energy: -49.656 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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -573.344105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.344105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.527090 (E_RNA) where: Base-Base interactions energy: -427.023 where: short stacking energy: -161.483 Base-Backbone interact. energy: -0.001 local terms energy: -146.502775 where: bonds (distance) C4'-P energy: -20.071 bonds (distance) P-C4' energy: -25.878 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -20.427 tors. eta vs tors. theta energy: -49.895 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: 4, replica: 5 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -571.620941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.620941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.220521 (E_RNA) where: Base-Base interactions energy: -421.512 where: short stacking energy: -162.500 Base-Backbone interact. energy: -0.042 local terms energy: -151.643932 where: bonds (distance) C4'-P energy: -27.380 bonds (distance) P-C4' energy: -21.109 flat angles C4'-P-C4' energy: -30.788 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -51.204 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.978 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -577.862751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.862751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.285476 (E_RNA) where: Base-Base interactions energy: -422.444 where: short stacking energy: -168.814 Base-Backbone interact. energy: -0.289 local terms energy: -155.551941 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -29.425 flat angles C4'-P-C4' energy: -29.353 flat angles P-C4'-P energy: -25.364 tors. eta vs tors. theta energy: -50.261 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: 6 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -564.838792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.838792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.546844 (E_RNA) where: Base-Base interactions energy: -415.840 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.136 local terms energy: -149.570945 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -24.087 flat angles C4'-P-C4' energy: -29.861 flat angles P-C4'-P energy: -22.133 tors. eta vs tors. theta energy: -49.935 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -570.238418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.238418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.461751 (E_RNA) where: Base-Base interactions energy: -414.377 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.005 local terms energy: -156.079593 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -22.244 flat angles C4'-P-C4' energy: -35.020 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -50.731 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: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -553.731206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.731206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.957130 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -156.265 Base-Backbone interact. energy: -0.001 local terms energy: -153.960793 where: bonds (distance) C4'-P energy: -26.693 bonds (distance) P-C4' energy: -23.179 flat angles C4'-P-C4' energy: -30.231 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -48.829 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: 362 Temperature: 1.300000 Total energy: -548.535975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.871780 (E_RNA) where: Base-Base interactions energy: -403.584 where: short stacking energy: -154.350 Base-Backbone interact. energy: -0.002 local terms energy: -145.285140 where: bonds (distance) C4'-P energy: -20.951 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -26.257 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -493.021244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.021244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.395479 (E_RNA) where: Base-Base interactions energy: -380.657 where: short stacking energy: -135.790 Base-Backbone interact. energy: 5.959 local terms energy: -120.591852 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -13.119 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -39.784 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.894 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -594.928411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.928411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.075466 (E_RNA) where: Base-Base interactions energy: -426.102 where: short stacking energy: -167.014 Base-Backbone interact. energy: -0.003 local terms energy: -168.970094 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -26.160 tors. eta vs tors. theta energy: -50.531 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -591.276547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.276547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.551115 (E_RNA) where: Base-Base interactions energy: -426.763 where: short stacking energy: -164.168 Base-Backbone interact. energy: -0.001 local terms energy: -164.787787 where: bonds (distance) C4'-P energy: -27.476 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -30.923 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -50.562 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: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -575.179186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.179186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.448038 (E_RNA) where: Base-Base interactions energy: -418.818 where: short stacking energy: -166.303 Base-Backbone interact. energy: -0.015 local terms energy: -156.615264 where: bonds (distance) C4'-P energy: -26.444 bonds (distance) P-C4' energy: -28.507 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.757 tors. eta vs tors. theta energy: -48.118 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: 1 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -582.593466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.593466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.125093 (E_RNA) where: Base-Base interactions energy: -421.383 where: short stacking energy: -161.783 Base-Backbone interact. energy: -0.001 local terms energy: -161.741506 where: bonds (distance) C4'-P energy: -28.327 bonds (distance) P-C4' energy: -27.279 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.447 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: 5, replica: 5 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -579.100406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.100406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.298206 (E_RNA) where: Base-Base interactions energy: -423.188 where: short stacking energy: -160.969 Base-Backbone interact. energy: -0.118 local terms energy: -157.203949 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -28.546 flat angles C4'-P-C4' energy: -26.078 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: -47.867 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.213 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -559.928408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.928408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.419867 (E_RNA) where: Base-Base interactions energy: -408.514 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.630 local terms energy: -151.275782 where: bonds (distance) C4'-P energy: -25.697 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -30.773 flat angles P-C4'-P energy: -22.724 tors. eta vs tors. theta energy: -46.021 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -563.338242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.338242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.152651 (E_RNA) where: Base-Base interactions energy: -406.306 where: short stacking energy: -155.592 Base-Backbone interact. energy: -0.158 local terms energy: -157.688457 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -31.305 flat angles C4'-P-C4' energy: -33.595 flat angles P-C4'-P energy: -20.026 tors. eta vs tors. theta energy: -49.834 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -546.339087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.339087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.948292 (E_RNA) where: Base-Base interactions energy: -403.054 where: short stacking energy: -154.232 Base-Backbone interact. energy: -0.021 local terms energy: -144.872750 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -18.274 flat angles C4'-P-C4' energy: -31.862 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -532.028958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.028958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.303840 (E_RNA) where: Base-Base interactions energy: -402.295 where: short stacking energy: -149.984 Base-Backbone interact. energy: 0.062 local terms energy: -130.070809 where: bonds (distance) C4'-P energy: -22.211 bonds (distance) P-C4' energy: -18.294 flat angles C4'-P-C4' energy: -23.870 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -49.338 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -490.078102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.078102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.260674 (E_RNA) where: Base-Base interactions energy: -374.997 where: short stacking energy: -129.175 Base-Backbone interact. energy: 0.716 local terms energy: -116.979893 where: bonds (distance) C4'-P energy: -13.008 bonds (distance) P-C4' energy: -26.396 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -11.545 tors. eta vs tors. theta energy: -40.471 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -596.652921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.652921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.983774 (E_RNA) where: Base-Base interactions energy: -438.507 where: short stacking energy: -169.555 Base-Backbone interact. energy: -0.001 local terms energy: -159.054044 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -50.385 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.578 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -584.655325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.655325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.917697 (E_RNA) where: Base-Base interactions energy: -429.323 where: short stacking energy: -163.883 Base-Backbone interact. energy: -0.000 local terms energy: -155.594395 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -29.421 flat angles C4'-P-C4' energy: -30.624 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -48.399 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -585.169962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.169962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.291750 (E_RNA) where: Base-Base interactions energy: -422.612 where: short stacking energy: -161.177 Base-Backbone interact. energy: -0.010 local terms energy: -162.799872 where: bonds (distance) C4'-P energy: -29.811 bonds (distance) P-C4' energy: -27.271 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -579.922477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.922477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.140371 (E_RNA) where: Base-Base interactions energy: -423.427 where: short stacking energy: -160.026 Base-Backbone interact. energy: -0.001 local terms energy: -156.711920 where: bonds (distance) C4'-P energy: -23.524 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -25.565 tors. eta vs tors. theta energy: -50.752 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -572.987986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.987986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.526419 (E_RNA) where: Base-Base interactions energy: -414.528 where: short stacking energy: -153.881 Base-Backbone interact. energy: -0.005 local terms energy: -158.992547 where: bonds (distance) C4'-P energy: -28.768 bonds (distance) P-C4' energy: -28.574 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -23.559 tors. eta vs tors. theta energy: -48.485 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -564.832857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.832857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272640 (E_RNA) where: Base-Base interactions energy: -412.441 where: short stacking energy: -162.709 Base-Backbone interact. energy: -0.008 local terms energy: -154.145375 where: bonds (distance) C4'-P energy: -23.921 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -29.307 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -51.264 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.321 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -555.960411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.960411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.244407 (E_RNA) where: Base-Base interactions energy: -404.253 where: short stacking energy: -155.126 Base-Backbone interact. energy: -0.292 local terms energy: -151.721416 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -24.001 flat angles C4'-P-C4' energy: -28.418 flat angles P-C4'-P energy: -22.653 tors. eta vs tors. theta energy: -50.109 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -550.400259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.400259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.001449 (E_RNA) where: Base-Base interactions energy: -407.980 where: short stacking energy: -149.130 Base-Backbone interact. energy: -0.003 local terms energy: -143.017931 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -27.205 flat angles P-C4'-P energy: -18.232 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -528.700670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.700670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.855835 (E_RNA) where: Base-Base interactions energy: -392.114 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.002 local terms energy: -136.740033 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -18.835 flat angles C4'-P-C4' energy: -29.201 flat angles P-C4'-P energy: -17.795 tors. eta vs tors. theta energy: -49.230 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -516.560354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.560354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.458383 (E_RNA) where: Base-Base interactions energy: -388.127 where: short stacking energy: -147.797 Base-Backbone interact. energy: -0.331 local terms energy: -128.999849 where: bonds (distance) C4'-P energy: -17.267 bonds (distance) P-C4' energy: -17.119 flat angles C4'-P-C4' energy: -28.582 flat angles P-C4'-P energy: -17.514 tors. eta vs tors. theta energy: -48.517 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -593.051366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.051366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.652695 (E_RNA) where: Base-Base interactions energy: -427.922 where: short stacking energy: -162.210 Base-Backbone interact. energy: -0.182 local terms energy: -165.548226 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -30.086 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -50.723 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -576.552536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.552536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.785798 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -164.285 Base-Backbone interact. energy: 1.498 local terms energy: -153.704064 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -23.096 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.938 Dist. restrs. and SS energy: 0.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -586.428900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.428900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.729368 (E_RNA) where: Base-Base interactions energy: -424.301 where: short stacking energy: -163.484 Base-Backbone interact. energy: -0.002 local terms energy: -162.426453 where: bonds (distance) C4'-P energy: -30.784 bonds (distance) P-C4' energy: -30.952 flat angles C4'-P-C4' energy: -31.572 flat angles P-C4'-P energy: -19.921 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -587.674714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.674714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.162187 (E_RNA) where: Base-Base interactions energy: -429.430 where: short stacking energy: -169.319 Base-Backbone interact. energy: -0.010 local terms energy: -158.722594 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -49.797 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -573.230023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.230023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.954935 (E_RNA) where: Base-Base interactions energy: -427.653 where: short stacking energy: -164.522 Base-Backbone interact. energy: -0.001 local terms energy: -146.301305 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -44.950 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -560.865597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.865597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.306754 (E_RNA) where: Base-Base interactions energy: -414.548 where: short stacking energy: -157.728 Base-Backbone interact. energy: -0.003 local terms energy: -146.756376 where: bonds (distance) C4'-P energy: -26.516 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -49.477 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: 5 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -557.373506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.373506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.939319 (E_RNA) where: Base-Base interactions energy: -420.614 where: short stacking energy: -160.862 Base-Backbone interact. energy: -0.001 local terms energy: -138.611943 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -18.343 flat angles C4'-P-C4' energy: -28.187 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -45.384 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -545.663739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.663739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.205955 (E_RNA) where: Base-Base interactions energy: -397.039 where: short stacking energy: -146.770 Base-Backbone interact. energy: -0.001 local terms energy: -149.166306 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -30.054 flat angles P-C4'-P energy: -24.776 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -542.774270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.774270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.133161 (E_RNA) where: Base-Base interactions energy: -415.165 where: short stacking energy: -161.178 Base-Backbone interact. energy: -0.002 local terms energy: -127.966355 where: bonds (distance) C4'-P energy: -14.473 bonds (distance) P-C4' energy: -21.481 flat angles C4'-P-C4' energy: -26.014 flat angles P-C4'-P energy: -19.124 tors. eta vs tors. theta energy: -46.875 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: 9 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -515.005008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.005008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.753837 (E_RNA) where: Base-Base interactions energy: -381.013 where: short stacking energy: -144.010 Base-Backbone interact. energy: -0.001 local terms energy: -134.739140 where: bonds (distance) C4'-P energy: -21.719 bonds (distance) P-C4' energy: -20.261 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -44.664 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -588.971922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.971922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.805767 (E_RNA) where: Base-Base interactions energy: -426.047 where: short stacking energy: -164.920 Base-Backbone interact. energy: -0.232 local terms energy: -163.526530 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -29.415 flat angles C4'-P-C4' energy: -31.799 flat angles P-C4'-P energy: -24.774 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -586.117513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.117513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.469727 (E_RNA) where: Base-Base interactions energy: -418.722 where: short stacking energy: -162.401 Base-Backbone interact. energy: -0.502 local terms energy: -167.245918 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -37.456 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -587.477010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.477010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.539010 (E_RNA) where: Base-Base interactions energy: -428.904 where: short stacking energy: -162.792 Base-Backbone interact. energy: -0.046 local terms energy: -158.589843 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -23.245 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -25.228 tors. eta vs tors. theta energy: -50.476 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: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -579.111919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.480467 (E_RNA) where: Base-Base interactions energy: -422.691 where: short stacking energy: -163.233 Base-Backbone interact. energy: -0.123 local terms energy: -156.667050 where: bonds (distance) C4'-P energy: -24.986 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -21.921 tors. eta vs tors. theta energy: -50.463 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -582.628348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.628348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.718012 (E_RNA) where: Base-Base interactions energy: -422.289 where: short stacking energy: -161.160 Base-Backbone interact. energy: -0.006 local terms energy: -160.422370 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -30.432 flat angles C4'-P-C4' energy: -32.776 flat angles P-C4'-P energy: -21.365 tors. eta vs tors. theta energy: -48.639 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -569.830409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.830409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.022434 (E_RNA) where: Base-Base interactions energy: -418.394 where: short stacking energy: -160.008 Base-Backbone interact. energy: -0.001 local terms energy: -151.627326 where: bonds (distance) C4'-P energy: -24.454 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -32.310 flat angles P-C4'-P energy: -15.219 tors. eta vs tors. theta energy: -51.190 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: 7 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -555.341849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.341849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.480314 (E_RNA) where: Base-Base interactions energy: -408.767 where: short stacking energy: -149.270 Base-Backbone interact. energy: -0.001 local terms energy: -146.712067 where: bonds (distance) C4'-P energy: -24.324 bonds (distance) P-C4' energy: -26.004 flat angles C4'-P-C4' energy: -30.520 flat angles P-C4'-P energy: -17.349 tors. eta vs tors. theta energy: -48.514 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -546.082118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.082118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.238294 (E_RNA) where: Base-Base interactions energy: -394.804 where: short stacking energy: -150.545 Base-Backbone interact. energy: -0.610 local terms energy: -151.823592 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -22.196 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -47.549 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -517.173370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.173370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.302610 (E_RNA) where: Base-Base interactions energy: -380.238 where: short stacking energy: -138.293 Base-Backbone interact. energy: -0.001 local terms energy: -137.063781 where: bonds (distance) C4'-P energy: -23.879 bonds (distance) P-C4' energy: -26.660 flat angles C4'-P-C4' energy: -25.530 flat angles P-C4'-P energy: -17.238 tors. eta vs tors. theta energy: -43.756 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: 10, replica: 10 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -542.349019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.349019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.802958 (E_RNA) where: Base-Base interactions energy: -403.317 where: short stacking energy: -157.774 Base-Backbone interact. energy: -0.577 local terms energy: -138.908706 where: bonds (distance) C4'-P energy: -15.491 bonds (distance) P-C4' energy: -23.662 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -19.102 tors. eta vs tors. theta energy: -50.430 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: 1, replica: 8 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -596.953944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.953944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.029134 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.084 local terms energy: -165.214717 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -30.535 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -607.105738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.105738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.116040 (E_RNA) where: Base-Base interactions energy: -439.118 where: short stacking energy: -168.361 Base-Backbone interact. energy: -0.042 local terms energy: -167.955672 where: bonds (distance) C4'-P energy: -26.940 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -35.691 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -51.582 Dist. restrs. and SS energy: 0.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -586.889080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.889080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.213721 (E_RNA) where: Base-Base interactions energy: -429.693 where: short stacking energy: -163.836 Base-Backbone interact. energy: -0.159 local terms energy: -157.361949 where: bonds (distance) C4'-P energy: -28.245 bonds (distance) P-C4' energy: -31.168 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -49.359 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: 4, replica: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -582.112602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.112602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.305449 (E_RNA) where: Base-Base interactions energy: -426.764 where: short stacking energy: -158.466 Base-Backbone interact. energy: -0.000 local terms energy: -155.541236 where: bonds (distance) C4'-P energy: -21.936 bonds (distance) P-C4' energy: -31.129 flat angles C4'-P-C4' energy: -26.858 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -571.614248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.614248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.834350 (E_RNA) where: Base-Base interactions energy: -421.000 where: short stacking energy: -166.323 Base-Backbone interact. energy: -0.001 local terms energy: -152.072785 where: bonds (distance) C4'-P energy: -24.026 bonds (distance) P-C4' energy: -30.262 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -20.291 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.239 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -567.651593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.651593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.979804 (E_RNA) where: Base-Base interactions energy: -418.525 where: short stacking energy: -159.923 Base-Backbone interact. energy: -0.009 local terms energy: -149.446303 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -28.076 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -49.048 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: 7 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -558.476213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.476213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.857171 (E_RNA) where: Base-Base interactions energy: -408.289 where: short stacking energy: -159.094 Base-Backbone interact. energy: -0.004 local terms energy: -150.563977 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -27.774 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -24.585 tors. eta vs tors. theta energy: -46.665 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: 367 Temperature: 1.250000 Total energy: -539.398814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.398814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.005622 (E_RNA) where: Base-Base interactions energy: -395.087 where: short stacking energy: -145.560 Base-Backbone interact. energy: -0.001 local terms energy: -144.917586 where: bonds (distance) C4'-P energy: -22.668 bonds (distance) P-C4' energy: -28.029 flat angles C4'-P-C4' energy: -26.978 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: -42.440 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: 5 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -538.041317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.041317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.302716 (E_RNA) where: Base-Base interactions energy: -401.386 where: short stacking energy: -152.022 Base-Backbone interact. energy: -0.002 local terms energy: -137.058310 where: bonds (distance) C4'-P energy: -14.001 bonds (distance) P-C4' energy: -24.418 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -46.208 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -536.890516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.890516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.047163 (E_RNA) where: Base-Base interactions energy: -405.990 where: short stacking energy: -152.250 Base-Backbone interact. energy: -0.005 local terms energy: -131.052191 where: bonds (distance) C4'-P energy: -13.167 bonds (distance) P-C4' energy: -25.507 flat angles C4'-P-C4' energy: -24.743 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -48.365 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: 1, replica: 8 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -597.010932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.010932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.086121 (E_RNA) where: Base-Base interactions energy: -431.731 where: short stacking energy: -168.053 Base-Backbone interact. energy: -0.084 local terms energy: -165.271704 where: bonds (distance) C4'-P energy: -27.008 bonds (distance) P-C4' energy: -33.843 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -50.190 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -596.867916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.867916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.907742 (E_RNA) where: Base-Base interactions energy: -427.705 where: short stacking energy: -168.345 Base-Backbone interact. energy: -0.042 local terms energy: -169.160770 where: bonds (distance) C4'-P energy: -32.494 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -33.550 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -51.389 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: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -588.383768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.383768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.680767 (E_RNA) where: Base-Base interactions energy: -424.803 where: short stacking energy: -162.602 Base-Backbone interact. energy: -0.000 local terms energy: -163.877263 where: bonds (distance) C4'-P energy: -27.293 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -27.743 tors. eta vs tors. theta energy: -48.869 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -573.625314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.625314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.869752 (E_RNA) where: Base-Base interactions energy: -417.046 where: short stacking energy: -163.584 Base-Backbone interact. energy: -0.215 local terms energy: -156.607910 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -29.606 flat angles P-C4'-P energy: -24.330 tors. eta vs tors. theta energy: -48.677 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: 5, replica: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -568.248189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.248189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.459636 (E_RNA) where: Base-Base interactions energy: -425.788 where: short stacking energy: -163.532 Base-Backbone interact. energy: -0.044 local terms energy: -142.628362 where: bonds (distance) C4'-P energy: -17.255 bonds (distance) P-C4' energy: -23.325 flat angles C4'-P-C4' energy: -32.957 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -49.213 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -561.068909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.068909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.494451 (E_RNA) where: Base-Base interactions energy: -413.660 where: short stacking energy: -154.651 Base-Backbone interact. energy: -0.178 local terms energy: -147.655995 where: bonds (distance) C4'-P energy: -26.356 bonds (distance) P-C4' energy: -22.654 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -20.586 tors. eta vs tors. theta energy: -47.561 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: 9 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -537.485702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.485702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.833385 (E_RNA) where: Base-Base interactions energy: -406.838 where: short stacking energy: -150.307 Base-Backbone interact. energy: -0.003 local terms energy: -131.992770 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -19.638 flat angles C4'-P-C4' energy: -28.281 flat angles P-C4'-P energy: -20.348 tors. eta vs tors. theta energy: -45.071 Dist. restrs. and SS energy: 1.348 (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: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -549.900479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.900479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.193771 (E_RNA) where: Base-Base interactions energy: -403.602 where: short stacking energy: -152.802 Base-Backbone interact. energy: -0.100 local terms energy: -146.491571 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -20.328 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -49.043 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -527.966558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.966558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.628175 (E_RNA) where: Base-Base interactions energy: -394.522 where: short stacking energy: -148.305 Base-Backbone interact. energy: -0.002 local terms energy: -134.104200 where: bonds (distance) C4'-P energy: -20.298 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -27.977 flat angles P-C4'-P energy: -19.939 tors. eta vs tors. theta energy: -47.114 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: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -541.626309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.626309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.119110 (E_RNA) where: Base-Base interactions energy: -398.109 where: short stacking energy: -149.730 Base-Backbone interact. energy: -0.080 local terms energy: -143.967344 where: bonds (distance) C4'-P energy: -20.597 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -20.287 tors. eta vs tors. theta energy: -49.840 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -597.062869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.062869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.306029 (E_RNA) where: Base-Base interactions energy: -431.962 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.041 local terms energy: -165.302682 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -32.063 flat angles P-C4'-P energy: -26.419 tors. eta vs tors. theta energy: -50.337 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -585.141766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.141766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.855224 (E_RNA) where: Base-Base interactions energy: -420.206 where: short stacking energy: -159.036 Base-Backbone interact. energy: -0.002 local terms energy: -166.646367 where: bonds (distance) C4'-P energy: -23.304 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -32.946 flat angles P-C4'-P energy: -26.286 tors. eta vs tors. theta energy: -50.169 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -582.953215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.953215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.096589 (E_RNA) where: Base-Base interactions energy: -420.111 where: short stacking energy: -162.902 Base-Backbone interact. energy: -0.004 local terms energy: -162.981519 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -29.856 flat angles C4'-P-C4' energy: -31.855 flat angles P-C4'-P energy: -25.412 tors. eta vs tors. theta energy: -51.343 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -568.556912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.556912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.809675 (E_RNA) where: Base-Base interactions energy: -416.286 where: short stacking energy: -162.659 Base-Backbone interact. energy: -0.001 local terms energy: -152.522759 where: bonds (distance) C4'-P energy: -22.915 bonds (distance) P-C4' energy: -21.997 flat angles C4'-P-C4' energy: -34.299 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -569.148701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.148701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421668 (E_RNA) where: Base-Base interactions energy: -420.481 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.000 local terms energy: -148.940201 where: bonds (distance) C4'-P energy: -24.388 bonds (distance) P-C4' energy: -23.637 flat angles C4'-P-C4' energy: -30.309 flat angles P-C4'-P energy: -20.754 tors. eta vs tors. theta energy: -49.852 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: 369 Temperature: 1.150000 Total energy: -551.816586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.816586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.214685 (E_RNA) where: Base-Base interactions energy: -420.697 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.002 local terms energy: -131.515541 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -14.084 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -46.485 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -554.136167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.136167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.898750 (E_RNA) where: Base-Base interactions energy: -404.644 where: short stacking energy: -156.406 Base-Backbone interact. energy: -0.591 local terms energy: -149.664448 where: bonds (distance) C4'-P energy: -24.000 bonds (distance) P-C4' energy: -22.585 flat angles C4'-P-C4' energy: -30.843 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -50.252 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: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -542.207944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.207944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.480886 (E_RNA) where: Base-Base interactions energy: -403.743 where: short stacking energy: -152.326 Base-Backbone interact. energy: -0.054 local terms energy: -138.683970 where: bonds (distance) C4'-P energy: -14.847 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -30.642 flat angles P-C4'-P energy: -16.996 tors. eta vs tors. theta energy: -48.246 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: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -543.069804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.069804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.741639 (E_RNA) where: Base-Base interactions energy: -401.853 where: short stacking energy: -154.878 Base-Backbone interact. energy: -0.005 local terms energy: -141.883143 where: bonds (distance) C4'-P energy: -21.579 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -46.483 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -527.149360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.149360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.498934 (E_RNA) where: Base-Base interactions energy: -393.812 where: short stacking energy: -149.537 Base-Backbone interact. energy: -0.004 local terms energy: -133.682780 where: bonds (distance) C4'-P energy: -16.907 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -46.691 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -593.779685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.779685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.003793 (E_RNA) where: Base-Base interactions energy: -419.965 where: short stacking energy: -161.028 Base-Backbone interact. energy: -0.000 local terms energy: -174.038017 where: bonds (distance) C4'-P energy: -34.585 bonds (distance) P-C4' energy: -26.547 flat angles C4'-P-C4' energy: -35.315 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -50.069 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -588.207964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.207964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.237980 (E_RNA) where: Base-Base interactions energy: -424.984 where: short stacking energy: -163.684 Base-Backbone interact. energy: -0.245 local terms energy: -163.008965 where: bonds (distance) C4'-P energy: -30.484 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -48.850 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: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -588.001263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.001263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.609193 (E_RNA) where: Base-Base interactions energy: -426.051 where: short stacking energy: -163.475 Base-Backbone interact. energy: -0.010 local terms energy: -162.548501 where: bonds (distance) C4'-P energy: -30.149 bonds (distance) P-C4' energy: -26.113 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -23.964 tors. eta vs tors. theta energy: -48.817 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -579.891663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.891663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.095842 (E_RNA) where: Base-Base interactions energy: -423.296 where: short stacking energy: -162.607 Base-Backbone interact. energy: -0.003 local terms energy: -156.797112 where: bonds (distance) C4'-P energy: -23.423 bonds (distance) P-C4' energy: -28.664 flat angles C4'-P-C4' energy: -31.949 flat angles P-C4'-P energy: -22.483 tors. eta vs tors. theta energy: -50.279 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: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -572.589579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.589579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.758897 (E_RNA) where: Base-Base interactions energy: -418.365 where: short stacking energy: -165.429 Base-Backbone interact. energy: -0.002 local terms energy: -154.391846 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -48.202 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -548.338577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.338577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.571659 (E_RNA) where: Base-Base interactions energy: -406.019 where: short stacking energy: -153.232 Base-Backbone interact. energy: -0.003 local terms energy: -142.549005 where: bonds (distance) C4'-P energy: -20.170 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: -48.376 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: 10 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -557.479660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.479660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.873516 (E_RNA) where: Base-Base interactions energy: -417.523 where: short stacking energy: -164.576 Base-Backbone interact. energy: -0.002 local terms energy: -140.348240 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -23.148 flat angles C4'-P-C4' energy: -28.452 flat angles P-C4'-P energy: -20.358 tors. eta vs tors. theta energy: -48.551 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: 1 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -550.329158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.329158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.905239 (E_RNA) where: Base-Base interactions energy: -407.762 where: short stacking energy: -155.704 Base-Backbone interact. energy: -0.002 local terms energy: -143.140871 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -27.417 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -15.638 tors. eta vs tors. theta energy: -47.174 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: 5 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -543.337050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.337050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.768132 (E_RNA) where: Base-Base interactions energy: -406.087 where: short stacking energy: -157.250 Base-Backbone interact. energy: 1.297 local terms energy: -139.563897 where: bonds (distance) C4'-P energy: -19.437 bonds (distance) P-C4' energy: -15.950 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.547 tors. eta vs tors. theta energy: -49.606 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.586 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -545.110671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.110671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.682127 (E_RNA) where: Base-Base interactions energy: -394.463 where: short stacking energy: -153.961 Base-Backbone interact. energy: -0.004 local terms energy: -151.215949 where: bonds (distance) C4'-P energy: -24.212 bonds (distance) P-C4' energy: -31.383 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -15.221 tors. eta vs tors. theta energy: -48.982 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -597.865873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.865873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.001221 (E_RNA) where: Base-Base interactions energy: -432.598 where: short stacking energy: -164.706 Base-Backbone interact. energy: -0.160 local terms energy: -165.243127 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -30.633 flat angles C4'-P-C4' energy: -30.029 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -51.331 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: 4 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -587.975376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.975376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.187194 (E_RNA) where: Base-Base interactions energy: -429.408 where: short stacking energy: -167.403 Base-Backbone interact. energy: -0.042 local terms energy: -158.737061 where: bonds (distance) C4'-P energy: -28.860 bonds (distance) P-C4' energy: -23.906 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -581.283501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.283501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.564276 (E_RNA) where: Base-Base interactions energy: -420.437 where: short stacking energy: -160.948 Base-Backbone interact. energy: -0.007 local terms energy: -161.120261 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -29.229 flat angles C4'-P-C4' energy: -32.024 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -52.146 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -585.115998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.115998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.189087 (E_RNA) where: Base-Base interactions energy: -429.850 where: short stacking energy: -164.815 Base-Backbone interact. energy: -0.001 local terms energy: -155.337973 where: bonds (distance) C4'-P energy: -25.763 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -27.963 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -565.719005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.719005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.998390 (E_RNA) where: Base-Base interactions energy: -413.384 where: short stacking energy: -150.915 Base-Backbone interact. energy: -0.010 local terms energy: -152.604561 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.792 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -564.477372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.477372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.939971 (E_RNA) where: Base-Base interactions energy: -412.851 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.012 local terms energy: -152.076938 where: bonds (distance) C4'-P energy: -29.262 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -49.199 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: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -537.729813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.729813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.902253 (E_RNA) where: Base-Base interactions energy: -394.807 where: short stacking energy: -146.740 Base-Backbone interact. energy: -0.417 local terms energy: -143.678320 where: bonds (distance) C4'-P energy: -19.768 bonds (distance) P-C4' energy: -26.884 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -42.661 Dist. restrs. and SS energy: 1.172 (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: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -548.744103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.744103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.069526 (E_RNA) where: Base-Base interactions energy: -417.856 where: short stacking energy: -159.738 Base-Backbone interact. energy: -0.043 local terms energy: -131.170078 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -29.396 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -48.762 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: 371 Temperature: 1.300000 Total energy: -549.584427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.584427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.071825 (E_RNA) where: Base-Base interactions energy: -400.514 where: short stacking energy: -148.047 Base-Backbone interact. energy: -0.018 local terms energy: -149.539586 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -48.966 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -540.291206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.291206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.581901 (E_RNA) where: Base-Base interactions energy: -409.247 where: short stacking energy: -155.750 Base-Backbone interact. energy: -0.003 local terms energy: -131.982351 where: bonds (distance) C4'-P energy: -18.541 bonds (distance) P-C4' energy: -16.056 flat angles C4'-P-C4' energy: -28.935 flat angles P-C4'-P energy: -20.632 tors. eta vs tors. theta energy: -47.818 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.650 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -600.991291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.991291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.132080 (E_RNA) where: Base-Base interactions energy: -440.556 where: short stacking energy: -172.271 Base-Backbone interact. energy: -0.001 local terms energy: -160.575651 where: bonds (distance) C4'-P energy: -23.920 bonds (distance) P-C4' energy: -28.152 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -23.742 tors. eta vs tors. theta energy: -49.625 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -590.685078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.685078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.062048 (E_RNA) where: Base-Base interactions energy: -428.295 where: short stacking energy: -167.297 Base-Backbone interact. energy: -0.292 local terms energy: -162.475502 where: bonds (distance) C4'-P energy: -24.912 bonds (distance) P-C4' energy: -29.854 flat angles C4'-P-C4' energy: -34.966 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -50.702 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: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -589.808775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.808775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.518218 (E_RNA) where: Base-Base interactions energy: -428.601 where: short stacking energy: -165.587 Base-Backbone interact. energy: -0.628 local terms energy: -161.289941 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -23.571 tors. eta vs tors. theta energy: -50.504 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: 4, replica: 6 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -578.264948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.264948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.473594 (E_RNA) where: Base-Base interactions energy: -425.890 where: short stacking energy: -159.208 Base-Backbone interact. energy: 0.105 local terms energy: -152.689356 where: bonds (distance) C4'-P energy: -21.746 bonds (distance) P-C4' energy: -26.598 flat angles C4'-P-C4' energy: -31.721 flat angles P-C4'-P energy: -24.503 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -569.938015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.938015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.395562 (E_RNA) where: Base-Base interactions energy: -412.561 where: short stacking energy: -156.061 Base-Backbone interact. energy: -0.001 local terms energy: -157.833536 where: bonds (distance) C4'-P energy: -24.050 bonds (distance) P-C4' energy: -26.334 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -559.604047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.604047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.754291 (E_RNA) where: Base-Base interactions energy: -406.144 where: short stacking energy: -154.049 Base-Backbone interact. energy: -0.004 local terms energy: -153.606000 where: bonds (distance) C4'-P energy: -26.090 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -25.606 tors. eta vs tors. theta energy: -49.834 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: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -554.290902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.290902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.799086 (E_RNA) where: Base-Base interactions energy: -413.196 where: short stacking energy: -152.158 Base-Backbone interact. energy: -0.001 local terms energy: -141.602002 where: bonds (distance) C4'-P energy: -17.817 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -44.872 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -547.932334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.932334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.735152 (E_RNA) where: Base-Base interactions energy: -413.040 where: short stacking energy: -164.499 Base-Backbone interact. energy: -0.001 local terms energy: -135.694793 where: bonds (distance) C4'-P energy: -12.584 bonds (distance) P-C4' energy: -18.156 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -538.418915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.418915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.465827 (E_RNA) where: Base-Base interactions energy: -394.730 where: short stacking energy: -157.507 Base-Backbone interact. energy: -0.072 local terms energy: -144.663462 where: bonds (distance) C4'-P energy: -22.927 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -27.146 flat angles P-C4'-P energy: -19.935 tors. eta vs tors. theta energy: -47.411 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -546.733889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.733889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.583406 (E_RNA) where: Base-Base interactions energy: -406.181 where: short stacking energy: -157.097 Base-Backbone interact. energy: 0.110 local terms energy: -141.512434 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -22.880 flat angles C4'-P-C4' energy: -26.334 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -48.987 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -593.315623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.315623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.679720 (E_RNA) where: Base-Base interactions energy: -431.244 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.213 local terms energy: -162.222238 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -29.670 flat angles C4'-P-C4' energy: -32.674 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -592.192683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.192683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.630251 (E_RNA) where: Base-Base interactions energy: -427.214 where: short stacking energy: -165.207 Base-Backbone interact. energy: -0.083 local terms energy: -165.332888 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -28.616 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -51.289 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: 4 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -587.797578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.797578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.997315 (E_RNA) where: Base-Base interactions energy: -424.492 where: short stacking energy: -163.927 Base-Backbone interact. energy: -0.002 local terms energy: -163.503851 where: bonds (distance) C4'-P energy: -28.628 bonds (distance) P-C4' energy: -29.866 flat angles C4'-P-C4' energy: -29.692 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -51.340 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: 10 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -581.514535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.514535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.004370 (E_RNA) where: Base-Base interactions energy: -420.834 where: short stacking energy: -164.235 Base-Backbone interact. energy: -0.012 local terms energy: -161.157733 where: bonds (distance) C4'-P energy: -30.299 bonds (distance) P-C4' energy: -20.009 flat angles C4'-P-C4' energy: -33.204 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -577.338914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.338914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.702293 (E_RNA) where: Base-Base interactions energy: -426.588 where: short stacking energy: -165.786 Base-Backbone interact. energy: 0.114 local terms energy: -151.227595 where: bonds (distance) C4'-P energy: -18.622 bonds (distance) P-C4' energy: -24.626 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -559.717331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.717331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.300153 (E_RNA) where: Base-Base interactions energy: -410.271 where: short stacking energy: -155.116 Base-Backbone interact. energy: -0.001 local terms energy: -150.027689 where: bonds (distance) C4'-P energy: -25.026 bonds (distance) P-C4' energy: -28.079 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -45.873 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: 7, replica: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -530.441034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.441034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.658205 (E_RNA) where: Base-Base interactions energy: -398.848 where: short stacking energy: -150.800 Base-Backbone interact. energy: -0.114 local terms energy: -132.696354 where: bonds (distance) C4'-P energy: -23.448 bonds (distance) P-C4' energy: -16.329 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -43.471 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -554.736746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.736746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.145098 (E_RNA) where: Base-Base interactions energy: -413.352 where: short stacking energy: -157.632 Base-Backbone interact. energy: -0.009 local terms energy: -143.129499 where: bonds (distance) C4'-P energy: -22.472 bonds (distance) P-C4' energy: -15.050 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.346 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -545.455626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.455626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.088401 (E_RNA) where: Base-Base interactions energy: -402.596 where: short stacking energy: -149.601 Base-Backbone interact. energy: -0.402 local terms energy: -143.090607 where: bonds (distance) C4'-P energy: -22.120 bonds (distance) P-C4' energy: -20.621 flat angles C4'-P-C4' energy: -30.702 flat angles P-C4'-P energy: -23.069 tors. eta vs tors. theta energy: -46.579 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: 10, replica: 1 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -563.861360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.861360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.497385 (E_RNA) where: Base-Base interactions energy: -414.707 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.021 local terms energy: -149.769455 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -51.098 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -601.039543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.039543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.203233 (E_RNA) where: Base-Base interactions energy: -428.546 where: short stacking energy: -162.612 Base-Backbone interact. energy: -0.000 local terms energy: -172.656339 where: bonds (distance) C4'-P energy: -28.824 bonds (distance) P-C4' energy: -32.938 flat angles C4'-P-C4' energy: -33.684 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -584.201261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.201261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.611056 (E_RNA) where: Base-Base interactions energy: -417.385 where: short stacking energy: -159.174 Base-Backbone interact. energy: -0.031 local terms energy: -167.195407 where: bonds (distance) C4'-P energy: -25.502 bonds (distance) P-C4' energy: -28.432 flat angles C4'-P-C4' energy: -35.608 flat angles P-C4'-P energy: -25.518 tors. eta vs tors. theta energy: -52.135 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: 3, replica: 10 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -582.714981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.714981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.126501 (E_RNA) where: Base-Base interactions energy: -424.315 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.007 local terms energy: -158.804179 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -32.576 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -49.927 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -579.306854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.306854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.576191 (E_RNA) where: Base-Base interactions energy: -416.483 where: short stacking energy: -161.002 Base-Backbone interact. energy: -0.000 local terms energy: -163.092796 where: bonds (distance) C4'-P energy: -31.555 bonds (distance) P-C4' energy: -26.077 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -48.996 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: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -562.177336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.177336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.690815 (E_RNA) where: Base-Base interactions energy: -420.826 where: short stacking energy: -165.825 Base-Backbone interact. energy: -0.002 local terms energy: -141.862512 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -26.099 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -557.142162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.142162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.347900 (E_RNA) where: Base-Base interactions energy: -421.132 where: short stacking energy: -159.187 Base-Backbone interact. energy: -0.067 local terms energy: -136.148947 where: bonds (distance) C4'-P energy: -12.438 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -47.175 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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -551.817520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.817520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.983190 (E_RNA) where: Base-Base interactions energy: -402.872 where: short stacking energy: -151.888 Base-Backbone interact. energy: -0.007 local terms energy: -149.431016 where: bonds (distance) C4'-P energy: -21.352 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -29.557 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -44.447 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.327 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -549.393345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.393345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.363394 (E_RNA) where: Base-Base interactions energy: -405.767 where: short stacking energy: -153.753 Base-Backbone interact. energy: -0.006 local terms energy: -144.591345 where: bonds (distance) C4'-P energy: -23.092 bonds (distance) P-C4' energy: -26.734 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -18.710 tors. eta vs tors. theta energy: -45.805 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: 9, replica: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -542.594981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.594981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.403624 (E_RNA) where: Base-Base interactions energy: -402.280 where: short stacking energy: -151.715 Base-Backbone interact. energy: -0.250 local terms energy: -140.874066 where: bonds (distance) C4'-P energy: -22.478 bonds (distance) P-C4' energy: -25.611 flat angles C4'-P-C4' energy: -24.287 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -47.329 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: 10, replica: 5 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -546.768537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.768537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.231054 (E_RNA) where: Base-Base interactions energy: -404.816 where: short stacking energy: -151.072 Base-Backbone interact. energy: -0.001 local terms energy: -142.413126 where: bonds (distance) C4'-P energy: -29.741 bonds (distance) P-C4' energy: -28.740 flat angles C4'-P-C4' energy: -28.176 flat angles P-C4'-P energy: -8.109 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -607.201861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.201861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.342661 (E_RNA) where: Base-Base interactions energy: -435.014 where: short stacking energy: -172.933 Base-Backbone interact. energy: -0.001 local terms energy: -172.547928 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -31.674 flat angles C4'-P-C4' energy: -33.533 flat angles P-C4'-P energy: -28.288 tors. eta vs tors. theta energy: -51.714 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.219 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -584.814395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.814395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.972054 (E_RNA) where: Base-Base interactions energy: -431.138 where: short stacking energy: -166.931 Base-Backbone interact. energy: -0.002 local terms energy: -153.831457 where: bonds (distance) C4'-P energy: -25.342 bonds (distance) P-C4' energy: -27.877 flat angles C4'-P-C4' energy: -28.344 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -50.140 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -585.990411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.990411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.603106 (E_RNA) where: Base-Base interactions energy: -427.895 where: short stacking energy: -168.002 Base-Backbone interact. energy: 1.076 local terms energy: -159.783918 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -27.410 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -25.447 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -572.342693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.342693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.507287 (E_RNA) where: Base-Base interactions energy: -424.437 where: short stacking energy: -165.671 Base-Backbone interact. energy: -0.002 local terms energy: -148.068070 where: bonds (distance) C4'-P energy: -19.864 bonds (distance) P-C4' energy: -20.874 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -26.119 tors. eta vs tors. theta energy: -48.398 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -566.207365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.207365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.692814 (E_RNA) where: Base-Base interactions energy: -423.523 where: short stacking energy: -162.078 Base-Backbone interact. energy: -0.005 local terms energy: -143.164554 where: bonds (distance) C4'-P energy: -21.494 bonds (distance) P-C4' energy: -23.858 flat angles C4'-P-C4' energy: -25.621 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -48.698 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: 7 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -559.134032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.134032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.279081 (E_RNA) where: Base-Base interactions energy: -408.655 where: short stacking energy: -159.485 Base-Backbone interact. energy: -0.009 local terms energy: -152.790065 where: bonds (distance) C4'-P energy: -25.739 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -48.448 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.175 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -552.365359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.365359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.214032 (E_RNA) where: Base-Base interactions energy: -409.415 where: short stacking energy: -160.863 Base-Backbone interact. energy: -0.157 local terms energy: -143.779689 where: bonds (distance) C4'-P energy: -26.564 bonds (distance) P-C4' energy: -23.474 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -16.080 tors. eta vs tors. theta energy: -48.545 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.138 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -536.422228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.422228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.899636 (E_RNA) where: Base-Base interactions energy: -404.929 where: short stacking energy: -155.130 Base-Backbone interact. energy: -0.020 local terms energy: -132.950065 where: bonds (distance) C4'-P energy: -21.136 bonds (distance) P-C4' energy: -21.121 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -12.861 tors. eta vs tors. theta energy: -49.137 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: 2 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -548.988892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.988892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.012328 (E_RNA) where: Base-Base interactions energy: -407.905 where: short stacking energy: -150.251 Base-Backbone interact. energy: -0.011 local terms energy: -141.095408 where: bonds (distance) C4'-P energy: -20.499 bonds (distance) P-C4' energy: -23.922 flat angles C4'-P-C4' energy: -25.592 flat angles P-C4'-P energy: -20.070 tors. eta vs tors. theta energy: -51.013 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -546.659295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.659295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.751442 (E_RNA) where: Base-Base interactions energy: -406.104 where: short stacking energy: -159.273 Base-Backbone interact. energy: -0.001 local terms energy: -141.646419 where: bonds (distance) C4'-P energy: -11.900 bonds (distance) P-C4' energy: -32.409 flat angles C4'-P-C4' energy: -27.502 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -46.901 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -606.292369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.292369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.510689 (E_RNA) where: Base-Base interactions energy: -445.064 where: short stacking energy: -170.868 Base-Backbone interact. energy: -0.001 local terms energy: -161.463000 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -33.453 flat angles P-C4'-P energy: -26.431 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.017 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -595.125860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.125860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.346403 (E_RNA) where: Base-Base interactions energy: -431.861 where: short stacking energy: -165.136 Base-Backbone interact. energy: -0.006 local terms energy: -163.528582 where: bonds (distance) C4'-P energy: -28.281 bonds (distance) P-C4' energy: -31.416 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -52.284 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -581.586067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.586067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.179391 (E_RNA) where: Base-Base interactions energy: -425.013 where: short stacking energy: -165.545 Base-Backbone interact. energy: -0.004 local terms energy: -157.162398 where: bonds (distance) C4'-P energy: -29.170 bonds (distance) P-C4' energy: -27.631 flat angles C4'-P-C4' energy: -28.839 flat angles P-C4'-P energy: -23.386 tors. eta vs tors. theta energy: -48.135 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: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -576.989670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.989670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.293741 (E_RNA) where: Base-Base interactions energy: -424.459 where: short stacking energy: -165.928 Base-Backbone interact. energy: 0.244 local terms energy: -153.078363 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.584 tors. eta vs tors. theta energy: -49.119 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: 7 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -572.661048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.661048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.243911 (E_RNA) where: Base-Base interactions energy: -425.079 where: short stacking energy: -167.653 Base-Backbone interact. energy: -0.280 local terms energy: -147.884188 where: bonds (distance) C4'-P energy: -21.307 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -28.458 flat angles P-C4'-P energy: -21.776 tors. eta vs tors. theta energy: -49.287 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -565.255979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.255979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.533694 (E_RNA) where: Base-Base interactions energy: -422.361 where: short stacking energy: -157.148 Base-Backbone interact. energy: -0.008 local terms energy: -143.164731 where: bonds (distance) C4'-P energy: -24.491 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -28.394 flat angles P-C4'-P energy: -13.006 tors. eta vs tors. theta energy: -48.826 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -559.752596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.752596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.182901 (E_RNA) where: Base-Base interactions energy: -414.716 where: short stacking energy: -159.454 Base-Backbone interact. energy: -0.003 local terms energy: -145.464364 where: bonds (distance) C4'-P energy: -19.618 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.855 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: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -552.022365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.022365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.300349 (E_RNA) where: Base-Base interactions energy: -407.974 where: short stacking energy: -156.943 Base-Backbone interact. energy: -0.032 local terms energy: -144.294968 where: bonds (distance) C4'-P energy: -16.825 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -28.083 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -50.113 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: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -536.016571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.016571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.725339 (E_RNA) where: Base-Base interactions energy: -392.083 where: short stacking energy: -150.740 Base-Backbone interact. energy: -0.165 local terms energy: -144.477433 where: bonds (distance) C4'-P energy: -24.840 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -23.425 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -47.421 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -540.156218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.156218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.053522 (E_RNA) where: Base-Base interactions energy: -403.056 where: short stacking energy: -158.033 Base-Backbone interact. energy: -0.166 local terms energy: -137.831355 where: bonds (distance) C4'-P energy: -26.169 bonds (distance) P-C4' energy: -18.790 flat angles C4'-P-C4' energy: -23.427 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -45.946 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -595.572724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.572724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.674778 (E_RNA) where: Base-Base interactions energy: -434.613 where: short stacking energy: -170.659 Base-Backbone interact. energy: -0.001 local terms energy: -161.677038 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -30.657 flat angles C4'-P-C4' energy: -29.551 flat angles P-C4'-P energy: -25.080 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.616 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -594.169603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.169603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.289620 (E_RNA) where: Base-Base interactions energy: -434.931 where: short stacking energy: -173.240 Base-Backbone interact. energy: -0.002 local terms energy: -159.356993 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -23.886 flat angles C4'-P-C4' energy: -32.902 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -51.984 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: 4 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -580.552032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.552032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.051490 (E_RNA) where: Base-Base interactions energy: -426.624 where: short stacking energy: -164.552 Base-Backbone interact. energy: -0.001 local terms energy: -154.426366 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -23.403 flat angles C4'-P-C4' energy: -32.897 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -51.656 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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -580.084017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.084017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.220559 (E_RNA) where: Base-Base interactions energy: -425.008 where: short stacking energy: -163.636 Base-Backbone interact. energy: -0.001 local terms energy: -155.211536 where: bonds (distance) C4'-P energy: -26.904 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -31.159 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -49.006 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -573.732219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.732219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.041825 (E_RNA) where: Base-Base interactions energy: -424.650 where: short stacking energy: -161.729 Base-Backbone interact. energy: -0.002 local terms energy: -149.713671 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -30.190 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -49.710 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -554.812418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.812418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.267746 (E_RNA) where: Base-Base interactions energy: -409.887 where: short stacking energy: -155.667 Base-Backbone interact. energy: -0.002 local terms energy: -145.378875 where: bonds (distance) C4'-P energy: -18.207 bonds (distance) P-C4' energy: -24.958 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -48.442 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: 377 Temperature: 1.200000 Total energy: -550.603540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.603540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.262332 (E_RNA) where: Base-Base interactions energy: -409.842 where: short stacking energy: -157.508 Base-Backbone interact. energy: -0.003 local terms energy: -141.417465 where: bonds (distance) C4'-P energy: -17.442 bonds (distance) P-C4' energy: -27.163 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -44.963 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: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -551.461746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.461746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.189973 (E_RNA) where: Base-Base interactions energy: -406.769 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.083 local terms energy: -145.337706 where: bonds (distance) C4'-P energy: -26.064 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -48.061 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: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -536.350856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.350856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.065267 (E_RNA) where: Base-Base interactions energy: -399.300 where: short stacking energy: -153.085 Base-Backbone interact. energy: 2.202 local terms energy: -139.966831 where: bonds (distance) C4'-P energy: -19.822 bonds (distance) P-C4' energy: -19.499 flat angles C4'-P-C4' energy: -29.413 flat angles P-C4'-P energy: -20.591 tors. eta vs tors. theta energy: -50.641 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: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -537.119197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.119197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.550614 (E_RNA) where: Base-Base interactions energy: -390.501 where: short stacking energy: -150.341 Base-Backbone interact. energy: 2.758 local terms energy: -149.807584 where: bonds (distance) C4'-P energy: -22.115 bonds (distance) P-C4' energy: -32.089 flat angles C4'-P-C4' energy: -30.630 flat angles P-C4'-P energy: -15.417 tors. eta vs tors. theta energy: -49.557 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: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -594.664262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.664262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.251725 (E_RNA) where: Base-Base interactions energy: -432.776 where: short stacking energy: -169.182 Base-Backbone interact. energy: -0.000 local terms energy: -162.588248 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -31.457 flat angles C4'-P-C4' energy: -32.678 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.669 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.113 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -586.322591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.322591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.504969 (E_RNA) where: Base-Base interactions energy: -428.237 where: short stacking energy: -165.822 Base-Backbone interact. energy: -0.004 local terms energy: -158.263586 where: bonds (distance) C4'-P energy: -26.889 bonds (distance) P-C4' energy: -27.890 flat angles C4'-P-C4' energy: -30.905 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -48.894 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: 10 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -586.724902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.724902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.024757 (E_RNA) where: Base-Base interactions energy: -421.276 where: short stacking energy: -162.582 Base-Backbone interact. energy: -0.003 local terms energy: -165.745715 where: bonds (distance) C4'-P energy: -26.720 bonds (distance) P-C4' energy: -32.649 flat angles C4'-P-C4' energy: -34.011 flat angles P-C4'-P energy: -21.601 tors. eta vs tors. theta energy: -50.765 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -581.567575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.567575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.010364 (E_RNA) where: Base-Base interactions energy: -424.317 where: short stacking energy: -166.524 Base-Backbone interact. energy: -0.215 local terms energy: -157.478336 where: bonds (distance) C4'-P energy: -23.619 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -50.170 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: 6 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -573.987785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.987785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.671973 (E_RNA) where: Base-Base interactions energy: -414.219 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.576 local terms energy: -159.876962 where: bonds (distance) C4'-P energy: -24.993 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -564.666953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.666953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.176440 (E_RNA) where: Base-Base interactions energy: -407.386 where: short stacking energy: -162.808 Base-Backbone interact. energy: -0.033 local terms energy: -157.757726 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -31.800 flat angles C4'-P-C4' energy: -32.373 flat angles P-C4'-P energy: -19.849 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -550.480606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.480606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.732079 (E_RNA) where: Base-Base interactions energy: -411.621 where: short stacking energy: -153.469 Base-Backbone interact. energy: -0.007 local terms energy: -139.103333 where: bonds (distance) C4'-P energy: -23.938 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -19.661 flat angles P-C4'-P energy: -20.539 tors. eta vs tors. theta energy: -48.769 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -542.840716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.840716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.374355 (E_RNA) where: Base-Base interactions energy: -392.838 where: short stacking energy: -144.873 Base-Backbone interact. energy: -0.318 local terms energy: -150.217942 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -29.816 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -45.594 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: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -540.411931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.411931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.917490 (E_RNA) where: Base-Base interactions energy: -394.622 where: short stacking energy: -157.204 Base-Backbone interact. energy: -0.022 local terms energy: -149.846331 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -27.512 flat angles C4'-P-C4' energy: -29.279 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -48.121 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.572 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -536.100334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.100334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.989422 (E_RNA) where: Base-Base interactions energy: -401.634 where: short stacking energy: -158.451 Base-Backbone interact. energy: -0.006 local terms energy: -135.349858 where: bonds (distance) C4'-P energy: -21.450 bonds (distance) P-C4' energy: -20.024 flat angles C4'-P-C4' energy: -28.189 flat angles P-C4'-P energy: -18.827 tors. eta vs tors. theta energy: -46.860 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -598.186387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.186387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.464613 (E_RNA) where: Base-Base interactions energy: -432.338 where: short stacking energy: -174.297 Base-Backbone interact. energy: -0.000 local terms energy: -166.126384 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -31.345 flat angles P-C4'-P energy: -25.191 tors. eta vs tors. theta energy: -50.278 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: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -594.653893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.653893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.154084 (E_RNA) where: Base-Base interactions energy: -424.413 where: short stacking energy: -165.413 Base-Backbone interact. energy: -0.001 local terms energy: -170.739985 where: bonds (distance) C4'-P energy: -35.102 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -577.534426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.534426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.211620 (E_RNA) where: Base-Base interactions energy: -419.280 where: short stacking energy: -161.368 Base-Backbone interact. energy: -0.002 local terms energy: -158.929466 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -26.847 flat angles C4'-P-C4' energy: -29.884 flat angles P-C4'-P energy: -26.754 tors. eta vs tors. theta energy: -49.333 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -575.200323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.200323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.895047 (E_RNA) where: Base-Base interactions energy: -421.202 where: short stacking energy: -164.562 Base-Backbone interact. energy: -0.008 local terms energy: -154.685367 where: bonds (distance) C4'-P energy: -23.116 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -33.879 flat angles P-C4'-P energy: -23.580 tors. eta vs tors. theta energy: -49.276 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: 379 Temperature: 1.100000 Total energy: -571.747341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.747341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.117780 (E_RNA) where: Base-Base interactions energy: -412.586 where: short stacking energy: -159.755 Base-Backbone interact. energy: -0.002 local terms energy: -159.530064 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -24.475 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -50.521 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -564.872058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.872058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.499307 (E_RNA) where: Base-Base interactions energy: -408.582 where: short stacking energy: -156.438 Base-Backbone interact. energy: -0.001 local terms energy: -156.915430 where: bonds (distance) C4'-P energy: -24.255 bonds (distance) P-C4' energy: -27.893 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -49.936 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: 7, replica: 7 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -566.131965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.131965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.678067 (E_RNA) where: Base-Base interactions energy: -418.163 where: short stacking energy: -158.872 Base-Backbone interact. energy: -0.013 local terms energy: -148.502819 where: bonds (distance) C4'-P energy: -22.599 bonds (distance) P-C4' energy: -27.151 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -48.654 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: 8, replica: 1 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -542.703616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.703616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.821553 (E_RNA) where: Base-Base interactions energy: -403.007 where: short stacking energy: -152.220 Base-Backbone interact. energy: -0.094 local terms energy: -141.392694 where: bonds (distance) C4'-P energy: -23.414 bonds (distance) P-C4' energy: -17.530 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -23.222 tors. eta vs tors. theta energy: -48.846 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.672 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -548.507856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.507856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.024374 (E_RNA) where: Base-Base interactions energy: -409.193 where: short stacking energy: -157.755 Base-Backbone interact. energy: 1.239 local terms energy: -141.070801 where: bonds (distance) C4'-P energy: -27.259 bonds (distance) P-C4' energy: -17.579 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -45.578 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: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -544.405992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.405992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.821766 (E_RNA) where: Base-Base interactions energy: -410.204 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.002 local terms energy: -135.873833 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -26.682 flat angles C4'-P-C4' energy: -21.629 flat angles P-C4'-P energy: -21.978 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.258 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -599.523873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.523873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.684812 (E_RNA) where: Base-Base interactions energy: -430.622 where: short stacking energy: -170.479 Base-Backbone interact. energy: -0.001 local terms energy: -169.304760 where: bonds (distance) C4'-P energy: -28.892 bonds (distance) P-C4' energy: -35.242 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -21.053 tors. eta vs tors. theta energy: -49.448 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.243 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -604.302354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.302354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.341651 (E_RNA) where: Base-Base interactions energy: -439.300 where: short stacking energy: -171.433 Base-Backbone interact. energy: -0.001 local terms energy: -165.041205 where: bonds (distance) C4'-P energy: -29.876 bonds (distance) P-C4' energy: -28.590 flat angles C4'-P-C4' energy: -30.608 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -575.217731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.865335 (E_RNA) where: Base-Base interactions energy: -423.931 where: short stacking energy: -161.620 Base-Backbone interact. energy: -0.034 local terms energy: -151.900411 where: bonds (distance) C4'-P energy: -29.614 bonds (distance) P-C4' energy: -19.138 flat angles C4'-P-C4' energy: -28.663 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -574.447271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.447271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.716088 (E_RNA) where: Base-Base interactions energy: -421.377 where: short stacking energy: -161.944 Base-Backbone interact. energy: -0.289 local terms energy: -153.050343 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -21.381 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.983 tors. eta vs tors. theta energy: -48.747 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: 6 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -574.742844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.742844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.882271 (E_RNA) where: Base-Base interactions energy: -424.867 where: short stacking energy: -158.651 Base-Backbone interact. energy: -0.043 local terms energy: -149.972808 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -30.146 flat angles P-C4'-P energy: -17.004 tors. eta vs tors. theta energy: -49.657 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -568.550857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.550857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.144725 (E_RNA) where: Base-Base interactions energy: -416.692 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.001 local terms energy: -152.451279 where: bonds (distance) C4'-P energy: -20.944 bonds (distance) P-C4' energy: -24.215 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -26.719 tors. eta vs tors. theta energy: -47.928 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -557.719030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.719030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.679757 (E_RNA) where: Base-Base interactions energy: -402.455 where: short stacking energy: -159.761 Base-Backbone interact. energy: -0.001 local terms energy: -156.224190 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -31.029 flat angles P-C4'-P energy: -22.649 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -552.771398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.771398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.369432 (E_RNA) where: Base-Base interactions energy: -406.373 where: short stacking energy: -153.346 Base-Backbone interact. energy: 0.167 local terms energy: -149.571952 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -28.320 flat angles C4'-P-C4' energy: -26.816 flat angles P-C4'-P energy: -18.149 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.409 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -552.230064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.230064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.922119 (E_RNA) where: Base-Base interactions energy: -406.345 where: short stacking energy: -147.847 Base-Backbone interact. energy: -0.411 local terms energy: -147.555058 where: bonds (distance) C4'-P energy: -16.094 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -31.437 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -50.510 Dist. restrs. and SS energy: 0.692 (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: 9 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -537.337326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.337326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.199691 (E_RNA) where: Base-Base interactions energy: -396.068 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.002 local terms energy: -142.129453 where: bonds (distance) C4'-P energy: -24.298 bonds (distance) P-C4' energy: -21.843 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -15.999 tors. eta vs tors. theta energy: -46.926 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -600.268024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.268024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.653258 (E_RNA) where: Base-Base interactions energy: -434.734 where: short stacking energy: -169.843 Base-Backbone interact. energy: -0.299 local terms energy: -165.619672 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -33.517 flat angles P-C4'-P energy: -25.163 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -596.822207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.822207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.146541 (E_RNA) where: Base-Base interactions energy: -433.992 where: short stacking energy: -166.961 Base-Backbone interact. energy: -0.001 local terms energy: -163.153614 where: bonds (distance) C4'-P energy: -31.341 bonds (distance) P-C4' energy: -27.053 flat angles C4'-P-C4' energy: -30.079 flat angles P-C4'-P energy: -23.467 tors. eta vs tors. theta energy: -51.213 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -571.263778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.263778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.643924 (E_RNA) where: Base-Base interactions energy: -418.726 where: short stacking energy: -158.820 Base-Backbone interact. energy: -0.580 local terms energy: -152.337579 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -29.806 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -47.987 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -591.539510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.539510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.963541 (E_RNA) where: Base-Base interactions energy: -424.662 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.001 local terms energy: -167.300527 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -26.387 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -28.487 tors. eta vs tors. theta energy: -50.857 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: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -570.036137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.036137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.061728 (E_RNA) where: Base-Base interactions energy: -418.616 where: short stacking energy: -156.097 Base-Backbone interact. energy: -0.003 local terms energy: -151.442790 where: bonds (distance) C4'-P energy: -22.272 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -45.847 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: 6, replica: 7 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -564.669942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.669942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.800336 (E_RNA) where: Base-Base interactions energy: -417.408 where: short stacking energy: -159.186 Base-Backbone interact. energy: -0.003 local terms energy: -149.173738 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -559.215244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.215244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.573105 (E_RNA) where: Base-Base interactions energy: -404.348 where: short stacking energy: -155.983 Base-Backbone interact. energy: -0.003 local terms energy: -155.222872 where: bonds (distance) C4'-P energy: -23.839 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -32.792 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -49.659 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -553.196146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.196146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490965 (E_RNA) where: Base-Base interactions energy: -404.254 where: short stacking energy: -151.146 Base-Backbone interact. energy: -0.174 local terms energy: -149.063673 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -24.277 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -47.590 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: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -539.229300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.229300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.911013 (E_RNA) where: Base-Base interactions energy: -398.933 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.009 local terms energy: -143.517922 where: bonds (distance) C4'-P energy: -16.186 bonds (distance) P-C4' energy: -27.226 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -22.923 tors. eta vs tors. theta energy: -47.443 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -532.829083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.829083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.298245 (E_RNA) where: Base-Base interactions energy: -393.101 where: short stacking energy: -150.291 Base-Backbone interact. energy: -0.001 local terms energy: -140.525087 where: bonds (distance) C4'-P energy: -17.202 bonds (distance) P-C4' energy: -21.756 flat angles C4'-P-C4' energy: -28.768 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -599.692174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.692174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.991142 (E_RNA) where: Base-Base interactions energy: -430.155 where: short stacking energy: -171.571 Base-Backbone interact. energy: -0.007 local terms energy: -169.829051 where: bonds (distance) C4'-P energy: -25.901 bonds (distance) P-C4' energy: -33.888 flat angles C4'-P-C4' energy: -34.160 flat angles P-C4'-P energy: -24.644 tors. eta vs tors. theta energy: -51.236 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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -596.733559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.733559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.922113 (E_RNA) where: Base-Base interactions energy: -437.075 where: short stacking energy: -166.601 Base-Backbone interact. energy: -0.001 local terms energy: -159.964062 where: bonds (distance) C4'-P energy: -27.628 bonds (distance) P-C4' energy: -25.728 flat angles C4'-P-C4' energy: -33.751 flat angles P-C4'-P energy: -22.207 tors. eta vs tors. theta energy: -50.651 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.118 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -593.882929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.882929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.283974 (E_RNA) where: Base-Base interactions energy: -432.644 where: short stacking energy: -167.536 Base-Backbone interact. energy: -0.002 local terms energy: -162.124025 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -32.329 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -24.752 tors. eta vs tors. theta energy: -49.955 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.486 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -567.838209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.838209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.467659 (E_RNA) where: Base-Base interactions energy: -425.125 where: short stacking energy: -164.228 Base-Backbone interact. energy: -0.292 local terms energy: -143.050695 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -27.176 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: -47.629 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: 5, replica: 7 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -571.259986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.259986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.671233 (E_RNA) where: Base-Base interactions energy: -414.939 where: short stacking energy: -164.241 Base-Backbone interact. energy: -0.001 local terms energy: -157.065544 where: bonds (distance) C4'-P energy: -28.322 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -30.769 flat angles P-C4'-P energy: -24.399 tors. eta vs tors. theta energy: -46.513 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -568.560208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.560208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.751299 (E_RNA) where: Base-Base interactions energy: -416.146 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.575 local terms energy: -152.541163 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -26.410 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -568.178583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.178583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.601317 (E_RNA) where: Base-Base interactions energy: -410.275 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.052 local terms energy: -158.274517 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -21.505 tors. eta vs tors. theta energy: -49.988 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: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -549.904347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.904347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.309466 (E_RNA) where: Base-Base interactions energy: -409.095 where: short stacking energy: -155.022 Base-Backbone interact. energy: -0.123 local terms energy: -141.091309 where: bonds (distance) C4'-P energy: -19.755 bonds (distance) P-C4' energy: -23.557 flat angles C4'-P-C4' energy: -26.588 flat angles P-C4'-P energy: -21.238 tors. eta vs tors. theta energy: -49.953 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -548.129774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.129774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.532968 (E_RNA) where: Base-Base interactions energy: -401.879 where: short stacking energy: -151.968 Base-Backbone interact. energy: -0.021 local terms energy: -146.842162 where: bonds (distance) C4'-P energy: -26.045 bonds (distance) P-C4' energy: -24.484 flat angles C4'-P-C4' energy: -33.285 flat angles P-C4'-P energy: -13.990 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.208 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -533.286005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.286005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.921574 (E_RNA) where: Base-Base interactions energy: -401.199 where: short stacking energy: -147.102 Base-Backbone interact. energy: -0.077 local terms energy: -134.415772 where: bonds (distance) C4'-P energy: -19.915 bonds (distance) P-C4' energy: -21.906 flat angles C4'-P-C4' energy: -28.695 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -47.518 Dist. restrs. and SS energy: 0.636 (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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -603.914902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.914902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.346302 (E_RNA) where: Base-Base interactions energy: -438.084 where: short stacking energy: -169.185 Base-Backbone interact. energy: -0.000 local terms energy: -166.296526 where: bonds (distance) C4'-P energy: -24.099 bonds (distance) P-C4' energy: -31.575 flat angles C4'-P-C4' energy: -34.781 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.431 (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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -585.689212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.689212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.113176 (E_RNA) where: Base-Base interactions energy: -421.764 where: short stacking energy: -161.545 Base-Backbone interact. energy: -0.010 local terms energy: -164.339049 where: bonds (distance) C4'-P energy: -27.083 bonds (distance) P-C4' energy: -30.905 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -49.439 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -591.390655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.390655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.680557 (E_RNA) where: Base-Base interactions energy: -430.563 where: short stacking energy: -166.257 Base-Backbone interact. energy: -0.004 local terms energy: -161.114388 where: bonds (distance) C4'-P energy: -25.378 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -32.363 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.165 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: 7 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -570.886294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.886294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.568642 (E_RNA) where: Base-Base interactions energy: -426.019 where: short stacking energy: -163.967 Base-Backbone interact. energy: -0.049 local terms energy: -145.713277 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -27.988 flat angles P-C4'-P energy: -17.951 tors. eta vs tors. theta energy: -51.443 Dist. restrs. and SS energy: 0.682 (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: 383 Temperature: 1.100000 Total energy: -566.576788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.576788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.896974 (E_RNA) where: Base-Base interactions energy: -416.739 where: short stacking energy: -164.306 Base-Backbone interact. energy: -0.027 local terms energy: -150.131015 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -25.925 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -50.273 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: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -567.092672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.092672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.493702 (E_RNA) where: Base-Base interactions energy: -419.540 where: short stacking energy: -162.027 Base-Backbone interact. energy: -0.008 local terms energy: -147.945259 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -27.031 flat angles C4'-P-C4' energy: -27.046 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -50.166 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: 383 Temperature: 1.200000 Total energy: -567.082169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.082169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.461850 (E_RNA) where: Base-Base interactions energy: -414.324 where: short stacking energy: -161.652 Base-Backbone interact. energy: -0.003 local terms energy: -153.220731 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -34.631 flat angles P-C4'-P energy: -22.690 tors. eta vs tors. theta energy: -52.086 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -543.293774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.293774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.410019 (E_RNA) where: Base-Base interactions energy: -408.425 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.045 local terms energy: -142.118045 where: bonds (distance) C4'-P energy: -15.271 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -49.232 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.177 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -551.548084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.548084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.279726 (E_RNA) where: Base-Base interactions energy: -406.819 where: short stacking energy: -153.418 Base-Backbone interact. energy: -0.005 local terms energy: -145.455849 where: bonds (distance) C4'-P energy: -16.519 bonds (distance) P-C4' energy: -29.518 flat angles C4'-P-C4' energy: -26.028 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -48.577 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -531.819640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.819640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.111478 (E_RNA) where: Base-Base interactions energy: -394.330 where: short stacking energy: -148.933 Base-Backbone interact. energy: -0.007 local terms energy: -138.800935 where: bonds (distance) C4'-P energy: -16.527 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -48.080 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -601.445565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.445565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.002062 (E_RNA) where: Base-Base interactions energy: -431.634 where: short stacking energy: -168.076 Base-Backbone interact. energy: -0.240 local terms energy: -170.128014 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -32.780 flat angles C4'-P-C4' energy: -33.443 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -50.068 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -591.728673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.728673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.075853 (E_RNA) where: Base-Base interactions energy: -427.660 where: short stacking energy: -165.119 Base-Backbone interact. energy: -0.001 local terms energy: -164.414952 where: bonds (distance) C4'-P energy: -28.718 bonds (distance) P-C4' energy: -30.089 flat angles C4'-P-C4' energy: -31.576 flat angles P-C4'-P energy: -25.586 tors. eta vs tors. theta energy: -48.445 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: 384 Temperature: 1.000000 Total energy: -583.473992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.473992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.631754 (E_RNA) where: Base-Base interactions energy: -431.526 where: short stacking energy: -164.268 Base-Backbone interact. energy: -0.012 local terms energy: -154.407322 where: bonds (distance) C4'-P energy: -26.836 bonds (distance) P-C4' energy: -25.093 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -47.943 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -579.676250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.676250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.875854 (E_RNA) where: Base-Base interactions energy: -422.537 where: short stacking energy: -162.787 Base-Backbone interact. energy: -0.001 local terms energy: -157.337829 where: bonds (distance) C4'-P energy: -23.155 bonds (distance) P-C4' energy: -25.703 flat angles C4'-P-C4' energy: -32.022 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -49.194 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -571.877021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.877021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.562031 (E_RNA) where: Base-Base interactions energy: -421.240 where: short stacking energy: -161.261 Base-Backbone interact. energy: -0.010 local terms energy: -151.311489 where: bonds (distance) C4'-P energy: -22.640 bonds (distance) P-C4' energy: -24.730 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -51.970 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: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -569.772607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.772607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.505680 (E_RNA) where: Base-Base interactions energy: -419.104 where: short stacking energy: -159.113 Base-Backbone interact. energy: -0.455 local terms energy: -150.946233 where: bonds (distance) C4'-P energy: -26.066 bonds (distance) P-C4' energy: -27.316 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -20.213 tors. eta vs tors. theta energy: -48.783 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: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -560.494238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.494238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.960354 (E_RNA) where: Base-Base interactions energy: -415.959 where: short stacking energy: -157.550 Base-Backbone interact. energy: -0.043 local terms energy: -144.958884 where: bonds (distance) C4'-P energy: -23.625 bonds (distance) P-C4' energy: -18.711 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -50.361 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -562.489016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.489016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.117525 (E_RNA) where: Base-Base interactions energy: -405.550 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.126 local terms energy: -158.087499 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.896 flat angles C4'-P-C4' energy: -31.921 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -51.205 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -551.970472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.970472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.233150 (E_RNA) where: Base-Base interactions energy: -404.786 where: short stacking energy: -156.616 Base-Backbone interact. energy: -0.002 local terms energy: -147.445460 where: bonds (distance) C4'-P energy: -21.897 bonds (distance) P-C4' energy: -22.453 flat angles C4'-P-C4' energy: -30.498 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -47.615 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: 10, replica: 9 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -538.093086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.093086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.386207 (E_RNA) where: Base-Base interactions energy: -403.887 where: short stacking energy: -151.677 Base-Backbone interact. energy: -0.125 local terms energy: -134.374358 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -21.437 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -13.409 tors. eta vs tors. theta energy: -48.443 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -595.382514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.382514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.007894 (E_RNA) where: Base-Base interactions energy: -432.588 where: short stacking energy: -168.525 Base-Backbone interact. energy: -0.001 local terms energy: -163.419317 where: bonds (distance) C4'-P energy: -29.125 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -26.141 tors. eta vs tors. theta energy: -49.021 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -593.107685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.107685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.236682 (E_RNA) where: Base-Base interactions energy: -431.053 where: short stacking energy: -167.731 Base-Backbone interact. energy: -0.281 local terms energy: -161.902495 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.625 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -49.446 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -589.240217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.240217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.346784 (E_RNA) where: Base-Base interactions energy: -430.536 where: short stacking energy: -161.432 Base-Backbone interact. energy: -0.002 local terms energy: -159.192266 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -28.117 flat angles P-C4'-P energy: -25.852 tors. eta vs tors. theta energy: -50.085 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.383 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -574.129885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.129885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.460469 (E_RNA) where: Base-Base interactions energy: -423.237 where: short stacking energy: -165.109 Base-Backbone interact. energy: -0.710 local terms energy: -150.513414 where: bonds (distance) C4'-P energy: -22.799 bonds (distance) P-C4' energy: -28.206 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -23.650 tors. eta vs tors. theta energy: -45.730 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -568.250975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.250975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.880745 (E_RNA) where: Base-Base interactions energy: -419.509 where: short stacking energy: -158.704 Base-Backbone interact. energy: -0.055 local terms energy: -149.317438 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -28.816 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -49.852 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: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -571.266453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.266453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.461472 (E_RNA) where: Base-Base interactions energy: -421.517 where: short stacking energy: -165.064 Base-Backbone interact. energy: -0.001 local terms energy: -149.943127 where: bonds (distance) C4'-P energy: -16.188 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -33.649 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -49.775 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: 7, replica: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -564.454154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.454154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.689094 (E_RNA) where: Base-Base interactions energy: -408.127 where: short stacking energy: -155.370 Base-Backbone interact. energy: 0.808 local terms energy: -157.369669 where: bonds (distance) C4'-P energy: -27.346 bonds (distance) P-C4' energy: -26.898 flat angles C4'-P-C4' energy: -32.078 flat angles P-C4'-P energy: -20.644 tors. eta vs tors. theta energy: -50.403 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -550.881830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.881830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.116918 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -155.004 Base-Backbone interact. energy: -0.000 local terms energy: -149.844881 where: bonds (distance) C4'-P energy: -26.840 bonds (distance) P-C4' energy: -27.175 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.326 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -540.563434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.563434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.167073 (E_RNA) where: Base-Base interactions energy: -407.374 where: short stacking energy: -153.619 Base-Backbone interact. energy: -0.031 local terms energy: -133.762608 where: bonds (distance) C4'-P energy: -16.686 bonds (distance) P-C4' energy: -24.726 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -15.911 tors. eta vs tors. theta energy: -48.727 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -533.970929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.970929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.844017 (E_RNA) where: Base-Base interactions energy: -391.910 where: short stacking energy: -156.143 Base-Backbone interact. energy: -0.001 local terms energy: -142.932252 where: bonds (distance) C4'-P energy: -21.416 bonds (distance) P-C4' energy: -26.299 flat angles C4'-P-C4' energy: -28.887 flat angles P-C4'-P energy: -17.803 tors. eta vs tors. theta energy: -48.527 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -606.392469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.392469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.551985 (E_RNA) where: Base-Base interactions energy: -435.362 where: short stacking energy: -167.261 Base-Backbone interact. energy: -0.001 local terms energy: -171.189685 where: bonds (distance) C4'-P energy: -30.049 bonds (distance) P-C4' energy: -28.042 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -593.412346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.412346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.621681 (E_RNA) where: Base-Base interactions energy: -426.814 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.157 local terms energy: -166.772837 where: bonds (distance) C4'-P energy: -21.508 bonds (distance) P-C4' energy: -35.037 flat angles C4'-P-C4' energy: -32.533 flat angles P-C4'-P energy: -25.116 tors. eta vs tors. theta energy: -52.579 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -576.605047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.605047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.949988 (E_RNA) where: Base-Base interactions energy: -426.085 where: short stacking energy: -170.987 Base-Backbone interact. energy: -0.000 local terms energy: -150.864903 where: bonds (distance) C4'-P energy: -22.576 bonds (distance) P-C4' energy: -20.017 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -50.100 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -583.294983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.294983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.871012 (E_RNA) where: Base-Base interactions energy: -431.758 where: short stacking energy: -163.291 Base-Backbone interact. energy: -0.044 local terms energy: -152.138481 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -22.564 flat angles C4'-P-C4' energy: -33.694 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.576 (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: 10 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -568.638009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.638009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.003066 (E_RNA) where: Base-Base interactions energy: -415.941 where: short stacking energy: -157.839 Base-Backbone interact. energy: -0.238 local terms energy: -152.823711 where: bonds (distance) C4'-P energy: -23.345 bonds (distance) P-C4' energy: -27.510 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -21.986 tors. eta vs tors. theta energy: -48.198 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: 386 Temperature: 1.150000 Total energy: -564.782003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.782003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.872692 (E_RNA) where: Base-Base interactions energy: -423.051 where: short stacking energy: -166.738 Base-Backbone interact. energy: -0.001 local terms energy: -141.820821 where: bonds (distance) C4'-P energy: -22.421 bonds (distance) P-C4' energy: -16.366 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -22.891 tors. eta vs tors. theta energy: -50.387 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: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -560.144684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.144684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.735440 (E_RNA) where: Base-Base interactions energy: -403.555 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.038 local terms energy: -157.142309 where: bonds (distance) C4'-P energy: -30.160 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -51.433 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: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -552.311024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.311024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.565671 (E_RNA) where: Base-Base interactions energy: -395.634 where: short stacking energy: -152.810 Base-Backbone interact. energy: -0.052 local terms energy: -156.879019 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -32.654 flat angles C4'-P-C4' energy: -25.882 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -547.362425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.362425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.072337 (E_RNA) where: Base-Base interactions energy: -404.894 where: short stacking energy: -151.572 Base-Backbone interact. energy: -0.001 local terms energy: -143.177439 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -23.206 flat angles C4'-P-C4' energy: -24.760 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -48.003 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: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -529.937802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.937802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.674743 (E_RNA) where: Base-Base interactions energy: -398.128 where: short stacking energy: -153.217 Base-Backbone interact. energy: -0.005 local terms energy: -133.295722 where: bonds (distance) C4'-P energy: -17.567 bonds (distance) P-C4' energy: -20.563 flat angles C4'-P-C4' energy: -29.376 flat angles P-C4'-P energy: -19.815 tors. eta vs tors. theta energy: -45.975 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.755 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -588.685542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.685542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.912282 (E_RNA) where: Base-Base interactions energy: -424.529 where: short stacking energy: -163.344 Base-Backbone interact. energy: -0.000 local terms energy: -164.780751 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -31.112 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -49.519 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.398 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -587.467999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.467999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.557038 (E_RNA) where: Base-Base interactions energy: -429.227 where: short stacking energy: -166.065 Base-Backbone interact. energy: -0.001 local terms energy: -158.328667 where: bonds (distance) C4'-P energy: -25.108 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -22.195 tors. eta vs tors. theta energy: -49.309 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: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -581.147433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.147433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.504497 (E_RNA) where: Base-Base interactions energy: -423.404 where: short stacking energy: -164.450 Base-Backbone interact. energy: -0.001 local terms energy: -158.337067 where: bonds (distance) C4'-P energy: -25.470 bonds (distance) P-C4' energy: -24.673 flat angles C4'-P-C4' energy: -31.082 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.237 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -578.982586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.982586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.204367 (E_RNA) where: Base-Base interactions energy: -422.795 where: short stacking energy: -160.813 Base-Backbone interact. energy: -0.001 local terms energy: -156.408529 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -28.418 flat angles C4'-P-C4' energy: -34.401 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -48.924 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: 5, replica: 10 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -570.060325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.060325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.402048 (E_RNA) where: Base-Base interactions energy: -413.590 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.007 local terms energy: -156.804546 where: bonds (distance) C4'-P energy: -21.953 bonds (distance) P-C4' energy: -32.287 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -569.506555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.506555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962758 (E_RNA) where: Base-Base interactions energy: -420.364 where: short stacking energy: -159.823 Base-Backbone interact. energy: -0.080 local terms energy: -149.519077 where: bonds (distance) C4'-P energy: -24.029 bonds (distance) P-C4' energy: -25.924 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -49.987 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: 7, replica: 7 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -557.410866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.410866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.735560 (E_RNA) where: Base-Base interactions energy: -407.418 where: short stacking energy: -158.302 Base-Backbone interact. energy: -0.004 local terms energy: -150.313737 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -24.127 tors. eta vs tors. theta energy: -46.982 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -554.495492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.495492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.695984 (E_RNA) where: Base-Base interactions energy: -425.448 where: short stacking energy: -166.234 Base-Backbone interact. energy: -0.003 local terms energy: -129.245944 where: bonds (distance) C4'-P energy: -13.037 bonds (distance) P-C4' energy: -20.158 flat angles C4'-P-C4' energy: -26.803 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -49.157 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -547.539842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.539842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.948405 (E_RNA) where: Base-Base interactions energy: -401.474 where: short stacking energy: -155.061 Base-Backbone interact. energy: -0.005 local terms energy: -146.469447 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -26.109 flat angles C4'-P-C4' energy: -25.223 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -47.373 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -509.709383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.709383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.196308 (E_RNA) where: Base-Base interactions energy: -387.920 where: short stacking energy: -149.843 Base-Backbone interact. energy: -0.185 local terms energy: -123.866334 where: bonds (distance) C4'-P energy: -24.129 bonds (distance) P-C4' energy: -10.230 flat angles C4'-P-C4' energy: -26.314 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -45.353 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.775 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -601.412001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.412001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.497965 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -164.136 Base-Backbone interact. energy: -0.239 local terms energy: -167.084576 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.754 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -582.464097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.464097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.025046 (E_RNA) where: Base-Base interactions energy: -424.664 where: short stacking energy: -166.722 Base-Backbone interact. energy: -0.001 local terms energy: -158.359660 where: bonds (distance) C4'-P energy: -26.715 bonds (distance) P-C4' energy: -23.743 flat angles C4'-P-C4' energy: -30.726 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -49.119 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -580.599531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.599531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.798420 (E_RNA) where: Base-Base interactions energy: -432.719 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.789 local terms energy: -147.613408 where: bonds (distance) C4'-P energy: -15.624 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -51.501 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.322 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -569.630636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.630636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.787966 (E_RNA) where: Base-Base interactions energy: -419.097 where: short stacking energy: -160.168 Base-Backbone interact. energy: -0.004 local terms energy: -150.949557 where: bonds (distance) C4'-P energy: -28.692 bonds (distance) P-C4' energy: -23.578 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -21.855 tors. eta vs tors. theta energy: -48.906 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.263 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -582.716559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.716559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.108997 (E_RNA) where: Base-Base interactions energy: -421.227 where: short stacking energy: -161.054 Base-Backbone interact. energy: -0.284 local terms energy: -161.598221 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -31.487 flat angles P-C4'-P energy: -22.431 tors. eta vs tors. theta energy: -49.073 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -571.141955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.141955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.437367 (E_RNA) where: Base-Base interactions energy: -428.468 where: short stacking energy: -164.019 Base-Backbone interact. energy: -0.003 local terms energy: -142.966785 where: bonds (distance) C4'-P energy: -10.092 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -34.128 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -48.302 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -555.161211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.161211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.413987 (E_RNA) where: Base-Base interactions energy: -413.702 where: short stacking energy: -155.800 Base-Backbone interact. energy: -0.001 local terms energy: -141.710458 where: bonds (distance) C4'-P energy: -18.561 bonds (distance) P-C4' energy: -25.414 flat angles C4'-P-C4' energy: -27.194 flat angles P-C4'-P energy: -22.689 tors. eta vs tors. theta energy: -47.852 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -545.360400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.360400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.052435 (E_RNA) where: Base-Base interactions energy: -394.307 where: short stacking energy: -147.864 Base-Backbone interact. energy: -0.037 local terms energy: -152.157890 where: bonds (distance) C4'-P energy: -23.085 bonds (distance) P-C4' energy: -32.761 flat angles C4'-P-C4' energy: -28.578 flat angles P-C4'-P energy: -23.079 tors. eta vs tors. theta energy: -44.655 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -508.611778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.611778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.983151 (E_RNA) where: Base-Base interactions energy: -391.406 where: short stacking energy: -147.852 Base-Backbone interact. energy: -0.014 local terms energy: -125.234370 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -15.839 flat angles C4'-P-C4' energy: -27.901 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -44.434 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 7.671 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -543.597044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.597044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.929433 (E_RNA) where: Base-Base interactions energy: -402.761 where: short stacking energy: -157.951 Base-Backbone interact. energy: -0.007 local terms energy: -141.161295 where: bonds (distance) C4'-P energy: -23.464 bonds (distance) P-C4' energy: -19.615 flat angles C4'-P-C4' energy: -28.463 flat angles P-C4'-P energy: -19.423 tors. eta vs tors. theta energy: -50.196 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -603.863110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.863110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.282846 (E_RNA) where: Base-Base interactions energy: -437.036 where: short stacking energy: -169.029 Base-Backbone interact. energy: -0.001 local terms energy: -167.545052 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -25.813 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -51.771 Dist. restrs. and SS energy: 0.420 (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: 3 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -588.286854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.286854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.139700 (E_RNA) where: Base-Base interactions energy: -434.390 where: short stacking energy: -171.199 Base-Backbone interact. energy: -0.007 local terms energy: -154.742356 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -32.470 flat angles P-C4'-P energy: -21.924 tors. eta vs tors. theta energy: -48.754 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -581.419739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.419739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.911178 (E_RNA) where: Base-Base interactions energy: -426.941 where: short stacking energy: -166.994 Base-Backbone interact. energy: -0.001 local terms energy: -154.969083 where: bonds (distance) C4'-P energy: -26.259 bonds (distance) P-C4' energy: -22.734 flat angles C4'-P-C4' energy: -32.464 flat angles P-C4'-P energy: -23.795 tors. eta vs tors. theta energy: -49.718 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: 4, replica: 8 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -578.823463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.823463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.332427 (E_RNA) where: Base-Base interactions energy: -418.555 where: short stacking energy: -158.222 Base-Backbone interact. energy: -0.003 local terms energy: -160.774745 where: bonds (distance) C4'-P energy: -28.339 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -26.585 tors. eta vs tors. theta energy: -48.264 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -563.722044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.722044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.568753 (E_RNA) where: Base-Base interactions energy: -413.503 where: short stacking energy: -158.675 Base-Backbone interact. energy: 1.356 local terms energy: -152.421815 where: bonds (distance) C4'-P energy: -26.156 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -48.731 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: 6, replica: 9 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -553.644124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.644124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.152223 (E_RNA) where: Base-Base interactions energy: -405.948 where: short stacking energy: -161.878 Base-Backbone interact. energy: -0.580 local terms energy: -147.624054 where: bonds (distance) C4'-P energy: -26.717 bonds (distance) P-C4' energy: -20.484 flat angles C4'-P-C4' energy: -29.910 flat angles P-C4'-P energy: -23.923 tors. eta vs tors. theta energy: -46.590 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -552.814541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.814541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.039384 (E_RNA) where: Base-Base interactions energy: -419.667 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.003 local terms energy: -133.369227 where: bonds (distance) C4'-P energy: -16.841 bonds (distance) P-C4' energy: -21.610 flat angles C4'-P-C4' energy: -24.206 flat angles P-C4'-P energy: -21.358 tors. eta vs tors. theta energy: -49.354 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -535.323577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.323577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.252636 (E_RNA) where: Base-Base interactions energy: -386.006 where: short stacking energy: -147.093 Base-Backbone interact. energy: 1.250 local terms energy: -153.808398 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -28.526 flat angles P-C4'-P energy: -19.004 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 1.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.311 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -540.065556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.065556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.732362 (E_RNA) where: Base-Base interactions energy: -395.072 where: short stacking energy: -157.251 Base-Backbone interact. energy: -0.003 local terms energy: -145.657760 where: bonds (distance) C4'-P energy: -27.195 bonds (distance) P-C4' energy: -24.265 flat angles C4'-P-C4' energy: -26.945 flat angles P-C4'-P energy: -20.154 tors. eta vs tors. theta energy: -47.099 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: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -533.638686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.638686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.976281 (E_RNA) where: Base-Base interactions energy: -403.788 where: short stacking energy: -151.374 Base-Backbone interact. energy: -0.001 local terms energy: -130.187342 where: bonds (distance) C4'-P energy: -19.000 bonds (distance) P-C4' energy: -16.376 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -20.861 tors. eta vs tors. theta energy: -47.029 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: 1, replica: 6 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -598.415597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.415597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.630162 (E_RNA) where: Base-Base interactions energy: -430.566 where: short stacking energy: -164.131 Base-Backbone interact. energy: -0.000 local terms energy: -168.064125 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -31.514 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -51.359 Dist. restrs. and SS energy: 0.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -588.718276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.718276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.255084 (E_RNA) where: Base-Base interactions energy: -424.129 where: short stacking energy: -163.634 Base-Backbone interact. energy: -0.057 local terms energy: -165.068221 where: bonds (distance) C4'-P energy: -31.527 bonds (distance) P-C4' energy: -31.133 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -23.207 tors. eta vs tors. theta energy: -47.856 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: 3, replica: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -590.777146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.777146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.975718 (E_RNA) where: Base-Base interactions energy: -433.640 where: short stacking energy: -165.129 Base-Backbone interact. energy: -0.001 local terms energy: -157.334497 where: bonds (distance) C4'-P energy: -28.219 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -29.877 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -49.230 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: 8 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -577.976474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.976474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.079808 (E_RNA) where: Base-Base interactions energy: -418.314 where: short stacking energy: -163.216 Base-Backbone interact. energy: -0.587 local terms energy: -159.179110 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -32.234 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -46.673 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: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -572.805797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.805797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.124551 (E_RNA) where: Base-Base interactions energy: -415.571 where: short stacking energy: -157.263 Base-Backbone interact. energy: -0.001 local terms energy: -157.552951 where: bonds (distance) C4'-P energy: -22.014 bonds (distance) P-C4' energy: -29.103 flat angles C4'-P-C4' energy: -31.728 flat angles P-C4'-P energy: -25.543 tors. eta vs tors. theta energy: -49.164 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -563.280305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.280305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.333757 (E_RNA) where: Base-Base interactions energy: -420.936 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.045 local terms energy: -142.352638 where: bonds (distance) C4'-P energy: -21.750 bonds (distance) P-C4' energy: -21.175 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -19.714 tors. eta vs tors. theta energy: -48.663 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: 7, replica: 1 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -551.999577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.999577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.763739 (E_RNA) where: Base-Base interactions energy: -401.202 where: short stacking energy: -155.782 Base-Backbone interact. energy: -0.061 local terms energy: -153.052757 where: bonds (distance) C4'-P energy: -26.655 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -32.205 flat angles P-C4'-P energy: -27.057 tors. eta vs tors. theta energy: -46.501 Dist. restrs. and SS energy: 0.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.552 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -550.647455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.647455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.923853 (E_RNA) where: Base-Base interactions energy: -408.280 where: short stacking energy: -157.581 Base-Backbone interact. energy: -0.839 local terms energy: -141.805269 where: bonds (distance) C4'-P energy: -17.105 bonds (distance) P-C4' energy: -27.460 flat angles C4'-P-C4' energy: -30.555 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -46.827 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: 7 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -544.261019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.261019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.268291 (E_RNA) where: Base-Base interactions energy: -406.137 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.003 local terms energy: -139.373924 where: bonds (distance) C4'-P energy: -19.118 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -25.615 flat angles P-C4'-P energy: -19.398 tors. eta vs tors. theta energy: -49.545 Dist. restrs. and SS energy: 1.007 (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: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -548.971694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.971694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.313881 (E_RNA) where: Base-Base interactions energy: -414.049 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.617 local terms energy: -134.647408 where: bonds (distance) C4'-P energy: -16.922 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -30.964 flat angles P-C4'-P energy: -14.141 tors. eta vs tors. theta energy: -49.525 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: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -604.900820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.900820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.083579 (E_RNA) where: Base-Base interactions energy: -435.751 where: short stacking energy: -168.858 Base-Backbone interact. energy: -0.001 local terms energy: -169.332119 where: bonds (distance) C4'-P energy: -30.637 bonds (distance) P-C4' energy: -30.392 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -25.419 tors. eta vs tors. theta energy: -51.533 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -595.216644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.216644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.273889 (E_RNA) where: Base-Base interactions energy: -429.626 where: short stacking energy: -162.877 Base-Backbone interact. energy: -0.164 local terms energy: -165.483442 where: bonds (distance) C4'-P energy: -26.384 bonds (distance) P-C4' energy: -32.776 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -51.275 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: 4 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -597.644222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.644222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.808934 (E_RNA) where: Base-Base interactions energy: -424.853 where: short stacking energy: -160.875 Base-Backbone interact. energy: -0.002 local terms energy: -172.953408 where: bonds (distance) C4'-P energy: -27.587 bonds (distance) P-C4' energy: -30.977 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -29.615 tors. eta vs tors. theta energy: -50.906 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -578.165410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.165410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.419665 (E_RNA) where: Base-Base interactions energy: -419.222 where: short stacking energy: -158.676 Base-Backbone interact. energy: -0.008 local terms energy: -159.189818 where: bonds (distance) C4'-P energy: -23.295 bonds (distance) P-C4' energy: -31.572 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -51.449 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: 8 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -579.554919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.554919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.851761 (E_RNA) where: Base-Base interactions energy: -422.423 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.001 local terms energy: -157.756514 where: bonds (distance) C4'-P energy: -21.572 bonds (distance) P-C4' energy: -28.155 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -49.828 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.329 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -560.782597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.782597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.893169 (E_RNA) where: Base-Base interactions energy: -402.312 where: short stacking energy: -153.934 Base-Backbone interact. energy: -0.001 local terms energy: -159.580516 where: bonds (distance) C4'-P energy: -26.370 bonds (distance) P-C4' energy: -28.506 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -23.808 tors. eta vs tors. theta energy: -50.119 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -539.403941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.403941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.786096 (E_RNA) where: Base-Base interactions energy: -404.120 where: short stacking energy: -152.593 Base-Backbone interact. energy: -0.413 local terms energy: -135.328311 where: bonds (distance) C4'-P energy: -21.787 bonds (distance) P-C4' energy: -24.316 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -45.402 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.075 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -551.169882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.169882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.391824 (E_RNA) where: Base-Base interactions energy: -411.833 where: short stacking energy: -157.497 Base-Backbone interact. energy: -0.002 local terms energy: -139.556810 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -19.515 flat angles C4'-P-C4' energy: -25.633 flat angles P-C4'-P energy: -21.584 tors. eta vs tors. theta energy: -45.718 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: 391 Temperature: 1.300000 Total energy: -551.432739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.432739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.924262 (E_RNA) where: Base-Base interactions energy: -401.026 where: short stacking energy: -160.493 Base-Backbone interact. energy: -0.630 local terms energy: -150.267966 where: bonds (distance) C4'-P energy: -29.622 bonds (distance) P-C4' energy: -19.012 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -22.007 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -543.528173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.528173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.416347 (E_RNA) where: Base-Base interactions energy: -397.840 where: short stacking energy: -157.579 Base-Backbone interact. energy: -0.004 local terms energy: -146.730579 where: bonds (distance) C4'-P energy: -27.032 bonds (distance) P-C4' energy: -20.083 flat angles C4'-P-C4' energy: -30.455 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -600.352637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.352637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.839006 (E_RNA) where: Base-Base interactions energy: -427.381 where: short stacking energy: -164.701 Base-Backbone interact. energy: -0.003 local terms energy: -173.454888 where: bonds (distance) C4'-P energy: -32.090 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -36.599 flat angles P-C4'-P energy: -27.533 tors. eta vs tors. theta energy: -48.824 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: 3 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -595.532026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.532026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.736819 (E_RNA) where: Base-Base interactions energy: -427.491 where: short stacking energy: -162.569 Base-Backbone interact. energy: -0.001 local terms energy: -168.747387 where: bonds (distance) C4'-P energy: -29.373 bonds (distance) P-C4' energy: -29.313 flat angles C4'-P-C4' energy: -31.742 flat angles P-C4'-P energy: -28.151 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -591.641808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.641808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.863555 (E_RNA) where: Base-Base interactions energy: -437.345 where: short stacking energy: -165.681 Base-Backbone interact. energy: -0.281 local terms energy: -154.237357 where: bonds (distance) C4'-P energy: -20.327 bonds (distance) P-C4' energy: -23.037 flat angles C4'-P-C4' energy: -34.579 flat angles P-C4'-P energy: -24.990 tors. eta vs tors. theta energy: -51.305 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -580.317314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.317314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.604958 (E_RNA) where: Base-Base interactions energy: -412.958 where: short stacking energy: -160.627 Base-Backbone interact. energy: -0.000 local terms energy: -167.646702 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -24.056 tors. eta vs tors. theta energy: -49.364 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: 2 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -580.541606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.541606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.973183 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -158.226 Base-Backbone interact. energy: -0.017 local terms energy: -162.534248 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -32.746 flat angles C4'-P-C4' energy: -32.910 flat angles P-C4'-P energy: -23.015 tors. eta vs tors. theta energy: -49.343 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: 392 Temperature: 1.150000 Total energy: -569.148294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.148294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.504109 (E_RNA) where: Base-Base interactions energy: -420.455 where: short stacking energy: -156.846 Base-Backbone interact. energy: -0.158 local terms energy: -149.043701 where: bonds (distance) C4'-P energy: -22.315 bonds (distance) P-C4' energy: -21.822 flat angles C4'-P-C4' energy: -31.800 flat angles P-C4'-P energy: -26.031 tors. eta vs tors. theta energy: -47.076 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.153 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -559.579032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.579032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.084117 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -157.627 Base-Backbone interact. energy: -0.145 local terms energy: -153.624675 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -30.585 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -48.803 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -553.910902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.910902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.402430 (E_RNA) where: Base-Base interactions energy: -413.719 where: short stacking energy: -154.833 Base-Backbone interact. energy: -0.215 local terms energy: -141.297538 where: bonds (distance) C4'-P energy: -24.878 bonds (distance) P-C4' energy: -25.714 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -47.671 Dist. restrs. and SS energy: 0.492 (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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -540.388239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.388239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.685684 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.062 local terms energy: -137.929423 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -19.953 flat angles C4'-P-C4' energy: -27.248 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -543.936304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.936304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.372605 (E_RNA) where: Base-Base interactions energy: -406.107 where: short stacking energy: -154.609 Base-Backbone interact. energy: -0.007 local terms energy: -138.258755 where: bonds (distance) C4'-P energy: -22.761 bonds (distance) P-C4' energy: -17.897 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -603.684540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.684540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.916572 (E_RNA) where: Base-Base interactions energy: -430.802 where: short stacking energy: -165.918 Base-Backbone interact. energy: -0.002 local terms energy: -173.112511 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -34.082 flat angles P-C4'-P energy: -24.424 tors. eta vs tors. theta energy: -51.208 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -594.887701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.887701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.055660 (E_RNA) where: Base-Base interactions energy: -430.488 where: short stacking energy: -165.116 Base-Backbone interact. energy: -0.001 local terms energy: -164.566786 where: bonds (distance) C4'-P energy: -26.355 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -32.821 flat angles P-C4'-P energy: -22.747 tors. eta vs tors. theta energy: -50.452 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -586.723831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.723831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.944842 (E_RNA) where: Base-Base interactions energy: -426.488 where: short stacking energy: -167.035 Base-Backbone interact. energy: -0.232 local terms energy: -160.224684 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -26.217 flat angles C4'-P-C4' energy: -31.175 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -50.138 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -583.290911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.290911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.488299 (E_RNA) where: Base-Base interactions energy: -422.404 where: short stacking energy: -159.760 Base-Backbone interact. energy: -0.002 local terms energy: -161.081793 where: bonds (distance) C4'-P energy: -27.348 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -35.098 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -51.477 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -564.790007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.790007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.638529 (E_RNA) where: Base-Base interactions energy: -415.185 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.001 local terms energy: -150.452609 where: bonds (distance) C4'-P energy: -28.227 bonds (distance) P-C4' energy: -30.663 flat angles C4'-P-C4' energy: -23.124 flat angles P-C4'-P energy: -20.157 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -567.406657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.406657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.117681 (E_RNA) where: Base-Base interactions energy: -416.749 where: short stacking energy: -160.497 Base-Backbone interact. energy: -0.004 local terms energy: -151.364345 where: bonds (distance) C4'-P energy: -20.935 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -574.888343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.888343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.964034 (E_RNA) where: Base-Base interactions energy: -411.512 where: short stacking energy: -164.091 Base-Backbone interact. energy: -0.001 local terms energy: -164.450644 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -27.573 flat angles C4'-P-C4' energy: -35.232 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -49.602 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -539.742559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.742559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.431863 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -154.215 Base-Backbone interact. energy: -0.002 local terms energy: -132.392631 where: bonds (distance) C4'-P energy: -23.673 bonds (distance) P-C4' energy: -18.125 flat angles C4'-P-C4' energy: -26.533 flat angles P-C4'-P energy: -16.654 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.015 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -516.787819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.787819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.015378 (E_RNA) where: Base-Base interactions energy: -388.724 where: short stacking energy: -152.627 Base-Backbone interact. energy: -0.586 local terms energy: -128.705077 where: bonds (distance) C4'-P energy: -26.168 bonds (distance) P-C4' energy: -15.481 flat angles C4'-P-C4' energy: -23.715 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: -45.520 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: 10 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -530.708527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.708527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.093233 (E_RNA) where: Base-Base interactions energy: -400.728 where: short stacking energy: -150.377 Base-Backbone interact. energy: -0.002 local terms energy: -130.363342 where: bonds (distance) C4'-P energy: -18.490 bonds (distance) P-C4' energy: -20.644 flat angles C4'-P-C4' energy: -22.975 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -48.236 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -599.190637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.190637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.215196 (E_RNA) where: Base-Base interactions energy: -432.748 where: short stacking energy: -173.611 Base-Backbone interact. energy: -0.241 local terms energy: -166.225821 where: bonds (distance) C4'-P energy: -28.736 bonds (distance) P-C4' energy: -27.581 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -23.606 tors. eta vs tors. theta energy: -52.040 Dist. restrs. and SS energy: 0.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -586.816920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.816920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.118137 (E_RNA) where: Base-Base interactions energy: -423.841 where: short stacking energy: -165.431 Base-Backbone interact. energy: -0.001 local terms energy: -163.276465 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -50.281 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -586.353404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.353404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.505213 (E_RNA) where: Base-Base interactions energy: -432.016 where: short stacking energy: -165.254 Base-Backbone interact. energy: -0.009 local terms energy: -154.480339 where: bonds (distance) C4'-P energy: -23.492 bonds (distance) P-C4' energy: -31.535 flat angles C4'-P-C4' energy: -28.745 flat angles P-C4'-P energy: -20.677 tors. eta vs tors. theta energy: -50.032 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: 394 Temperature: 1.050000 Total energy: -580.758290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.758290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.154060 (E_RNA) where: Base-Base interactions energy: -426.783 where: short stacking energy: -164.760 Base-Backbone interact. energy: -0.000 local terms energy: -154.370298 where: bonds (distance) C4'-P energy: -29.589 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -32.775 flat angles P-C4'-P energy: -14.479 tors. eta vs tors. theta energy: -50.339 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: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -578.521885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.521885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.881752 (E_RNA) where: Base-Base interactions energy: -423.403 where: short stacking energy: -166.247 Base-Backbone interact. energy: -0.003 local terms energy: -155.475620 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -22.164 flat angles C4'-P-C4' energy: -32.390 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -558.223881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.223881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.001424 (E_RNA) where: Base-Base interactions energy: -413.376 where: short stacking energy: -162.634 Base-Backbone interact. energy: -0.004 local terms energy: -145.621896 where: bonds (distance) C4'-P energy: -22.507 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -29.113 flat angles P-C4'-P energy: -19.141 tors. eta vs tors. theta energy: -47.439 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -549.123372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.123372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.316007 (E_RNA) where: Base-Base interactions energy: -408.164 where: short stacking energy: -157.242 Base-Backbone interact. energy: -0.013 local terms energy: -142.508461 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -47.073 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -553.497470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.497470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.142697 (E_RNA) where: Base-Base interactions energy: -410.689 where: short stacking energy: -157.653 Base-Backbone interact. energy: -0.123 local terms energy: -143.330662 where: bonds (distance) C4'-P energy: -23.030 bonds (distance) P-C4' energy: -23.581 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -47.946 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -546.832684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.832684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.145440 (E_RNA) where: Base-Base interactions energy: -409.039 where: short stacking energy: -161.185 Base-Backbone interact. energy: -0.033 local terms energy: -138.074362 where: bonds (distance) C4'-P energy: -20.992 bonds (distance) P-C4' energy: -14.749 flat angles C4'-P-C4' energy: -32.634 flat angles P-C4'-P energy: -21.763 tors. eta vs tors. theta energy: -47.936 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: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -522.522347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.522347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.260679 (E_RNA) where: Base-Base interactions energy: -390.577 where: short stacking energy: -149.236 Base-Backbone interact. energy: -0.544 local terms energy: -132.139855 where: bonds (distance) C4'-P energy: -20.409 bonds (distance) P-C4' energy: -18.474 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -13.517 tors. eta vs tors. theta energy: -48.077 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: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -599.862675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.862675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.119678 (E_RNA) where: Base-Base interactions energy: -431.109 where: short stacking energy: -169.066 Base-Backbone interact. energy: -0.001 local terms energy: -169.009241 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -35.418 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -51.874 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -600.687982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.687982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.927106 (E_RNA) where: Base-Base interactions energy: -428.038 where: short stacking energy: -162.899 Base-Backbone interact. energy: -0.579 local terms energy: -172.310455 where: bonds (distance) C4'-P energy: -27.306 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -35.129 flat angles P-C4'-P energy: -27.370 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -575.083983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.083983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.339442 (E_RNA) where: Base-Base interactions energy: -414.827 where: short stacking energy: -160.931 Base-Backbone interact. energy: -0.133 local terms energy: -160.379772 where: bonds (distance) C4'-P energy: -23.437 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -25.956 tors. eta vs tors. theta energy: -50.791 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: 2 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -583.604339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.604339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.387625 (E_RNA) where: Base-Base interactions energy: -424.282 where: short stacking energy: -163.678 Base-Backbone interact. energy: -0.006 local terms energy: -160.099402 where: bonds (distance) C4'-P energy: -26.046 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.192 flat angles P-C4'-P energy: -22.464 tors. eta vs tors. theta energy: -49.975 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: 5, replica: 7 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -577.602084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.602084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.013800 (E_RNA) where: Base-Base interactions energy: -421.990 where: short stacking energy: -164.894 Base-Backbone interact. energy: -0.044 local terms energy: -155.980282 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -23.260 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: -51.512 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: 395 Temperature: 1.150000 Total energy: -560.114527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.114527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.796094 (E_RNA) where: Base-Base interactions energy: -418.093 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.003 local terms energy: -142.700858 where: bonds (distance) C4'-P energy: -25.145 bonds (distance) P-C4' energy: -20.787 flat angles C4'-P-C4' energy: -28.331 flat angles P-C4'-P energy: -18.847 tors. eta vs tors. theta energy: -49.590 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -550.141756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.141756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.656402 (E_RNA) where: Base-Base interactions energy: -403.650 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.480 local terms energy: -146.526420 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -48.366 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: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -539.027151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.027151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.874704 (E_RNA) where: Base-Base interactions energy: -394.565 where: short stacking energy: -151.826 Base-Backbone interact. energy: 0.811 local terms energy: -146.120282 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -19.887 flat angles C4'-P-C4' energy: -25.559 flat angles P-C4'-P energy: -20.439 tors. eta vs tors. theta energy: -48.876 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: 9, replica: 8 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -545.392090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.392090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.465030 (E_RNA) where: Base-Base interactions energy: -401.757 where: short stacking energy: -152.427 Base-Backbone interact. energy: -0.007 local terms energy: -144.785744 where: bonds (distance) C4'-P energy: -25.993 bonds (distance) P-C4' energy: -22.684 flat angles C4'-P-C4' energy: -29.857 flat angles P-C4'-P energy: -19.189 tors. eta vs tors. theta energy: -47.063 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.085 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -535.919344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.919344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.215384 (E_RNA) where: Base-Base interactions energy: -397.359 where: short stacking energy: -146.616 Base-Backbone interact. energy: -0.157 local terms energy: -138.699921 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -20.351 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -46.775 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: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -597.897639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.897639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.318215 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -169.235 Base-Backbone interact. energy: -0.281 local terms energy: -167.361511 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -31.012 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -24.591 tors. eta vs tors. theta energy: -50.913 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: 2, replica: 6 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -593.496399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.496399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.651792 (E_RNA) where: Base-Base interactions energy: -432.601 where: short stacking energy: -167.531 Base-Backbone interact. energy: -0.005 local terms energy: -161.059167 where: bonds (distance) C4'-P energy: -26.109 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -32.617 flat angles P-C4'-P energy: -21.879 tors. eta vs tors. theta energy: -51.703 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -587.391676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.391676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.842227 (E_RNA) where: Base-Base interactions energy: -428.970 where: short stacking energy: -167.246 Base-Backbone interact. energy: -0.001 local terms energy: -158.871719 where: bonds (distance) C4'-P energy: -29.728 bonds (distance) P-C4' energy: -25.428 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -49.545 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: 4, replica: 9 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -571.905934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.905934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.362590 (E_RNA) where: Base-Base interactions energy: -416.412 where: short stacking energy: -159.167 Base-Backbone interact. energy: -0.160 local terms energy: -155.790909 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -27.900 flat angles C4'-P-C4' energy: -33.135 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -49.149 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -574.109487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.109487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.392323 (E_RNA) where: Base-Base interactions energy: -420.517 where: short stacking energy: -163.781 Base-Backbone interact. energy: -0.001 local terms energy: -153.875079 where: bonds (distance) C4'-P energy: -24.211 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -29.804 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -49.142 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -561.519571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.519571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.468872 (E_RNA) where: Base-Base interactions energy: -412.162 where: short stacking energy: -158.358 Base-Backbone interact. energy: -0.286 local terms energy: -150.020983 where: bonds (distance) C4'-P energy: -29.267 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -26.618 flat angles P-C4'-P energy: -20.619 tors. eta vs tors. theta energy: -48.717 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -555.893272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.893272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.517898 (E_RNA) where: Base-Base interactions energy: -408.111 where: short stacking energy: -161.746 Base-Backbone interact. energy: -0.001 local terms energy: -148.405806 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -46.082 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: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -523.477334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.477334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.551907 (E_RNA) where: Base-Base interactions energy: -386.837 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.001 local terms energy: -137.713877 where: bonds (distance) C4'-P energy: -25.647 bonds (distance) P-C4' energy: -30.062 flat angles C4'-P-C4' energy: -23.176 flat angles P-C4'-P energy: -13.825 tors. eta vs tors. theta energy: -45.004 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -536.713077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.713077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.942229 (E_RNA) where: Base-Base interactions energy: -407.316 where: short stacking energy: -153.120 Base-Backbone interact. energy: -0.029 local terms energy: -129.597539 where: bonds (distance) C4'-P energy: -18.432 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -25.563 flat angles P-C4'-P energy: -19.503 tors. eta vs tors. theta energy: -47.465 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: 8 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -511.994895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.994895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.551976 (E_RNA) where: Base-Base interactions energy: -388.264 where: short stacking energy: -149.100 Base-Backbone interact. energy: -0.084 local terms energy: -125.812913 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -23.348 flat angles P-C4'-P energy: -11.326 tors. eta vs tors. theta energy: -47.084 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.609 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -596.874198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.874198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.190042 (E_RNA) where: Base-Base interactions energy: -435.697 where: short stacking energy: -174.525 Base-Backbone interact. energy: -0.001 local terms energy: -161.491932 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -25.006 flat angles C4'-P-C4' energy: -34.004 flat angles P-C4'-P energy: -27.917 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -588.835934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.835934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.904556 (E_RNA) where: Base-Base interactions energy: -425.109 where: short stacking energy: -162.346 Base-Backbone interact. energy: -0.158 local terms energy: -165.074245 where: bonds (distance) C4'-P energy: -27.925 bonds (distance) P-C4' energy: -35.046 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.437 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -588.773090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.773090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.922080 (E_RNA) where: Base-Base interactions energy: -425.000 where: short stacking energy: -163.305 Base-Backbone interact. energy: -0.003 local terms energy: -164.209841 where: bonds (distance) C4'-P energy: -25.311 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -36.004 flat angles P-C4'-P energy: -26.456 tors. eta vs tors. theta energy: -50.495 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.291 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -578.890984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.890984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.114028 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -165.123 Base-Backbone interact. energy: -0.001 local terms energy: -158.246289 where: bonds (distance) C4'-P energy: -28.019 bonds (distance) P-C4' energy: -26.186 flat angles C4'-P-C4' energy: -29.269 flat angles P-C4'-P energy: -24.893 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.036 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -572.010439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.010439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.171875 (E_RNA) where: Base-Base interactions energy: -429.124 where: short stacking energy: -169.780 Base-Backbone interact. energy: -0.005 local terms energy: -143.042997 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -25.957 flat angles C4'-P-C4' energy: -23.978 flat angles P-C4'-P energy: -20.226 tors. eta vs tors. theta energy: -48.021 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: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -551.096376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.096376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.345390 (E_RNA) where: Base-Base interactions energy: -407.478 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.241 local terms energy: -143.626012 where: bonds (distance) C4'-P energy: -23.859 bonds (distance) P-C4' energy: -18.045 flat angles C4'-P-C4' energy: -31.305 flat angles P-C4'-P energy: -22.476 tors. eta vs tors. theta energy: -47.942 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: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -555.349482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.349482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.463986 (E_RNA) where: Base-Base interactions energy: -407.176 where: short stacking energy: -153.302 Base-Backbone interact. energy: -0.004 local terms energy: -148.283727 where: bonds (distance) C4'-P energy: -26.094 bonds (distance) P-C4' energy: -27.143 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -45.855 Dist. restrs. and SS energy: 0.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -533.511478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.511478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.952922 (E_RNA) where: Base-Base interactions energy: -396.050 where: short stacking energy: -153.587 Base-Backbone interact. energy: -0.007 local terms energy: -138.895782 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -23.104 flat angles C4'-P-C4' energy: -25.712 flat angles P-C4'-P energy: -23.491 tors. eta vs tors. theta energy: -44.357 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -540.932213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.932213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.162849 (E_RNA) where: Base-Base interactions energy: -399.413 where: short stacking energy: -154.802 Base-Backbone interact. energy: 0.118 local terms energy: -141.867828 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -31.753 flat angles C4'-P-C4' energy: -23.484 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -48.854 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: 8 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -522.441560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.441560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.123608 (E_RNA) where: Base-Base interactions energy: -398.084 where: short stacking energy: -151.083 Base-Backbone interact. energy: -0.043 local terms energy: -125.089900 where: bonds (distance) C4'-P energy: -7.777 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -26.986 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -47.363 Dist. restrs. and SS energy: 0.682 (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: 2 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -600.676482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.676482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.957681 (E_RNA) where: Base-Base interactions energy: -436.154 where: short stacking energy: -167.049 Base-Backbone interact. energy: -0.000 local terms energy: -164.803618 where: bonds (distance) C4'-P energy: -27.211 bonds (distance) P-C4' energy: -32.422 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -23.521 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -590.290349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.290349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.670536 (E_RNA) where: Base-Base interactions energy: -426.965 where: short stacking energy: -165.481 Base-Backbone interact. energy: -0.000 local terms energy: -163.704741 where: bonds (distance) C4'-P energy: -29.695 bonds (distance) P-C4' energy: -24.664 flat angles C4'-P-C4' energy: -33.502 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -591.699666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.699666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.602163 (E_RNA) where: Base-Base interactions energy: -429.968 where: short stacking energy: -166.340 Base-Backbone interact. energy: -0.001 local terms energy: -162.633982 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -24.226 flat angles C4'-P-C4' energy: -32.329 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -49.562 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -568.825262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.825262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.021777 (E_RNA) where: Base-Base interactions energy: -420.784 where: short stacking energy: -163.908 Base-Backbone interact. energy: -0.156 local terms energy: -148.081715 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -24.404 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -49.625 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: 9 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -576.817909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.817909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.909260 (E_RNA) where: Base-Base interactions energy: -421.721 where: short stacking energy: -160.612 Base-Backbone interact. energy: -0.007 local terms energy: -155.181631 where: bonds (distance) C4'-P energy: -21.474 bonds (distance) P-C4' energy: -27.418 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.154 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: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -558.112036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.112036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.401468 (E_RNA) where: Base-Base interactions energy: -411.709 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.008 local terms energy: -146.684350 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -27.694 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -49.049 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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -559.167173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.167173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.525220 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -154.794 Base-Backbone interact. energy: -0.240 local terms energy: -157.467663 where: bonds (distance) C4'-P energy: -24.254 bonds (distance) P-C4' energy: -27.960 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -51.448 Dist. restrs. and SS energy: 0.358 (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: 5 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -545.763569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.763569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.216202 (E_RNA) where: Base-Base interactions energy: -390.051 where: short stacking energy: -147.385 Base-Backbone interact. energy: -0.022 local terms energy: -156.205547 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -28.732 flat angles C4'-P-C4' energy: -33.222 flat angles P-C4'-P energy: -19.989 tors. eta vs tors. theta energy: -46.924 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -538.060783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.060783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.760868 (E_RNA) where: Base-Base interactions energy: -405.388 where: short stacking energy: -158.233 Base-Backbone interact. energy: -0.589 local terms energy: -132.784402 where: bonds (distance) C4'-P energy: -17.187 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -14.697 tors. eta vs tors. theta energy: -50.874 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -532.593075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.593075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.947310 (E_RNA) where: Base-Base interactions energy: -398.310 where: short stacking energy: -152.788 Base-Backbone interact. energy: -0.282 local terms energy: -134.355207 where: bonds (distance) C4'-P energy: -21.866 bonds (distance) P-C4' energy: -20.032 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -46.238 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: 1, replica: 2 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -602.866765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.866765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.009676 (E_RNA) where: Base-Base interactions energy: -441.121 where: short stacking energy: -173.219 Base-Backbone interact. energy: -0.003 local terms energy: -161.885677 where: bonds (distance) C4'-P energy: -25.235 bonds (distance) P-C4' energy: -29.089 flat angles C4'-P-C4' energy: -33.680 flat angles P-C4'-P energy: -22.576 tors. eta vs tors. theta energy: -51.306 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: 399 Temperature: 0.950000 Total energy: -591.218563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.218563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.423629 (E_RNA) where: Base-Base interactions energy: -427.448 where: short stacking energy: -164.757 Base-Backbone interact. energy: -0.001 local terms energy: -163.975360 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -51.438 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: 3 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -579.586582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.586582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.863783 (E_RNA) where: Base-Base interactions energy: -422.521 where: short stacking energy: -164.481 Base-Backbone interact. energy: -0.001 local terms energy: -157.341541 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -27.582 flat angles C4'-P-C4' energy: -28.439 flat angles P-C4'-P energy: -24.573 tors. eta vs tors. theta energy: -47.392 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: 399 Temperature: 1.050000 Total energy: -575.835576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.835576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.207850 (E_RNA) where: Base-Base interactions energy: -417.587 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.003 local terms energy: -158.618062 where: bonds (distance) C4'-P energy: -27.799 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -28.248 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: -49.095 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: 7 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -580.164544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.164544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.250830 (E_RNA) where: Base-Base interactions energy: -431.427 where: short stacking energy: -161.311 Base-Backbone interact. energy: -0.001 local terms energy: -148.822309 where: bonds (distance) C4'-P energy: -23.075 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.426 tors. eta vs tors. theta energy: -50.467 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: 1 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -566.401546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.401546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.626491 (E_RNA) where: Base-Base interactions energy: -419.518 where: short stacking energy: -159.708 Base-Backbone interact. energy: -0.124 local terms energy: -148.797029 where: bonds (distance) C4'-P energy: -23.627 bonds (distance) P-C4' energy: -23.084 flat angles C4'-P-C4' energy: -29.212 flat angles P-C4'-P energy: -23.677 tors. eta vs tors. theta energy: -49.196 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.812 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -560.863085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.863085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.029391 (E_RNA) where: Base-Base interactions energy: -404.067 where: short stacking energy: -158.595 Base-Backbone interact. energy: -0.004 local terms energy: -156.958264 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -21.579 flat angles C4'-P-C4' energy: -32.763 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -51.085 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -547.756529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.756529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.325664 (E_RNA) where: Base-Base interactions energy: -405.394 where: short stacking energy: -162.139 Base-Backbone interact. energy: -0.027 local terms energy: -142.904050 where: bonds (distance) C4'-P energy: -16.688 bonds (distance) P-C4' energy: -26.461 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -20.724 tors. eta vs tors. theta energy: -47.971 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: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -564.569053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.569053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.371376 (E_RNA) where: Base-Base interactions energy: -414.529 where: short stacking energy: -161.666 Base-Backbone interact. energy: -0.001 local terms energy: -150.841663 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -27.704 flat angles C4'-P-C4' energy: -27.958 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -48.771 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -523.624209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.624209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.557088 (E_RNA) where: Base-Base interactions energy: -388.471 where: short stacking energy: -149.936 Base-Backbone interact. energy: -0.136 local terms energy: -135.949695 where: bonds (distance) C4'-P energy: -16.640 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -48.469 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -602.525197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.525197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.064071 (E_RNA) where: Base-Base interactions energy: -434.110 where: short stacking energy: -170.564 Base-Backbone interact. energy: -0.122 local terms energy: -168.832185 where: bonds (distance) C4'-P energy: -32.007 bonds (distance) P-C4' energy: -27.599 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -25.382 tors. eta vs tors. theta energy: -52.543 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -591.964070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.964070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.120148 (E_RNA) where: Base-Base interactions energy: -438.522 where: short stacking energy: -167.964 Base-Backbone interact. energy: -0.041 local terms energy: -153.556488 where: bonds (distance) C4'-P energy: -17.489 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -50.869 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -583.921188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.921188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.163476 (E_RNA) where: Base-Base interactions energy: -430.935 where: short stacking energy: -168.109 Base-Backbone interact. energy: -0.003 local terms energy: -153.225523 where: bonds (distance) C4'-P energy: -25.554 bonds (distance) P-C4' energy: -21.750 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -22.113 tors. eta vs tors. theta energy: -51.169 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: 3 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -590.269457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.269457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.361043 (E_RNA) where: Base-Base interactions energy: -434.922 where: short stacking energy: -168.268 Base-Backbone interact. energy: -0.001 local terms energy: -155.438020 where: bonds (distance) C4'-P energy: -24.387 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -48.332 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: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -583.603637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.603637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.854141 (E_RNA) where: Base-Base interactions energy: -425.127 where: short stacking energy: -162.187 Base-Backbone interact. energy: -0.000 local terms energy: -158.727001 where: bonds (distance) C4'-P energy: -27.633 bonds (distance) P-C4' energy: -23.119 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -47.998 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: 7 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -556.472769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.472769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.736063 (E_RNA) where: Base-Base interactions energy: -415.370 where: short stacking energy: -164.594 Base-Backbone interact. energy: -0.136 local terms energy: -142.229465 where: bonds (distance) C4'-P energy: -21.714 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -15.887 tors. eta vs tors. theta energy: -50.450 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: 7, replica: 8 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -551.949107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.949107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.242822 (E_RNA) where: Base-Base interactions energy: -416.031 where: short stacking energy: -160.491 Base-Backbone interact. energy: -0.003 local terms energy: -136.208851 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -19.505 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -47.770 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: 8, replica: 4 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -552.316407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.316407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.649839 (E_RNA) where: Base-Base interactions energy: -407.667 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.021 local terms energy: -144.961436 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -27.396 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -520.309674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.309674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.975769 (E_RNA) where: Base-Base interactions energy: -382.479 where: short stacking energy: -140.778 Base-Backbone interact. energy: -0.354 local terms energy: -139.143410 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -18.150 tors. eta vs tors. theta energy: -46.201 Dist. restrs. and SS energy: 1.666 (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: 5 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -538.619160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.619160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.834225 (E_RNA) where: Base-Base interactions energy: -394.676 where: short stacking energy: -144.260 Base-Backbone interact. energy: -0.124 local terms energy: -145.033602 where: bonds (distance) C4'-P energy: -24.687 bonds (distance) P-C4' energy: -25.487 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -20.699 tors. eta vs tors. theta energy: -46.858 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -608.271445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.271445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.578392 (E_RNA) where: Base-Base interactions energy: -440.877 where: short stacking energy: -171.894 Base-Backbone interact. energy: -0.041 local terms energy: -167.660366 where: bonds (distance) C4'-P energy: -27.454 bonds (distance) P-C4' energy: -30.598 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -50.510 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: 2 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -593.047645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.047645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.149537 (E_RNA) where: Base-Base interactions energy: -444.210 where: short stacking energy: -172.457 Base-Backbone interact. energy: -0.003 local terms energy: -149.936627 where: bonds (distance) C4'-P energy: -22.004 bonds (distance) P-C4' energy: -26.615 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -20.236 tors. eta vs tors. theta energy: -49.618 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -581.306534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.306534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.494599 (E_RNA) where: Base-Base interactions energy: -421.619 where: short stacking energy: -164.093 Base-Backbone interact. energy: -0.003 local terms energy: -159.872498 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -32.014 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -48.542 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: 3 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -575.264664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.264664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.944945 (E_RNA) where: Base-Base interactions energy: -419.366 where: short stacking energy: -159.487 Base-Backbone interact. energy: -0.122 local terms energy: -157.217537 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -19.285 flat angles C4'-P-C4' energy: -33.980 flat angles P-C4'-P energy: -23.565 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.761 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -575.475702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.475702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.019230 (E_RNA) where: Base-Base interactions energy: -414.051 where: short stacking energy: -161.670 Base-Backbone interact. energy: -0.042 local terms energy: -161.926308 where: bonds (distance) C4'-P energy: -24.501 bonds (distance) P-C4' energy: -28.223 flat angles C4'-P-C4' energy: -35.555 flat angles P-C4'-P energy: -22.725 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -554.325936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.325936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.943887 (E_RNA) where: Base-Base interactions energy: -404.161 where: short stacking energy: -150.732 Base-Backbone interact. energy: -0.009 local terms energy: -150.773420 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -26.498 flat angles P-C4'-P energy: -26.041 tors. eta vs tors. theta energy: -48.880 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -560.445231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.445231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.179114 (E_RNA) where: Base-Base interactions energy: -415.759 where: short stacking energy: -161.048 Base-Backbone interact. energy: -0.002 local terms energy: -147.002561 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -30.279 flat angles P-C4'-P energy: -17.801 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.584 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -557.806015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.806015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.121266 (E_RNA) where: Base-Base interactions energy: -417.878 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.008 local terms energy: -140.235606 where: bonds (distance) C4'-P energy: -17.939 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -30.369 flat angles P-C4'-P energy: -22.122 tors. eta vs tors. theta energy: -48.497 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: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -545.056866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.056866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.253466 (E_RNA) where: Base-Base interactions energy: -403.802 where: short stacking energy: -148.311 Base-Backbone interact. energy: -0.247 local terms energy: -141.204827 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -17.857 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -21.315 tors. eta vs tors. theta energy: -48.706 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: 5 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -548.090662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.090662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.357931 (E_RNA) where: Base-Base interactions energy: -407.556 where: short stacking energy: -156.169 Base-Backbone interact. energy: -0.003 local terms energy: -140.799251 where: bonds (distance) C4'-P energy: -27.994 bonds (distance) P-C4' energy: -15.226 flat angles C4'-P-C4' energy: -26.724 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -47.737 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: 1, replica: 2 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -605.260607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.260607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.450192 (E_RNA) where: Base-Base interactions energy: -436.306 where: short stacking energy: -165.987 Base-Backbone interact. energy: -0.001 local terms energy: -169.143678 where: bonds (distance) C4'-P energy: -29.681 bonds (distance) P-C4' energy: -30.941 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -27.175 tors. eta vs tors. theta energy: -50.489 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: 6 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -587.408243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.408243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.825369 (E_RNA) where: Base-Base interactions energy: -430.844 where: short stacking energy: -171.925 Base-Backbone interact. energy: -0.240 local terms energy: -156.741264 where: bonds (distance) C4'-P energy: -27.207 bonds (distance) P-C4' energy: -24.904 flat angles C4'-P-C4' energy: -33.275 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -49.155 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: 3, replica: 3 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -578.853765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.853765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.137225 (E_RNA) where: Base-Base interactions energy: -419.214 where: short stacking energy: -161.697 Base-Backbone interact. energy: -0.002 local terms energy: -161.961333 where: bonds (distance) C4'-P energy: -29.500 bonds (distance) P-C4' energy: -28.686 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -591.015008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.015008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.767522 (E_RNA) where: Base-Base interactions energy: -427.722 where: short stacking energy: -165.175 Base-Backbone interact. energy: -0.084 local terms energy: -163.961707 where: bonds (distance) C4'-P energy: -31.262 bonds (distance) P-C4' energy: -29.496 flat angles C4'-P-C4' energy: -30.446 flat angles P-C4'-P energy: -21.443 tors. eta vs tors. theta energy: -51.315 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: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -563.366038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.366038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.076010 (E_RNA) where: Base-Base interactions energy: -411.847 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.003 local terms energy: -152.269005 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -27.112 flat angles P-C4'-P energy: -22.025 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -564.640971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.640971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.988896 (E_RNA) where: Base-Base interactions energy: -413.531 where: short stacking energy: -157.098 Base-Backbone interact. energy: -0.001 local terms energy: -151.456973 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -21.058 tors. eta vs tors. theta energy: -50.892 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: 4 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -557.670587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.670587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205774 (E_RNA) where: Base-Base interactions energy: -404.726 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.166 local terms energy: -153.313282 where: bonds (distance) C4'-P energy: -27.184 bonds (distance) P-C4' energy: -21.899 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -49.451 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: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -546.854809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.854809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.135486 (E_RNA) where: Base-Base interactions energy: -407.511 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.001 local terms energy: -139.623777 where: bonds (distance) C4'-P energy: -24.559 bonds (distance) P-C4' energy: -19.983 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -46.104 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: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -522.331459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.331459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.133442 (E_RNA) where: Base-Base interactions energy: -396.565 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.001 local terms energy: -126.723773 where: bonds (distance) C4'-P energy: -17.350 bonds (distance) P-C4' energy: -17.012 flat angles C4'-P-C4' energy: -25.770 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -46.920 Dist. restrs. and SS energy: 0.802 (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: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -533.518346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.518346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.179488 (E_RNA) where: Base-Base interactions energy: -401.210 where: short stacking energy: -158.368 Base-Backbone interact. energy: -0.621 local terms energy: -132.348420 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -22.197 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -18.187 tors. eta vs tors. theta energy: -47.141 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -599.279514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.279514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.486402 (E_RNA) where: Base-Base interactions energy: -435.145 where: short stacking energy: -169.574 Base-Backbone interact. energy: -0.000 local terms energy: -164.341506 where: bonds (distance) C4'-P energy: -28.523 bonds (distance) P-C4' energy: -23.128 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -51.661 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: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -588.313177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.313177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.491135 (E_RNA) where: Base-Base interactions energy: -432.121 where: short stacking energy: -172.020 Base-Backbone interact. energy: -0.004 local terms energy: -156.990026 where: bonds (distance) C4'-P energy: -28.757 bonds (distance) P-C4' energy: -28.329 flat angles C4'-P-C4' energy: -30.278 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -45.365 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.624 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -590.073774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.073774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.137825 (E_RNA) where: Base-Base interactions energy: -427.181 where: short stacking energy: -163.122 Base-Backbone interact. energy: -0.000 local terms energy: -162.956213 where: bonds (distance) C4'-P energy: -28.785 bonds (distance) P-C4' energy: -28.605 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -561.714602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.714602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.793077 (E_RNA) where: Base-Base interactions energy: -407.411 where: short stacking energy: -155.769 Base-Backbone interact. energy: -0.437 local terms energy: -153.963880 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -50.717 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.018 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -564.104926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.104926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.541633 (E_RNA) where: Base-Base interactions energy: -407.205 where: short stacking energy: -159.096 Base-Backbone interact. energy: -0.172 local terms energy: -157.164591 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -25.966 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -47.742 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -573.995694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.995694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.044557 (E_RNA) where: Base-Base interactions energy: -414.053 where: short stacking energy: -160.782 Base-Backbone interact. energy: -0.001 local terms energy: -160.990433 where: bonds (distance) C4'-P energy: -28.060 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -29.679 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -50.974 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -546.413313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.413313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.773133 (E_RNA) where: Base-Base interactions energy: -410.752 where: short stacking energy: -149.388 Base-Backbone interact. energy: -0.001 local terms energy: -136.020029 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -26.746 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -47.793 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -550.856103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.856103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.402404 (E_RNA) where: Base-Base interactions energy: -406.212 where: short stacking energy: -158.506 Base-Backbone interact. energy: -0.000 local terms energy: -145.189799 where: bonds (distance) C4'-P energy: -27.750 bonds (distance) P-C4' energy: -20.277 flat angles C4'-P-C4' energy: -30.208 flat angles P-C4'-P energy: -21.772 tors. eta vs tors. theta energy: -45.182 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -563.868786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.868786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.398126 (E_RNA) where: Base-Base interactions energy: -417.955 where: short stacking energy: -159.115 Base-Backbone interact. energy: -0.003 local terms energy: -146.440518 where: bonds (distance) C4'-P energy: -21.493 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -26.358 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -48.103 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: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -520.024023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.024023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.807941 (E_RNA) where: Base-Base interactions energy: -389.527 where: short stacking energy: -145.428 Base-Backbone interact. energy: -0.151 local terms energy: -131.129765 where: bonds (distance) C4'-P energy: -17.407 bonds (distance) P-C4' energy: -23.317 flat angles C4'-P-C4' energy: -29.137 flat angles P-C4'-P energy: -14.740 tors. eta vs tors. theta energy: -46.529 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -607.147350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.147350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.410785 (E_RNA) where: Base-Base interactions energy: -440.961 where: short stacking energy: -168.882 Base-Backbone interact. energy: -0.001 local terms energy: -166.448182 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -32.120 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.472 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -593.410374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.410374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.817691 (E_RNA) where: Base-Base interactions energy: -426.222 where: short stacking energy: -162.073 Base-Backbone interact. energy: -0.002 local terms energy: -167.593428 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -34.674 flat angles P-C4'-P energy: -22.869 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -589.912842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.912842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.154572 (E_RNA) where: Base-Base interactions energy: -432.512 where: short stacking energy: -168.673 Base-Backbone interact. energy: -0.001 local terms energy: -157.641391 where: bonds (distance) C4'-P energy: -24.861 bonds (distance) P-C4' energy: -26.018 flat angles C4'-P-C4' energy: -33.329 flat angles P-C4'-P energy: -24.787 tors. eta vs tors. theta energy: -48.646 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: 404 Temperature: 1.050000 Total energy: -572.007522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.007522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.164232 (E_RNA) where: Base-Base interactions energy: -424.419 where: short stacking energy: -158.843 Base-Backbone interact. energy: -0.001 local terms energy: -148.935699 where: bonds (distance) C4'-P energy: -26.697 bonds (distance) P-C4' energy: -20.255 flat angles C4'-P-C4' energy: -31.359 flat angles P-C4'-P energy: -21.222 tors. eta vs tors. theta energy: -49.403 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.192 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -575.029584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.029584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.803257 (E_RNA) where: Base-Base interactions energy: -418.082 where: short stacking energy: -168.294 Base-Backbone interact. energy: -0.006 local terms energy: -158.211081 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -32.362 flat angles P-C4'-P energy: -22.574 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.496 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -572.587102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.587102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.922941 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -161.999 Base-Backbone interact. energy: -0.005 local terms energy: -158.468854 where: bonds (distance) C4'-P energy: -29.214 bonds (distance) P-C4' energy: -28.774 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -18.790 tors. eta vs tors. theta energy: -49.434 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: 7 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -560.592923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.592923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.746775 (E_RNA) where: Base-Base interactions energy: -408.729 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.477 local terms energy: -151.540760 where: bonds (distance) C4'-P energy: -19.512 bonds (distance) P-C4' energy: -29.707 flat angles C4'-P-C4' energy: -31.790 flat angles P-C4'-P energy: -21.405 tors. eta vs tors. theta energy: -49.127 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: 4 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -555.492075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.492075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.739378 (E_RNA) where: Base-Base interactions energy: -403.487 where: short stacking energy: -149.695 Base-Backbone interact. energy: -0.008 local terms energy: -152.244305 where: bonds (distance) C4'-P energy: -18.756 bonds (distance) P-C4' energy: -24.924 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -49.844 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: 404 Temperature: 1.300000 Total energy: -548.428895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.428895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.777751 (E_RNA) where: Base-Base interactions energy: -407.882 where: short stacking energy: -155.730 Base-Backbone interact. energy: -0.060 local terms energy: -141.263764 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -24.347 flat angles C4'-P-C4' energy: -26.428 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -514.795971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.795971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.549022 (E_RNA) where: Base-Base interactions energy: -377.071 where: short stacking energy: -136.725 Base-Backbone interact. energy: -0.299 local terms energy: -138.179685 where: bonds (distance) C4'-P energy: -26.009 bonds (distance) P-C4' energy: -24.119 flat angles C4'-P-C4' energy: -28.966 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: -45.049 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: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -600.485300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.485300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.514153 (E_RNA) where: Base-Base interactions energy: -432.558 where: short stacking energy: -164.318 Base-Backbone interact. energy: -0.000 local terms energy: -167.955849 where: bonds (distance) C4'-P energy: -29.829 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -25.743 tors. eta vs tors. theta energy: -50.876 Dist. restrs. and SS energy: 0.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -589.543567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.543567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.582942 (E_RNA) where: Base-Base interactions energy: -427.920 where: short stacking energy: -166.976 Base-Backbone interact. energy: -0.234 local terms energy: -161.429380 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -27.806 flat angles C4'-P-C4' energy: -35.079 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -49.512 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -594.212148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.212148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.421183 (E_RNA) where: Base-Base interactions energy: -422.269 where: short stacking energy: -164.510 Base-Backbone interact. energy: -0.240 local terms energy: -171.912467 where: bonds (distance) C4'-P energy: -28.565 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.672 tors. eta vs tors. theta energy: -51.555 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: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -588.841848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.841848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.237167 (E_RNA) where: Base-Base interactions energy: -423.910 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.000 local terms energy: -165.821367 where: bonds (distance) C4'-P energy: -27.928 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -51.131 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -564.502697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.502697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.647536 (E_RNA) where: Base-Base interactions energy: -411.841 where: short stacking energy: -156.840 Base-Backbone interact. energy: -0.002 local terms energy: -153.805026 where: bonds (distance) C4'-P energy: -27.002 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -27.155 flat angles P-C4'-P energy: -26.308 tors. eta vs tors. theta energy: -48.249 Dist. restrs. and SS energy: 1.145 (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: 405 Temperature: 1.150000 Total energy: -572.887707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.887707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.938647 (E_RNA) where: Base-Base interactions energy: -418.109 where: short stacking energy: -163.771 Base-Backbone interact. energy: -0.000 local terms energy: -155.829659 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -25.418 flat angles C4'-P-C4' energy: -29.516 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -558.601164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.601164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.702629 (E_RNA) where: Base-Base interactions energy: -424.504 where: short stacking energy: -166.815 Base-Backbone interact. energy: -0.040 local terms energy: -134.158322 where: bonds (distance) C4'-P energy: -22.350 bonds (distance) P-C4' energy: -11.982 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -48.887 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -548.437750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.437750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.640846 (E_RNA) where: Base-Base interactions energy: -402.426 where: short stacking energy: -154.880 Base-Backbone interact. energy: -0.157 local terms energy: -148.496391 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -26.743 flat angles C4'-P-C4' energy: -28.470 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -47.619 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.438 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -532.968462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.968462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.897912 (E_RNA) where: Base-Base interactions energy: -389.034 where: short stacking energy: -148.108 Base-Backbone interact. energy: -0.003 local terms energy: -144.861086 where: bonds (distance) C4'-P energy: -24.580 bonds (distance) P-C4' energy: -25.315 flat angles C4'-P-C4' energy: -29.785 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -47.886 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -522.818189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.818189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.101504 (E_RNA) where: Base-Base interactions energy: -396.847 where: short stacking energy: -150.047 Base-Backbone interact. energy: -0.001 local terms energy: -126.253489 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -18.372 flat angles C4'-P-C4' energy: -19.863 flat angles P-C4'-P energy: -18.075 tors. eta vs tors. theta energy: -47.332 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: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -602.943658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.943658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.053656 (E_RNA) where: Base-Base interactions energy: -435.593 where: short stacking energy: -167.227 Base-Backbone interact. energy: -0.002 local terms energy: -167.459287 where: bonds (distance) C4'-P energy: -27.091 bonds (distance) P-C4' energy: -34.504 flat angles C4'-P-C4' energy: -32.116 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -48.942 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: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -595.316725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.316725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.553281 (E_RNA) where: Base-Base interactions energy: -436.602 where: short stacking energy: -168.997 Base-Backbone interact. energy: -0.165 local terms energy: -158.786363 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -21.726 flat angles C4'-P-C4' energy: -32.806 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -50.762 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -598.825491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.825491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.262066 (E_RNA) where: Base-Base interactions energy: -428.559 where: short stacking energy: -169.167 Base-Backbone interact. energy: -0.322 local terms energy: -170.380970 where: bonds (distance) C4'-P energy: -26.315 bonds (distance) P-C4' energy: -31.024 flat angles C4'-P-C4' energy: -35.834 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -52.535 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -581.010868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.010868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.343798 (E_RNA) where: Base-Base interactions energy: -430.043 where: short stacking energy: -167.627 Base-Backbone interact. energy: -0.010 local terms energy: -151.290464 where: bonds (distance) C4'-P energy: -25.343 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -26.491 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -50.137 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: 7 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -568.778501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.778501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.087510 (E_RNA) where: Base-Base interactions energy: -415.515 where: short stacking energy: -162.085 Base-Backbone interact. energy: -0.004 local terms energy: -153.569173 where: bonds (distance) C4'-P energy: -18.340 bonds (distance) P-C4' energy: -31.446 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.317 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: 8 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -564.673909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.673909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.848983 (E_RNA) where: Base-Base interactions energy: -414.531 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.003 local terms energy: -150.315691 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -22.482 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -46.463 Dist. restrs. and SS energy: 0.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -559.049064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.049064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.551402 (E_RNA) where: Base-Base interactions energy: -410.473 where: short stacking energy: -160.014 Base-Backbone interact. energy: -0.080 local terms energy: -150.264156 where: bonds (distance) C4'-P energy: -24.832 bonds (distance) P-C4' energy: -19.760 flat angles C4'-P-C4' energy: -29.956 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.266 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -550.489579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.489579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.981431 (E_RNA) where: Base-Base interactions energy: -403.841 where: short stacking energy: -160.334 Base-Backbone interact. energy: -0.002 local terms energy: -147.139344 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -23.100 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.231 tors. eta vs tors. theta energy: -49.118 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: 10 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -523.534440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.534440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.317892 (E_RNA) where: Base-Base interactions energy: -403.670 where: short stacking energy: -151.347 Base-Backbone interact. energy: -0.125 local terms energy: -120.522903 where: bonds (distance) C4'-P energy: -21.112 bonds (distance) P-C4' energy: -20.313 flat angles C4'-P-C4' energy: -21.603 flat angles P-C4'-P energy: -11.036 tors. eta vs tors. theta energy: -46.459 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: 10, replica: 4 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -529.399481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.399481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.039485 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -147.169 Base-Backbone interact. energy: -0.005 local terms energy: -131.305473 where: bonds (distance) C4'-P energy: -15.456 bonds (distance) P-C4' energy: -22.285 flat angles C4'-P-C4' energy: -22.661 flat angles P-C4'-P energy: -23.884 tors. eta vs tors. theta energy: -47.019 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -607.077490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.077490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.194303 (E_RNA) where: Base-Base interactions energy: -437.648 where: short stacking energy: -171.083 Base-Backbone interact. energy: -0.001 local terms energy: -169.546168 where: bonds (distance) C4'-P energy: -27.281 bonds (distance) P-C4' energy: -30.234 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -52.757 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: 2 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -597.759510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.759510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.017881 (E_RNA) where: Base-Base interactions energy: -432.495 where: short stacking energy: -168.539 Base-Backbone interact. energy: -0.001 local terms energy: -165.522380 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -23.857 tors. eta vs tors. theta energy: -49.984 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -590.955131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.955131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.314346 (E_RNA) where: Base-Base interactions energy: -427.203 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.005 local terms energy: -164.106303 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -31.158 flat angles C4'-P-C4' energy: -36.796 flat angles P-C4'-P energy: -21.583 tors. eta vs tors. theta energy: -51.677 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: 7 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -586.513938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.513938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.792710 (E_RNA) where: Base-Base interactions energy: -437.674 where: short stacking energy: -168.868 Base-Backbone interact. energy: -0.000 local terms energy: -149.118202 where: bonds (distance) C4'-P energy: -16.355 bonds (distance) P-C4' energy: -24.208 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -49.411 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -573.709784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.709784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.927892 (E_RNA) where: Base-Base interactions energy: -423.507 where: short stacking energy: -163.440 Base-Backbone interact. energy: -0.003 local terms energy: -151.577667 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -22.460 flat angles C4'-P-C4' energy: -33.945 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -46.465 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.160 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -572.211038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.211038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.955142 (E_RNA) where: Base-Base interactions energy: -419.111 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.003 local terms energy: -156.031785 where: bonds (distance) C4'-P energy: -21.410 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -34.855 flat angles P-C4'-P energy: -21.684 tors. eta vs tors. theta energy: -48.951 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.191 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -567.389052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.389052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028586 (E_RNA) where: Base-Base interactions energy: -424.007 where: short stacking energy: -165.348 Base-Backbone interact. energy: -0.003 local terms energy: -144.018030 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -19.530 flat angles C4'-P-C4' energy: -28.102 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -549.251382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.251382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.544510 (E_RNA) where: Base-Base interactions energy: -411.418 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.241 local terms energy: -137.886038 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -32.090 flat angles C4'-P-C4' energy: -27.992 flat angles P-C4'-P energy: -14.487 tors. eta vs tors. theta energy: -45.310 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -508.512398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.512398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.730953 (E_RNA) where: Base-Base interactions energy: -375.749 where: short stacking energy: -141.492 Base-Backbone interact. energy: -0.179 local terms energy: -132.802424 where: bonds (distance) C4'-P energy: -22.838 bonds (distance) P-C4' energy: -29.423 flat angles C4'-P-C4' energy: -23.376 flat angles P-C4'-P energy: -15.300 tors. eta vs tors. theta energy: -41.865 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: 10, replica: 4 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -519.624631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.624631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.305453 (E_RNA) where: Base-Base interactions energy: -390.147 where: short stacking energy: -143.591 Base-Backbone interact. energy: -0.035 local terms energy: -130.123541 where: bonds (distance) C4'-P energy: -11.496 bonds (distance) P-C4' energy: -23.252 flat angles C4'-P-C4' energy: -26.225 flat angles P-C4'-P energy: -21.884 tors. eta vs tors. theta energy: -47.267 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: 1, replica: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -598.342361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.342361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.860218 (E_RNA) where: Base-Base interactions energy: -428.720 where: short stacking energy: -165.511 Base-Backbone interact. energy: -0.001 local terms energy: -170.138600 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -32.063 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -51.623 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -591.511826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.511826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.086270 (E_RNA) where: Base-Base interactions energy: -427.747 where: short stacking energy: -166.399 Base-Backbone interact. energy: -0.000 local terms energy: -164.338474 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -33.544 flat angles C4'-P-C4' energy: -29.734 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -48.034 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -589.107534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.107534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.394379 (E_RNA) where: Base-Base interactions energy: -434.830 where: short stacking energy: -166.188 Base-Backbone interact. energy: -0.004 local terms energy: -154.560828 where: bonds (distance) C4'-P energy: -29.140 bonds (distance) P-C4' energy: -26.987 flat angles C4'-P-C4' energy: -22.017 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -50.991 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: 7 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -579.967854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.967854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.279097 (E_RNA) where: Base-Base interactions energy: -417.218 where: short stacking energy: -157.795 Base-Backbone interact. energy: -0.001 local terms energy: -163.059608 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -32.318 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -49.419 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: 5 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -582.702506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.702506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.992846 (E_RNA) where: Base-Base interactions energy: -419.877 where: short stacking energy: -168.930 Base-Backbone interact. energy: -0.008 local terms energy: -165.222996 where: bonds (distance) C4'-P energy: -29.520 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -31.025 flat angles P-C4'-P energy: -22.540 tors. eta vs tors. theta energy: -50.179 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.115 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -573.640941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.640941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.971004 (E_RNA) where: Base-Base interactions energy: -421.436 where: short stacking energy: -160.662 Base-Backbone interact. energy: -0.008 local terms energy: -152.527276 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -51.379 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -554.813709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.813709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.103470 (E_RNA) where: Base-Base interactions energy: -420.245 where: short stacking energy: -160.546 Base-Backbone interact. energy: -0.125 local terms energy: -134.733793 where: bonds (distance) C4'-P energy: -19.770 bonds (distance) P-C4' energy: -22.310 flat angles C4'-P-C4' energy: -23.345 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -49.492 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: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -563.513702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.513702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.692103 (E_RNA) where: Base-Base interactions energy: -417.838 where: short stacking energy: -158.941 Base-Backbone interact. energy: -0.002 local terms energy: -145.852584 where: bonds (distance) C4'-P energy: -18.147 bonds (distance) P-C4' energy: -25.117 flat angles C4'-P-C4' energy: -31.999 flat angles P-C4'-P energy: -21.080 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -513.433683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.433683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.444084 (E_RNA) where: Base-Base interactions energy: -386.410 where: short stacking energy: -137.456 Base-Backbone interact. energy: -0.021 local terms energy: -129.013340 where: bonds (distance) C4'-P energy: -20.260 bonds (distance) P-C4' energy: -24.394 flat angles C4'-P-C4' energy: -19.761 flat angles P-C4'-P energy: -18.973 tors. eta vs tors. theta energy: -45.625 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -508.955850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.955850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.151252 (E_RNA) where: Base-Base interactions energy: -376.072 where: short stacking energy: -142.403 Base-Backbone interact. energy: -0.036 local terms energy: -133.043436 where: bonds (distance) C4'-P energy: -21.212 bonds (distance) P-C4' energy: -16.201 flat angles C4'-P-C4' energy: -30.850 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -42.628 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -590.309625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.309625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.710114 (E_RNA) where: Base-Base interactions energy: -425.078 where: short stacking energy: -168.547 Base-Backbone interact. energy: -0.002 local terms energy: -165.630107 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -35.327 flat angles P-C4'-P energy: -22.322 tors. eta vs tors. theta energy: -49.396 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -590.739167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.739167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.100738 (E_RNA) where: Base-Base interactions energy: -435.135 where: short stacking energy: -167.323 Base-Backbone interact. energy: -0.362 local terms energy: -155.603619 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -23.595 tors. eta vs tors. theta energy: -49.521 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -583.412738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.412738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.920912 (E_RNA) where: Base-Base interactions energy: -432.193 where: short stacking energy: -156.552 Base-Backbone interact. energy: -0.017 local terms energy: -151.710272 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -30.006 flat angles P-C4'-P energy: -22.145 tors. eta vs tors. theta energy: -48.477 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -566.447653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.447653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.230132 (E_RNA) where: Base-Base interactions energy: -417.265 where: short stacking energy: -161.327 Base-Backbone interact. energy: -0.014 local terms energy: -150.734410 where: bonds (distance) C4'-P energy: -21.773 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -25.017 tors. eta vs tors. theta energy: -48.538 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.784 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -571.740695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.740695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.099762 (E_RNA) where: Base-Base interactions energy: -418.400 where: short stacking energy: -165.551 Base-Backbone interact. energy: -0.000 local terms energy: -153.699537 where: bonds (distance) C4'-P energy: -17.328 bonds (distance) P-C4' energy: -29.096 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -51.807 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: 9 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -564.510547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.598099 (E_RNA) where: Base-Base interactions energy: -419.968 where: short stacking energy: -163.717 Base-Backbone interact. energy: -0.002 local terms energy: -145.852846 where: bonds (distance) C4'-P energy: -25.052 bonds (distance) P-C4' energy: -24.161 flat angles C4'-P-C4' energy: -24.081 flat angles P-C4'-P energy: -21.705 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.225 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -548.725179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.725179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.992651 (E_RNA) where: Base-Base interactions energy: -406.103 where: short stacking energy: -149.466 Base-Backbone interact. energy: -0.170 local terms energy: -142.719171 where: bonds (distance) C4'-P energy: -16.499 bonds (distance) P-C4' energy: -28.159 flat angles C4'-P-C4' energy: -29.166 flat angles P-C4'-P energy: -18.877 tors. eta vs tors. theta energy: -50.018 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: 8, replica: 8 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -549.328896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.328896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.496733 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -152.541 Base-Backbone interact. energy: -0.002 local terms energy: -143.014404 where: bonds (distance) C4'-P energy: -20.677 bonds (distance) P-C4' energy: -24.379 flat angles C4'-P-C4' energy: -28.820 flat angles P-C4'-P energy: -20.352 tors. eta vs tors. theta energy: -48.786 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -513.662305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.662305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.053785 (E_RNA) where: Base-Base interactions energy: -378.269 where: short stacking energy: -137.665 Base-Backbone interact. energy: -0.881 local terms energy: -135.903668 where: bonds (distance) C4'-P energy: -16.646 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -27.455 flat angles P-C4'-P energy: -22.818 tors. eta vs tors. theta energy: -44.756 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -498.381488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.381488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.391124 (E_RNA) where: Base-Base interactions energy: -364.674 where: short stacking energy: -136.274 Base-Backbone interact. energy: -0.015 local terms energy: -135.701630 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -22.162 flat angles P-C4'-P energy: -17.823 tors. eta vs tors. theta energy: -42.965 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -599.110491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.110491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.131847 (E_RNA) where: Base-Base interactions energy: -435.190 where: short stacking energy: -168.781 Base-Backbone interact. energy: -0.282 local terms energy: -164.947134 where: bonds (distance) C4'-P energy: -23.084 bonds (distance) P-C4' energy: -29.185 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -28.107 tors. eta vs tors. theta energy: -51.140 Dist. restrs. and SS energy: 0.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.287 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -589.592594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.592594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.899712 (E_RNA) where: Base-Base interactions energy: -427.799 where: short stacking energy: -167.064 Base-Backbone interact. energy: -0.014 local terms energy: -162.086747 where: bonds (distance) C4'-P energy: -26.475 bonds (distance) P-C4' energy: -27.696 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -50.714 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -580.730855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.730855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.835274 (E_RNA) where: Base-Base interactions energy: -426.095 where: short stacking energy: -162.084 Base-Backbone interact. energy: -0.124 local terms energy: -154.711388 where: bonds (distance) C4'-P energy: -25.614 bonds (distance) P-C4' energy: -30.838 flat angles C4'-P-C4' energy: -25.313 flat angles P-C4'-P energy: -24.406 tors. eta vs tors. theta energy: -48.541 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.096 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -584.821875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.821875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.192265 (E_RNA) where: Base-Base interactions energy: -429.227 where: short stacking energy: -166.153 Base-Backbone interact. energy: -0.001 local terms energy: -155.964552 where: bonds (distance) C4'-P energy: -27.813 bonds (distance) P-C4' energy: -30.649 flat angles C4'-P-C4' energy: -25.811 flat angles P-C4'-P energy: -22.343 tors. eta vs tors. theta energy: -49.348 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: 9 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -578.886760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.886760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.109340 (E_RNA) where: Base-Base interactions energy: -419.853 where: short stacking energy: -159.432 Base-Backbone interact. energy: -0.001 local terms energy: -159.255749 where: bonds (distance) C4'-P energy: -24.523 bonds (distance) P-C4' energy: -30.469 flat angles C4'-P-C4' energy: -33.715 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -561.540075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.139106 (E_RNA) where: Base-Base interactions energy: -411.832 where: short stacking energy: -154.136 Base-Backbone interact. energy: -0.001 local terms energy: -150.306943 where: bonds (distance) C4'-P energy: -25.960 bonds (distance) P-C4' energy: -18.374 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -49.503 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -560.111209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.111209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.707160 (E_RNA) where: Base-Base interactions energy: -411.546 where: short stacking energy: -162.839 Base-Backbone interact. energy: -0.002 local terms energy: -150.594247 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -23.961 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -21.159 tors. eta vs tors. theta energy: -51.247 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -536.663182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.663182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.027968 (E_RNA) where: Base-Base interactions energy: -393.305 where: short stacking energy: -148.244 Base-Backbone interact. energy: -0.001 local terms energy: -143.721864 where: bonds (distance) C4'-P energy: -24.901 bonds (distance) P-C4' energy: -19.271 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -47.263 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -518.208888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.208888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.648559 (E_RNA) where: Base-Base interactions energy: -378.965 where: short stacking energy: -141.757 Base-Backbone interact. energy: -0.005 local terms energy: -139.678187 where: bonds (distance) C4'-P energy: -32.416 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -16.978 tors. eta vs tors. theta energy: -41.664 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: 4 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -513.869068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.869068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.302179 (E_RNA) where: Base-Base interactions energy: -380.191 where: short stacking energy: -143.460 Base-Backbone interact. energy: -0.296 local terms energy: -134.815438 where: bonds (distance) C4'-P energy: -24.205 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.202 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -598.383227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.383227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.824916 (E_RNA) where: Base-Base interactions energy: -438.814 where: short stacking energy: -169.850 Base-Backbone interact. energy: -0.004 local terms energy: -160.285222 where: bonds (distance) C4'-P energy: -25.951 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -31.844 flat angles P-C4'-P energy: -23.791 tors. eta vs tors. theta energy: -48.367 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.279 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -593.944179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.944179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.157399 (E_RNA) where: Base-Base interactions energy: -427.852 where: short stacking energy: -164.656 Base-Backbone interact. energy: -0.007 local terms energy: -166.298648 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -29.948 flat angles C4'-P-C4' energy: -33.070 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -52.160 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: 5 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -585.435811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.435811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.562051 (E_RNA) where: Base-Base interactions energy: -429.938 where: short stacking energy: -165.133 Base-Backbone interact. energy: -0.002 local terms energy: -155.621849 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -31.585 flat angles P-C4'-P energy: -19.427 tors. eta vs tors. theta energy: -51.195 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: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -580.538135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.538135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.063480 (E_RNA) where: Base-Base interactions energy: -422.326 where: short stacking energy: -167.488 Base-Backbone interact. energy: -0.502 local terms energy: -158.234938 where: bonds (distance) C4'-P energy: -22.978 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -33.529 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -570.467692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.467692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.132948 (E_RNA) where: Base-Base interactions energy: -411.518 where: short stacking energy: -160.041 Base-Backbone interact. energy: -0.214 local terms energy: -159.401037 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -29.243 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -21.842 tors. eta vs tors. theta energy: -50.070 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: 8 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -568.559784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.559784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.803577 (E_RNA) where: Base-Base interactions energy: -418.650 where: short stacking energy: -160.856 Base-Backbone interact. energy: -0.024 local terms energy: -152.060615 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -21.889 flat angles C4'-P-C4' energy: -29.076 flat angles P-C4'-P energy: -24.469 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.931 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -563.237503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.237503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.472171 (E_RNA) where: Base-Base interactions energy: -416.033 where: short stacking energy: -158.531 Base-Backbone interact. energy: -0.000 local terms energy: -147.438919 where: bonds (distance) C4'-P energy: -22.416 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -49.996 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -552.926294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.926294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.109691 (E_RNA) where: Base-Base interactions energy: -418.259 where: short stacking energy: -161.646 Base-Backbone interact. energy: -0.001 local terms energy: -134.849647 where: bonds (distance) C4'-P energy: -19.876 bonds (distance) P-C4' energy: -24.940 flat angles C4'-P-C4' energy: -29.470 flat angles P-C4'-P energy: -14.705 tors. eta vs tors. theta energy: -45.859 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -503.498013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.498013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.363448 (E_RNA) where: Base-Base interactions energy: -375.785 where: short stacking energy: -140.424 Base-Backbone interact. energy: -0.020 local terms energy: -129.558946 where: bonds (distance) C4'-P energy: -19.932 bonds (distance) P-C4' energy: -27.730 flat angles C4'-P-C4' energy: -18.691 flat angles P-C4'-P energy: -21.121 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 1.865 (S_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: 411 Temperature: 1.350000 Total energy: -529.929801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.929801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.179262 (E_RNA) where: Base-Base interactions energy: -388.158 where: short stacking energy: -147.304 Base-Backbone interact. energy: -0.001 local terms energy: -142.020155 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -23.273 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -46.341 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -600.684490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.684490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.947624 (E_RNA) where: Base-Base interactions energy: -431.444 where: short stacking energy: -168.313 Base-Backbone interact. energy: -0.001 local terms energy: -169.554265 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -25.909 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -26.224 tors. eta vs tors. theta energy: -51.042 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.051 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -592.797206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.797206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.069752 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -166.199 Base-Backbone interact. energy: -0.002 local terms energy: -161.704129 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -31.855 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -586.511605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.511605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.900324 (E_RNA) where: Base-Base interactions energy: -420.407 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.004 local terms energy: -166.489041 where: bonds (distance) C4'-P energy: -26.485 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -35.252 flat angles P-C4'-P energy: -23.332 tors. eta vs tors. theta energy: -47.559 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: 5 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -573.697018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.697018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.025824 (E_RNA) where: Base-Base interactions energy: -418.503 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.015 local terms energy: -155.508309 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -30.907 flat angles C4'-P-C4' energy: -30.840 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -48.657 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: 8 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -576.280711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.280711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.440077 (E_RNA) where: Base-Base interactions energy: -421.483 where: short stacking energy: -168.735 Base-Backbone interact. energy: -0.001 local terms energy: -157.892380 where: bonds (distance) C4'-P energy: -23.264 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -33.863 flat angles P-C4'-P energy: -26.398 tors. eta vs tors. theta energy: -48.757 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.936 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -558.307921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.307921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.888069 (E_RNA) where: Base-Base interactions energy: -412.284 where: short stacking energy: -154.460 Base-Backbone interact. energy: -0.043 local terms energy: -147.085430 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -23.809 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -50.595 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.524 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -554.196450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.196450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.671014 (E_RNA) where: Base-Base interactions energy: -414.032 where: short stacking energy: -151.329 Base-Backbone interact. energy: -0.165 local terms energy: -140.474157 where: bonds (distance) C4'-P energy: -20.559 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -27.256 flat angles P-C4'-P energy: -18.204 tors. eta vs tors. theta energy: -47.433 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: 7 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -539.657097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.657097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.960398 (E_RNA) where: Base-Base interactions energy: -409.847 where: short stacking energy: -151.561 Base-Backbone interact. energy: -0.012 local terms energy: -131.101835 where: bonds (distance) C4'-P energy: -20.286 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -22.765 flat angles P-C4'-P energy: -17.858 tors. eta vs tors. theta energy: -47.101 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: 9, replica: 4 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -542.394030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.394030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.784182 (E_RNA) where: Base-Base interactions energy: -403.605 where: short stacking energy: -155.265 Base-Backbone interact. energy: -0.000 local terms energy: -139.178964 where: bonds (distance) C4'-P energy: -18.258 bonds (distance) P-C4' energy: -21.751 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -47.879 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -486.983188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.983188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.315151 (E_RNA) where: Base-Base interactions energy: -372.268 where: short stacking energy: -134.194 Base-Backbone interact. energy: -0.020 local terms energy: -116.027113 where: bonds (distance) C4'-P energy: -19.565 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -18.070 flat angles P-C4'-P energy: -11.626 tors. eta vs tors. theta energy: -40.707 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: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -596.075750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.075750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.196264 (E_RNA) where: Base-Base interactions energy: -432.590 where: short stacking energy: -161.781 Base-Backbone interact. energy: -0.002 local terms energy: -163.604345 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -34.034 flat angles P-C4'-P energy: -27.911 tors. eta vs tors. theta energy: -49.650 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: 413 Temperature: 0.950000 Total energy: -596.543961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.543961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.768900 (E_RNA) where: Base-Base interactions energy: -428.057 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.002 local terms energy: -168.710766 where: bonds (distance) C4'-P energy: -29.981 bonds (distance) P-C4' energy: -30.545 flat angles C4'-P-C4' energy: -34.590 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -50.751 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: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -593.172073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.172073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.831114 (E_RNA) where: Base-Base interactions energy: -419.880 where: short stacking energy: -168.018 Base-Backbone interact. energy: -0.001 local terms energy: -173.950034 where: bonds (distance) C4'-P energy: -28.127 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -27.117 tors. eta vs tors. theta energy: -51.230 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -577.002918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.002918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.215987 (E_RNA) where: Base-Base interactions energy: -417.326 where: short stacking energy: -160.740 Base-Backbone interact. energy: -0.002 local terms energy: -159.887938 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -30.271 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -23.050 tors. eta vs tors. theta energy: -50.341 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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -570.531989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.531989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.668971 (E_RNA) where: Base-Base interactions energy: -418.720 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.001 local terms energy: -151.948188 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -25.306 flat angles C4'-P-C4' energy: -30.435 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -49.638 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: 1 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -556.346439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.346439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.061363 (E_RNA) where: Base-Base interactions energy: -401.616 where: short stacking energy: -151.201 Base-Backbone interact. energy: -0.002 local terms energy: -155.443540 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.766 flat angles C4'-P-C4' energy: -32.016 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -47.985 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -565.369234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.369234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.462358 (E_RNA) where: Base-Base interactions energy: -422.144 where: short stacking energy: -159.674 Base-Backbone interact. energy: 0.279 local terms energy: -144.041493 where: bonds (distance) C4'-P energy: -26.270 bonds (distance) P-C4' energy: -18.301 flat angles C4'-P-C4' energy: -27.095 flat angles P-C4'-P energy: -25.483 tors. eta vs tors. theta energy: -46.892 Dist. restrs. and SS energy: 0.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -547.786067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.786067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.146971 (E_RNA) where: Base-Base interactions energy: -401.973 where: short stacking energy: -153.060 Base-Backbone interact. energy: -0.577 local terms energy: -145.597567 where: bonds (distance) C4'-P energy: -20.063 bonds (distance) P-C4' energy: -28.523 flat angles C4'-P-C4' energy: -29.739 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -47.239 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -530.769923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.769923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.173314 (E_RNA) where: Base-Base interactions energy: -400.163 where: short stacking energy: -155.078 Base-Backbone interact. energy: -0.018 local terms energy: -130.991741 where: bonds (distance) C4'-P energy: -18.975 bonds (distance) P-C4' energy: -17.567 flat angles C4'-P-C4' energy: -31.125 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -49.757 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -510.868341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.868341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.830741 (E_RNA) where: Base-Base interactions energy: -379.102 where: short stacking energy: -140.698 Base-Backbone interact. energy: -0.022 local terms energy: -132.706260 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -29.488 flat angles C4'-P-C4' energy: -23.308 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -596.871758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.871758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.058113 (E_RNA) where: Base-Base interactions energy: -429.822 where: short stacking energy: -165.032 Base-Backbone interact. energy: -0.005 local terms energy: -167.230790 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -29.603 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -51.369 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -594.134276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.134276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.637300 (E_RNA) where: Base-Base interactions energy: -433.089 where: short stacking energy: -167.766 Base-Backbone interact. energy: -0.041 local terms energy: -161.730950 where: bonds (distance) C4'-P energy: -31.338 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -48.319 Dist. restrs. and SS energy: 0.503 (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: 8 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -592.263054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.263054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.492561 (E_RNA) where: Base-Base interactions energy: -429.642 where: short stacking energy: -162.410 Base-Backbone interact. energy: -0.000 local terms energy: -162.983274 where: bonds (distance) C4'-P energy: -29.116 bonds (distance) P-C4' energy: -30.052 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -50.818 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -575.266804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.266804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.906478 (E_RNA) where: Base-Base interactions energy: -418.422 where: short stacking energy: -163.864 Base-Backbone interact. energy: -0.001 local terms energy: -157.483221 where: bonds (distance) C4'-P energy: -28.021 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.695 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -52.089 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: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -568.356459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.356459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.890513 (E_RNA) where: Base-Base interactions energy: -420.160 where: short stacking energy: -159.777 Base-Backbone interact. energy: -0.001 local terms energy: -148.729445 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -20.943 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -555.735008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.735008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.488152 (E_RNA) where: Base-Base interactions energy: -411.084 where: short stacking energy: -155.383 Base-Backbone interact. energy: -0.213 local terms energy: -145.191238 where: bonds (distance) C4'-P energy: -21.314 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -48.570 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: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -557.504244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.504244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.169672 (E_RNA) where: Base-Base interactions energy: -415.037 where: short stacking energy: -161.262 Base-Backbone interact. energy: -0.002 local terms energy: -143.131088 where: bonds (distance) C4'-P energy: -25.319 bonds (distance) P-C4' energy: -30.358 flat angles C4'-P-C4' energy: -23.371 flat angles P-C4'-P energy: -18.472 tors. eta vs tors. theta energy: -45.611 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -549.247462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.247462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.778954 (E_RNA) where: Base-Base interactions energy: -411.593 where: short stacking energy: -160.504 Base-Backbone interact. energy: -0.002 local terms energy: -139.395254 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -23.210 flat angles C4'-P-C4' energy: -27.636 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -538.740444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.740444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.282973 (E_RNA) where: Base-Base interactions energy: -421.052 where: short stacking energy: -158.128 Base-Backbone interact. energy: -0.002 local terms energy: -118.228585 where: bonds (distance) C4'-P energy: -4.869 bonds (distance) P-C4' energy: -16.646 flat angles C4'-P-C4' energy: -27.563 flat angles P-C4'-P energy: -20.643 tors. eta vs tors. theta energy: -48.508 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -492.304677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.304677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.859980 (E_RNA) where: Base-Base interactions energy: -359.590 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.010 local terms energy: -134.260141 where: bonds (distance) C4'-P energy: -22.195 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -25.692 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -595.949632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.949632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.305859 (E_RNA) where: Base-Base interactions energy: -430.614 where: short stacking energy: -166.605 Base-Backbone interact. energy: -0.044 local terms energy: -165.647960 where: bonds (distance) C4'-P energy: -33.032 bonds (distance) P-C4' energy: -23.987 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -24.272 tors. eta vs tors. theta energy: -51.221 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: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -585.099790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.099790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.363473 (E_RNA) where: Base-Base interactions energy: -423.834 where: short stacking energy: -167.152 Base-Backbone interact. energy: -0.001 local terms energy: -161.528886 where: bonds (distance) C4'-P energy: -29.841 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -29.313 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -48.343 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: 8 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -582.938030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.938030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.043732 (E_RNA) where: Base-Base interactions energy: -429.989 where: short stacking energy: -165.568 Base-Backbone interact. energy: -0.003 local terms energy: -153.052089 where: bonds (distance) C4'-P energy: -25.840 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -30.065 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -47.335 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: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -578.493295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.493295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.861987 (E_RNA) where: Base-Base interactions energy: -416.897 where: short stacking energy: -158.185 Base-Backbone interact. energy: -0.246 local terms energy: -161.718858 where: bonds (distance) C4'-P energy: -24.852 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -31.996 flat angles P-C4'-P energy: -22.964 tors. eta vs tors. theta energy: -48.413 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -567.570722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.570722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.900865 (E_RNA) where: Base-Base interactions energy: -414.723 where: short stacking energy: -157.849 Base-Backbone interact. energy: -0.216 local terms energy: -152.961414 where: bonds (distance) C4'-P energy: -21.492 bonds (distance) P-C4' energy: -26.149 flat angles C4'-P-C4' energy: -31.534 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -49.982 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: 2 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -569.693949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.693949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.980514 (E_RNA) where: Base-Base interactions energy: -407.669 where: short stacking energy: -161.215 Base-Backbone interact. energy: -0.004 local terms energy: -162.307442 where: bonds (distance) C4'-P energy: -26.246 bonds (distance) P-C4' energy: -29.146 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -49.774 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: 1 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -543.893204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.893204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.218112 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -153.895 Base-Backbone interact. energy: -0.022 local terms energy: -139.571970 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -15.374 tors. eta vs tors. theta energy: -46.869 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -534.249069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.249069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.157675 (E_RNA) where: Base-Base interactions energy: -406.355 where: short stacking energy: -153.996 Base-Backbone interact. energy: -0.042 local terms energy: -128.761234 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -21.341 flat angles C4'-P-C4' energy: -26.436 flat angles P-C4'-P energy: -18.467 tors. eta vs tors. theta energy: -43.074 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: 4 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -532.326498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.326498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.233591 (E_RNA) where: Base-Base interactions energy: -400.921 where: short stacking energy: -159.965 Base-Backbone interact. energy: -0.001 local terms energy: -133.964009 where: bonds (distance) C4'-P energy: -21.855 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -27.014 flat angles P-C4'-P energy: -20.394 tors. eta vs tors. theta energy: -44.933 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.653 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -486.157070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.157070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.309511 (E_RNA) where: Base-Base interactions energy: -360.222 where: short stacking energy: -131.462 Base-Backbone interact. energy: -0.203 local terms energy: -130.884066 where: bonds (distance) C4'-P energy: -23.244 bonds (distance) P-C4' energy: -24.970 flat angles C4'-P-C4' energy: -28.522 flat angles P-C4'-P energy: -14.369 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 5.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -587.395092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.395092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.502695 (E_RNA) where: Base-Base interactions energy: -433.768 where: short stacking energy: -163.533 Base-Backbone interact. energy: -0.004 local terms energy: -153.730500 where: bonds (distance) C4'-P energy: -27.400 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -30.504 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: -49.420 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: 416 Temperature: 0.950000 Total energy: -603.047996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.047996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.158532 (E_RNA) where: Base-Base interactions energy: -437.454 where: short stacking energy: -166.613 Base-Backbone interact. energy: -0.001 local terms energy: -165.704059 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -26.324 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -27.014 tors. eta vs tors. theta energy: -50.162 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: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -590.601711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.601711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.711763 (E_RNA) where: Base-Base interactions energy: -433.476 where: short stacking energy: -169.525 Base-Backbone interact. energy: -0.522 local terms energy: -156.713628 where: bonds (distance) C4'-P energy: -29.062 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -30.591 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -51.620 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -586.447560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.447560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.136615 (E_RNA) where: Base-Base interactions energy: -418.267 where: short stacking energy: -157.431 Base-Backbone interact. energy: -0.007 local terms energy: -169.264197 where: bonds (distance) C4'-P energy: -26.069 bonds (distance) P-C4' energy: -32.592 flat angles C4'-P-C4' energy: -35.340 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -51.880 Dist. restrs. and SS energy: 0.689 (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: 5 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -570.042404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.042404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.175586 (E_RNA) where: Base-Base interactions energy: -417.135 where: short stacking energy: -162.453 Base-Backbone interact. energy: -0.002 local terms energy: -153.039449 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -23.830 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -22.281 tors. eta vs tors. theta energy: -48.502 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: 2 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -554.797475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.797475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.073938 (E_RNA) where: Base-Base interactions energy: -413.638 where: short stacking energy: -153.933 Base-Backbone interact. energy: -0.004 local terms energy: -142.665666 where: bonds (distance) C4'-P energy: -23.262 bonds (distance) P-C4' energy: -21.783 flat angles C4'-P-C4' energy: -29.182 flat angles P-C4'-P energy: -21.191 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.234 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -532.068851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.068851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.432012 (E_RNA) where: Base-Base interactions energy: -405.643 where: short stacking energy: -155.731 Base-Backbone interact. energy: -0.185 local terms energy: -126.647596 where: bonds (distance) C4'-P energy: -27.327 bonds (distance) P-C4' energy: -15.138 flat angles C4'-P-C4' energy: -20.942 flat angles P-C4'-P energy: -19.094 tors. eta vs tors. theta energy: -44.145 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.043 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -553.251469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.251469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.774056 (E_RNA) where: Base-Base interactions energy: -412.488 where: short stacking energy: -159.668 Base-Backbone interact. energy: -0.001 local terms energy: -141.285398 where: bonds (distance) C4'-P energy: -18.754 bonds (distance) P-C4' energy: -19.368 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -21.836 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -523.762096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.762096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.992064 (E_RNA) where: Base-Base interactions energy: -397.186 where: short stacking energy: -150.726 Base-Backbone interact. energy: -0.166 local terms energy: -127.324409 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -18.181 flat angles C4'-P-C4' energy: -24.357 flat angles P-C4'-P energy: -18.588 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -459.389339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.389339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.805408 (E_RNA) where: Base-Base interactions energy: -356.048 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.123 local terms energy: -109.634705 where: bonds (distance) C4'-P energy: -9.821 bonds (distance) P-C4' energy: -16.568 flat angles C4'-P-C4' energy: -24.438 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -37.563 Dist. restrs. and SS energy: 6.416 (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: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -591.184951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.184951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.253854 (E_RNA) where: Base-Base interactions energy: -427.047 where: short stacking energy: -165.081 Base-Backbone interact. energy: -0.002 local terms energy: -164.205115 where: bonds (distance) C4'-P energy: -23.167 bonds (distance) P-C4' energy: -30.970 flat angles C4'-P-C4' energy: -34.112 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -604.411452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.411452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.182857 (E_RNA) where: Base-Base interactions energy: -432.240 where: short stacking energy: -168.072 Base-Backbone interact. energy: -0.001 local terms energy: -172.941686 where: bonds (distance) C4'-P energy: -32.650 bonds (distance) P-C4' energy: -33.402 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -49.678 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -585.375098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.375098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.677440 (E_RNA) where: Base-Base interactions energy: -424.966 where: short stacking energy: -164.399 Base-Backbone interact. energy: -0.000 local terms energy: -160.710971 where: bonds (distance) C4'-P energy: -28.343 bonds (distance) P-C4' energy: -27.517 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -48.618 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -585.864522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.864522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.021157 (E_RNA) where: Base-Base interactions energy: -431.389 where: short stacking energy: -166.570 Base-Backbone interact. energy: -0.295 local terms energy: -154.610572 where: bonds (distance) C4'-P energy: -24.206 bonds (distance) P-C4' energy: -30.563 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -48.500 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.273 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -566.403941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.403941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.953613 (E_RNA) where: Base-Base interactions energy: -413.176 where: short stacking energy: -156.683 Base-Backbone interact. energy: -0.051 local terms energy: -153.888765 where: bonds (distance) C4'-P energy: -23.685 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -48.300 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.162 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -568.298267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.298267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.431949 (E_RNA) where: Base-Base interactions energy: -411.493 where: short stacking energy: -158.109 Base-Backbone interact. energy: -0.159 local terms energy: -156.779615 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -33.465 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -20.806 tors. eta vs tors. theta energy: -47.739 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -549.648713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.648713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.523803 (E_RNA) where: Base-Base interactions energy: -404.624 where: short stacking energy: -155.362 Base-Backbone interact. energy: -0.003 local terms energy: -145.897292 where: bonds (distance) C4'-P energy: -23.735 bonds (distance) P-C4' energy: -22.333 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -22.024 tors. eta vs tors. theta energy: -47.589 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -545.614215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.614215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.041956 (E_RNA) where: Base-Base interactions energy: -401.098 where: short stacking energy: -152.292 Base-Backbone interact. energy: -0.025 local terms energy: -144.919014 where: bonds (distance) C4'-P energy: -18.961 bonds (distance) P-C4' energy: -26.736 flat angles C4'-P-C4' energy: -28.311 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -46.007 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -523.165255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.165255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.396452 (E_RNA) where: Base-Base interactions energy: -391.573 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.005 local terms energy: -131.818466 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -25.676 flat angles C4'-P-C4' energy: -18.708 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -46.511 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: 10 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -493.763705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.763705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.629603 (E_RNA) where: Base-Base interactions energy: -362.935 where: short stacking energy: -131.985 Base-Backbone interact. energy: 0.261 local terms energy: -131.955605 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -24.396 flat angles P-C4'-P energy: -18.375 tors. eta vs tors. theta energy: -37.260 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -599.894017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.894017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.049034 (E_RNA) where: Base-Base interactions energy: -427.902 where: short stacking energy: -171.910 Base-Backbone interact. energy: -0.002 local terms energy: -172.145022 where: bonds (distance) C4'-P energy: -31.318 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -35.135 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -51.600 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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -598.023099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.023099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.178212 (E_RNA) where: Base-Base interactions energy: -439.818 where: short stacking energy: -168.266 Base-Backbone interact. energy: -0.045 local terms energy: -158.315243 where: bonds (distance) C4'-P energy: -25.245 bonds (distance) P-C4' energy: -25.855 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -593.617033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.617033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.833727 (E_RNA) where: Base-Base interactions energy: -429.636 where: short stacking energy: -163.796 Base-Backbone interact. energy: -0.002 local terms energy: -164.196079 where: bonds (distance) C4'-P energy: -26.125 bonds (distance) P-C4' energy: -29.273 flat angles C4'-P-C4' energy: -31.429 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -52.107 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -575.838377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.838377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.111202 (E_RNA) where: Base-Base interactions energy: -416.132 where: short stacking energy: -160.302 Base-Backbone interact. energy: -0.043 local terms energy: -159.936280 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -32.390 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -23.370 tors. eta vs tors. theta energy: -49.632 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: 2 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -572.778736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.778736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326029 (E_RNA) where: Base-Base interactions energy: -422.381 where: short stacking energy: -160.780 Base-Backbone interact. energy: -0.011 local terms energy: -152.664788 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -23.732 flat angles C4'-P-C4' energy: -30.386 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -50.075 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -568.043583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.043583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.099011 (E_RNA) where: Base-Base interactions energy: -418.748 where: short stacking energy: -158.511 Base-Backbone interact. energy: -0.007 local terms energy: -149.793163 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -27.054 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.449 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -547.319314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.319314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.735851 (E_RNA) where: Base-Base interactions energy: -404.221 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.276 local terms energy: -143.238777 where: bonds (distance) C4'-P energy: -26.713 bonds (distance) P-C4' energy: -13.404 flat angles C4'-P-C4' energy: -32.811 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -48.179 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -533.163269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.163269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.975150 (E_RNA) where: Base-Base interactions energy: -403.349 where: short stacking energy: -152.366 Base-Backbone interact. energy: -0.035 local terms energy: -130.590877 where: bonds (distance) C4'-P energy: -16.502 bonds (distance) P-C4' energy: -23.434 flat angles C4'-P-C4' energy: -24.055 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -525.162908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.162908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.014957 (E_RNA) where: Base-Base interactions energy: -402.947 where: short stacking energy: -156.070 Base-Backbone interact. energy: -0.002 local terms energy: -123.066464 where: bonds (distance) C4'-P energy: -18.026 bonds (distance) P-C4' energy: -17.827 flat angles C4'-P-C4' energy: -24.833 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -42.663 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -490.099362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.099362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.842076 (E_RNA) where: Base-Base interactions energy: -363.255 where: short stacking energy: -130.337 Base-Backbone interact. energy: 0.905 local terms energy: -131.491524 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -20.780 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -17.200 tors. eta vs tors. theta energy: -41.164 Dist. restrs. and SS energy: 3.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -601.549659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.549659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.658008 (E_RNA) where: Base-Base interactions energy: -437.686 where: short stacking energy: -167.906 Base-Backbone interact. energy: -0.000 local terms energy: -163.971708 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -28.748 tors. eta vs tors. theta energy: -49.871 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: 5 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -584.052299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.052299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.580014 (E_RNA) where: Base-Base interactions energy: -421.035 where: short stacking energy: -156.912 Base-Backbone interact. energy: -0.212 local terms energy: -163.332696 where: bonds (distance) C4'-P energy: -26.794 bonds (distance) P-C4' energy: -26.886 flat angles C4'-P-C4' energy: -33.214 flat angles P-C4'-P energy: -26.493 tors. eta vs tors. theta energy: -49.946 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: 3, replica: 3 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -593.306720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.306720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.984270 (E_RNA) where: Base-Base interactions energy: -423.517 where: short stacking energy: -164.668 Base-Backbone interact. energy: -0.001 local terms energy: -170.466500 where: bonds (distance) C4'-P energy: -25.386 bonds (distance) P-C4' energy: -30.586 flat angles C4'-P-C4' energy: -34.305 flat angles P-C4'-P energy: -27.895 tors. eta vs tors. theta energy: -52.294 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: 4, replica: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -567.696465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.696465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932004 (E_RNA) where: Base-Base interactions energy: -429.121 where: short stacking energy: -165.690 Base-Backbone interact. energy: -0.002 local terms energy: -138.808970 where: bonds (distance) C4'-P energy: -18.606 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -31.531 flat angles P-C4'-P energy: -17.866 tors. eta vs tors. theta energy: -47.346 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -569.735858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.735858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.016742 (E_RNA) where: Base-Base interactions energy: -415.640 where: short stacking energy: -158.460 Base-Backbone interact. energy: -0.008 local terms energy: -156.105679 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -29.876 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.768 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.737 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -570.390678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.390678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.651282 (E_RNA) where: Base-Base interactions energy: -414.432 where: short stacking energy: -153.662 Base-Backbone interact. energy: -0.009 local terms energy: -156.209803 where: bonds (distance) C4'-P energy: -31.208 bonds (distance) P-C4' energy: -23.144 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -21.293 tors. eta vs tors. theta energy: -51.709 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: 1 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -563.946506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.946506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.990318 (E_RNA) where: Base-Base interactions energy: -402.849 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.009 local terms energy: -161.131733 where: bonds (distance) C4'-P energy: -26.770 bonds (distance) P-C4' energy: -29.908 flat angles C4'-P-C4' energy: -31.976 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -48.045 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: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -541.180710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.180710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.283989 (E_RNA) where: Base-Base interactions energy: -395.938 where: short stacking energy: -149.224 Base-Backbone interact. energy: -0.243 local terms energy: -146.551840 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -25.726 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 1.103 (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: 4 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -522.647708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.647708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.252180 (E_RNA) where: Base-Base interactions energy: -382.928 where: short stacking energy: -143.109 Base-Backbone interact. energy: -0.059 local terms energy: -140.265228 where: bonds (distance) C4'-P energy: -21.678 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -22.026 tors. eta vs tors. theta energy: -47.605 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -483.855576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.855576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.190995 (E_RNA) where: Base-Base interactions energy: -359.211 where: short stacking energy: -136.603 Base-Backbone interact. energy: -0.134 local terms energy: -126.845969 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -22.535 flat angles C4'-P-C4' energy: -27.217 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -38.356 Dist. restrs. and SS energy: 2.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -600.895461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.895461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.201088 (E_RNA) where: Base-Base interactions energy: -437.361 where: short stacking energy: -172.154 Base-Backbone interact. energy: -0.004 local terms energy: -163.835754 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -32.349 flat angles C4'-P-C4' energy: -28.569 flat angles P-C4'-P energy: -25.963 tors. eta vs tors. theta energy: -48.447 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: 5 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -591.898022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.161226 (E_RNA) where: Base-Base interactions energy: -434.621 where: short stacking energy: -168.634 Base-Backbone interact. energy: -0.000 local terms energy: -157.539364 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -26.728 flat angles C4'-P-C4' energy: -31.994 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -51.202 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: 6 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -579.986638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.986638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.424064 (E_RNA) where: Base-Base interactions energy: -424.373 where: short stacking energy: -159.514 Base-Backbone interact. energy: -0.004 local terms energy: -156.047180 where: bonds (distance) C4'-P energy: -22.406 bonds (distance) P-C4' energy: -28.054 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -24.426 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -586.478352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.478352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.168343 (E_RNA) where: Base-Base interactions energy: -425.070 where: short stacking energy: -166.334 Base-Backbone interact. energy: -0.575 local terms energy: -161.524054 where: bonds (distance) C4'-P energy: -26.427 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -34.230 flat angles P-C4'-P energy: -23.191 tors. eta vs tors. theta energy: -51.436 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: 5, replica: 8 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -571.169777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.169777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.527563 (E_RNA) where: Base-Base interactions energy: -414.004 where: short stacking energy: -160.090 Base-Backbone interact. energy: -0.004 local terms energy: -157.519771 where: bonds (distance) C4'-P energy: -28.324 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -49.472 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -557.425544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.425544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.050173 (E_RNA) where: Base-Base interactions energy: -414.021 where: short stacking energy: -158.407 Base-Backbone interact. energy: -0.018 local terms energy: -144.010285 where: bonds (distance) C4'-P energy: -15.263 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.203 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -49.410 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -532.173217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.173217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.502902 (E_RNA) where: Base-Base interactions energy: -397.566 where: short stacking energy: -155.396 Base-Backbone interact. energy: -0.003 local terms energy: -137.909152 where: bonds (distance) C4'-P energy: -24.232 bonds (distance) P-C4' energy: -27.111 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -19.119 tors. eta vs tors. theta energy: -42.119 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.975 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -552.984778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.984778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.359929 (E_RNA) where: Base-Base interactions energy: -403.150 where: short stacking energy: -152.667 Base-Backbone interact. energy: -0.575 local terms energy: -149.635611 where: bonds (distance) C4'-P energy: -21.022 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -21.752 tors. eta vs tors. theta energy: -49.463 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: 9, replica: 4 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -520.357166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.357166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.875725 (E_RNA) where: Base-Base interactions energy: -392.386 where: short stacking energy: -147.502 Base-Backbone interact. energy: -0.104 local terms energy: -128.385497 where: bonds (distance) C4'-P energy: -17.789 bonds (distance) P-C4' energy: -24.740 flat angles C4'-P-C4' energy: -25.901 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -43.349 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -474.733115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.733115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.021264 (E_RNA) where: Base-Base interactions energy: -361.754 where: short stacking energy: -129.888 Base-Backbone interact. energy: -0.095 local terms energy: -114.172241 where: bonds (distance) C4'-P energy: -10.342 bonds (distance) P-C4' energy: -20.319 flat angles C4'-P-C4' energy: -27.661 flat angles P-C4'-P energy: -17.010 tors. eta vs tors. theta energy: -38.841 Dist. restrs. and SS energy: 1.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -595.633031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.633031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.845166 (E_RNA) where: Base-Base interactions energy: -434.607 where: short stacking energy: -164.595 Base-Backbone interact. energy: -0.000 local terms energy: -161.237937 where: bonds (distance) C4'-P energy: -24.932 bonds (distance) P-C4' energy: -31.377 flat angles C4'-P-C4' energy: -31.873 flat angles P-C4'-P energy: -22.153 tors. eta vs tors. theta energy: -50.903 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -595.187201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.187201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.449364 (E_RNA) where: Base-Base interactions energy: -428.458 where: short stacking energy: -167.908 Base-Backbone interact. energy: -0.279 local terms energy: -167.357015 where: bonds (distance) C4'-P energy: -28.301 bonds (distance) P-C4' energy: -27.340 flat angles C4'-P-C4' energy: -34.859 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -51.368 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -577.228272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.228272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.620578 (E_RNA) where: Base-Base interactions energy: -421.011 where: short stacking energy: -163.799 Base-Backbone interact. energy: -0.005 local terms energy: -156.605157 where: bonds (distance) C4'-P energy: -18.141 bonds (distance) P-C4' energy: -31.069 flat angles C4'-P-C4' energy: -33.079 flat angles P-C4'-P energy: -25.350 tors. eta vs tors. theta energy: -48.966 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -579.111655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.111655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.323485 (E_RNA) where: Base-Base interactions energy: -430.417 where: short stacking energy: -167.408 Base-Backbone interact. energy: -0.743 local terms energy: -148.163786 where: bonds (distance) C4'-P energy: -22.894 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -34.555 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -49.171 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: 421 Temperature: 1.100000 Total energy: -573.602211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.602211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.643353 (E_RNA) where: Base-Base interactions energy: -425.778 where: short stacking energy: -161.412 Base-Backbone interact. energy: -0.001 local terms energy: -147.864172 where: bonds (distance) C4'-P energy: -18.204 bonds (distance) P-C4' energy: -28.694 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -48.906 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: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -553.649917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.649917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.965512 (E_RNA) where: Base-Base interactions energy: -408.217 where: short stacking energy: -156.297 Base-Backbone interact. energy: -0.007 local terms energy: -145.872970 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -24.534 flat angles C4'-P-C4' energy: -27.826 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.132 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -554.877659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.877659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.372059 (E_RNA) where: Base-Base interactions energy: -414.036 where: short stacking energy: -157.537 Base-Backbone interact. energy: -0.067 local terms energy: -141.269555 where: bonds (distance) C4'-P energy: -18.211 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -21.398 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -545.023370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.023370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.402879 (E_RNA) where: Base-Base interactions energy: -409.980 where: short stacking energy: -156.183 Base-Backbone interact. energy: -0.004 local terms energy: -135.418753 where: bonds (distance) C4'-P energy: -23.308 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -25.123 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -50.125 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -524.248849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.248849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.643828 (E_RNA) where: Base-Base interactions energy: -401.559 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.060 local terms energy: -123.024809 where: bonds (distance) C4'-P energy: -22.926 bonds (distance) P-C4' energy: -10.544 flat angles C4'-P-C4' energy: -27.599 flat angles P-C4'-P energy: -18.674 tors. eta vs tors. theta energy: -43.281 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: 10 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -471.854654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.854654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.404641 (E_RNA) where: Base-Base interactions energy: -347.864 where: short stacking energy: -121.671 Base-Backbone interact. energy: -0.340 local terms energy: -125.201262 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -17.702 flat angles C4'-P-C4' energy: -26.395 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: -41.142 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -600.801402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.801402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.943410 (E_RNA) where: Base-Base interactions energy: -436.998 where: short stacking energy: -173.189 Base-Backbone interact. energy: -0.002 local terms energy: -163.943111 where: bonds (distance) C4'-P energy: -28.881 bonds (distance) P-C4' energy: -26.649 flat angles C4'-P-C4' energy: -31.152 flat angles P-C4'-P energy: -25.302 tors. eta vs tors. theta energy: -51.958 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: 5 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -610.213338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.213338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.250215 (E_RNA) where: Base-Base interactions energy: -439.108 where: short stacking energy: -165.871 Base-Backbone interact. energy: -0.000 local terms energy: -171.141786 where: bonds (distance) C4'-P energy: -31.111 bonds (distance) P-C4' energy: -27.013 flat angles C4'-P-C4' energy: -36.436 flat angles P-C4'-P energy: -23.843 tors. eta vs tors. theta energy: -52.738 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: 6 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -585.837582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.837582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.124531 (E_RNA) where: Base-Base interactions energy: -420.854 where: short stacking energy: -159.957 Base-Backbone interact. energy: -0.001 local terms energy: -165.270233 where: bonds (distance) C4'-P energy: -34.505 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -31.717 flat angles P-C4'-P energy: -25.588 tors. eta vs tors. theta energy: -47.631 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: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -577.990893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.990893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.171736 (E_RNA) where: Base-Base interactions energy: -420.749 where: short stacking energy: -160.104 Base-Backbone interact. energy: -0.610 local terms energy: -156.812833 where: bonds (distance) C4'-P energy: -24.540 bonds (distance) P-C4' energy: -27.852 flat angles C4'-P-C4' energy: -30.523 flat angles P-C4'-P energy: -24.163 tors. eta vs tors. theta energy: -49.735 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: 8 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -570.303499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.303499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.570757 (E_RNA) where: Base-Base interactions energy: -417.608 where: short stacking energy: -161.486 Base-Backbone interact. energy: -0.239 local terms energy: -152.723047 where: bonds (distance) C4'-P energy: -26.378 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -30.732 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -50.847 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -558.282655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.282655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.834299 (E_RNA) where: Base-Base interactions energy: -411.256 where: short stacking energy: -154.736 Base-Backbone interact. energy: -0.002 local terms energy: -148.095977 where: bonds (distance) C4'-P energy: -23.628 bonds (distance) P-C4' energy: -26.730 flat angles C4'-P-C4' energy: -29.432 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -44.771 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.519 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -564.259796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.259796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.681131 (E_RNA) where: Base-Base interactions energy: -408.763 where: short stacking energy: -156.797 Base-Backbone interact. energy: -0.240 local terms energy: -155.678272 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -28.920 flat angles C4'-P-C4' energy: -30.189 flat angles P-C4'-P energy: -21.897 tors. eta vs tors. theta energy: -51.737 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: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -539.749586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.749586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.683185 (E_RNA) where: Base-Base interactions energy: -394.241 where: short stacking energy: -156.745 Base-Backbone interact. energy: -0.002 local terms energy: -146.440022 where: bonds (distance) C4'-P energy: -22.080 bonds (distance) P-C4' energy: -31.425 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -10.825 tors. eta vs tors. theta energy: -49.968 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -529.423111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.423111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.716725 (E_RNA) where: Base-Base interactions energy: -395.749 where: short stacking energy: -151.107 Base-Backbone interact. energy: -0.004 local terms energy: -134.828523 where: bonds (distance) C4'-P energy: -21.366 bonds (distance) P-C4' energy: -15.164 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -47.307 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.865 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -484.853296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.853296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.398939 (E_RNA) where: Base-Base interactions energy: -370.962 where: short stacking energy: -136.164 Base-Backbone interact. energy: -0.684 local terms energy: -114.255297 where: bonds (distance) C4'-P energy: -21.031 bonds (distance) P-C4' energy: -16.906 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -12.634 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 0.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.502 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -605.938264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.938264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.265852 (E_RNA) where: Base-Base interactions energy: -431.481 where: short stacking energy: -172.370 Base-Backbone interact. energy: -0.167 local terms energy: -174.618355 where: bonds (distance) C4'-P energy: -30.643 bonds (distance) P-C4' energy: -31.189 flat angles C4'-P-C4' energy: -34.110 flat angles P-C4'-P energy: -27.182 tors. eta vs tors. theta energy: -51.495 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -588.887724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.887724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.398122 (E_RNA) where: Base-Base interactions energy: -425.112 where: short stacking energy: -163.996 Base-Backbone interact. energy: -0.003 local terms energy: -164.283644 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -29.905 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -48.276 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: 3, replica: 6 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -585.398522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.398522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.968011 (E_RNA) where: Base-Base interactions energy: -431.334 where: short stacking energy: -171.702 Base-Backbone interact. energy: -0.156 local terms energy: -154.477246 where: bonds (distance) C4'-P energy: -28.951 bonds (distance) P-C4' energy: -24.142 flat angles C4'-P-C4' energy: -31.628 flat angles P-C4'-P energy: -21.210 tors. eta vs tors. theta energy: -48.546 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: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -576.859568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.859568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.088475 (E_RNA) where: Base-Base interactions energy: -427.346 where: short stacking energy: -173.333 Base-Backbone interact. energy: 0.201 local terms energy: -149.943924 where: bonds (distance) C4'-P energy: -24.801 bonds (distance) P-C4' energy: -23.905 flat angles C4'-P-C4' energy: -29.135 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -49.042 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: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -572.421855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.421855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.960810 (E_RNA) where: Base-Base interactions energy: -415.972 where: short stacking energy: -155.907 Base-Backbone interact. energy: -0.124 local terms energy: -156.864124 where: bonds (distance) C4'-P energy: -23.229 bonds (distance) P-C4' energy: -29.322 flat angles C4'-P-C4' energy: -31.214 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -47.031 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: 1 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -556.978792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.978792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.487852 (E_RNA) where: Base-Base interactions energy: -409.011 where: short stacking energy: -155.488 Base-Backbone interact. energy: -0.001 local terms energy: -148.476635 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -20.775 flat angles C4'-P-C4' energy: -30.368 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -47.999 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -561.401455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.401455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.650561 (E_RNA) where: Base-Base interactions energy: -414.170 where: short stacking energy: -160.316 Base-Backbone interact. energy: -0.003 local terms energy: -148.018401 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -29.966 flat angles P-C4'-P energy: -19.636 tors. eta vs tors. theta energy: -49.138 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.540 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -540.661865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.661865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.065104 (E_RNA) where: Base-Base interactions energy: -407.041 where: short stacking energy: -150.445 Base-Backbone interact. energy: -0.190 local terms energy: -133.853639 where: bonds (distance) C4'-P energy: -14.271 bonds (distance) P-C4' energy: -23.835 flat angles C4'-P-C4' energy: -32.712 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -46.817 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.019 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -541.415623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.415623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.792942 (E_RNA) where: Base-Base interactions energy: -403.046 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.123 local terms energy: -140.120374 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -18.760 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.496 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -485.127193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.127193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.023212 (E_RNA) where: Base-Base interactions energy: -361.674 where: short stacking energy: -130.800 Base-Backbone interact. energy: -0.660 local terms energy: -124.689856 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -21.606 flat angles C4'-P-C4' energy: -26.311 flat angles P-C4'-P energy: -18.642 tors. eta vs tors. theta energy: -37.465 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -595.247965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.247965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.464701 (E_RNA) where: Base-Base interactions energy: -426.463 where: short stacking energy: -162.614 Base-Backbone interact. energy: -0.000 local terms energy: -169.001788 where: bonds (distance) C4'-P energy: -27.121 bonds (distance) P-C4' energy: -33.803 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -26.455 tors. eta vs tors. theta energy: -49.704 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -589.178063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.178063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.417340 (E_RNA) where: Base-Base interactions energy: -434.600 where: short stacking energy: -167.362 Base-Backbone interact. energy: -0.042 local terms energy: -154.775473 where: bonds (distance) C4'-P energy: -26.710 bonds (distance) P-C4' energy: -27.593 flat angles C4'-P-C4' energy: -28.178 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -49.934 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -583.265181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.265181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.526187 (E_RNA) where: Base-Base interactions energy: -424.403 where: short stacking energy: -165.067 Base-Backbone interact. energy: -0.001 local terms energy: -159.122764 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -25.913 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -23.014 tors. eta vs tors. theta energy: -49.053 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: 6 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -579.526604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.526604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.097437 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -168.585 Base-Backbone interact. energy: -0.012 local terms energy: -146.854082 where: bonds (distance) C4'-P energy: -23.313 bonds (distance) P-C4' energy: -16.945 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -563.013309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.013309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.282012 (E_RNA) where: Base-Base interactions energy: -409.603 where: short stacking energy: -155.031 Base-Backbone interact. energy: -0.006 local terms energy: -153.672622 where: bonds (distance) C4'-P energy: -23.271 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -28.398 flat angles P-C4'-P energy: -23.346 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: 6, replica: 8 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -549.561997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.561997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.876708 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -155.189 Base-Backbone interact. energy: -0.240 local terms energy: -150.617758 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -23.172 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -18.300 tors. eta vs tors. theta energy: -46.519 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.212 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -559.339380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.339380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.426445 (E_RNA) where: Base-Base interactions energy: -407.271 where: short stacking energy: -154.273 Base-Backbone interact. energy: -0.028 local terms energy: -152.127573 where: bonds (distance) C4'-P energy: -22.091 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -29.702 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -537.889114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.889114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.688221 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -149.809 Base-Backbone interact. energy: -0.001 local terms energy: -132.519144 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -19.053 flat angles C4'-P-C4' energy: -21.927 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -46.571 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -543.157213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.157213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.656753 (E_RNA) where: Base-Base interactions energy: -407.498 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.001 local terms energy: -136.312926 where: bonds (distance) C4'-P energy: -15.632 bonds (distance) P-C4' energy: -16.178 flat angles C4'-P-C4' energy: -34.626 flat angles P-C4'-P energy: -21.082 tors. eta vs tors. theta energy: -48.795 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -494.825298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.825298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.684435 (E_RNA) where: Base-Base interactions energy: -372.358 where: short stacking energy: -135.925 Base-Backbone interact. energy: -0.041 local terms energy: -125.565509 where: bonds (distance) C4'-P energy: -28.440 bonds (distance) P-C4' energy: -21.282 flat angles C4'-P-C4' energy: -22.456 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 2.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -601.354127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.354127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.574620 (E_RNA) where: Base-Base interactions energy: -440.099 where: short stacking energy: -172.033 Base-Backbone interact. energy: -0.011 local terms energy: -161.464619 where: bonds (distance) C4'-P energy: -22.529 bonds (distance) P-C4' energy: -26.874 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -28.757 tors. eta vs tors. theta energy: -52.071 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: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -584.694115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.694115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.207712 (E_RNA) where: Base-Base interactions energy: -422.298 where: short stacking energy: -165.743 Base-Backbone interact. energy: -0.401 local terms energy: -163.178752 where: bonds (distance) C4'-P energy: -29.372 bonds (distance) P-C4' energy: -28.441 flat angles C4'-P-C4' energy: -32.047 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -49.359 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.671 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -582.860376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.860376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.117933 (E_RNA) where: Base-Base interactions energy: -428.311 where: short stacking energy: -165.039 Base-Backbone interact. energy: -0.012 local terms energy: -154.795200 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -21.782 flat angles C4'-P-C4' energy: -32.937 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -48.639 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: 1 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -586.801282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.801282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.391241 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -163.926 Base-Backbone interact. energy: -0.000 local terms energy: -160.448224 where: bonds (distance) C4'-P energy: -30.821 bonds (distance) P-C4' energy: -26.014 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -23.691 tors. eta vs tors. theta energy: -49.781 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: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -577.979809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.979809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.061339 (E_RNA) where: Base-Base interactions energy: -418.783 where: short stacking energy: -160.393 Base-Backbone interact. energy: -0.041 local terms energy: -159.237096 where: bonds (distance) C4'-P energy: -23.540 bonds (distance) P-C4' energy: -31.431 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -51.143 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: 4 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -569.014949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.014949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.243017 (E_RNA) where: Base-Base interactions energy: -422.466 where: short stacking energy: -157.051 Base-Backbone interact. energy: -0.062 local terms energy: -147.411804 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -22.686 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -49.444 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -542.424907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.424907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.444778 (E_RNA) where: Base-Base interactions energy: -405.590 where: short stacking energy: -155.630 Base-Backbone interact. energy: -0.037 local terms energy: -138.043356 where: bonds (distance) C4'-P energy: -21.394 bonds (distance) P-C4' energy: -28.877 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -13.779 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.225 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -558.879246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.879246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.719775 (E_RNA) where: Base-Base interactions energy: -412.871 where: short stacking energy: -160.011 Base-Backbone interact. energy: -0.631 local terms energy: -146.217102 where: bonds (distance) C4'-P energy: -14.712 bonds (distance) P-C4' energy: -32.017 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -19.107 tors. eta vs tors. theta energy: -51.332 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -541.444159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.444159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.776953 (E_RNA) where: Base-Base interactions energy: -394.798 where: short stacking energy: -151.404 Base-Backbone interact. energy: -0.458 local terms energy: -146.521527 where: bonds (distance) C4'-P energy: -27.844 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -24.926 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -46.795 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -510.672430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.672430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.867448 (E_RNA) where: Base-Base interactions energy: -380.816 where: short stacking energy: -134.840 Base-Backbone interact. energy: -0.044 local terms energy: -131.007140 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -24.650 flat angles C4'-P-C4' energy: -25.776 flat angles P-C4'-P energy: -21.152 tors. eta vs tors. theta energy: -38.208 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -593.436946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.436946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.687537 (E_RNA) where: Base-Base interactions energy: -433.334 where: short stacking energy: -165.485 Base-Backbone interact. energy: -0.001 local terms energy: -160.352857 where: bonds (distance) C4'-P energy: -27.223 bonds (distance) P-C4' energy: -32.164 flat angles C4'-P-C4' energy: -27.634 flat angles P-C4'-P energy: -24.190 tors. eta vs tors. theta energy: -49.143 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -588.400093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.400093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.847475 (E_RNA) where: Base-Base interactions energy: -427.711 where: short stacking energy: -167.707 Base-Backbone interact. energy: -0.287 local terms energy: -160.849722 where: bonds (distance) C4'-P energy: -25.267 bonds (distance) P-C4' energy: -32.250 flat angles C4'-P-C4' energy: -32.419 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -51.082 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -579.758385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.758385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.038157 (E_RNA) where: Base-Base interactions energy: -422.451 where: short stacking energy: -168.567 Base-Backbone interact. energy: -0.576 local terms energy: -157.010851 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -26.030 flat angles C4'-P-C4' energy: -32.065 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -49.280 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -572.909503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.909503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.397463 (E_RNA) where: Base-Base interactions energy: -413.780 where: short stacking energy: -159.164 Base-Backbone interact. energy: -0.006 local terms energy: -159.611126 where: bonds (distance) C4'-P energy: -22.226 bonds (distance) P-C4' energy: -29.849 flat angles C4'-P-C4' energy: -33.345 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -49.084 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -571.504308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.504308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.037168 (E_RNA) where: Base-Base interactions energy: -419.901 where: short stacking energy: -161.902 Base-Backbone interact. energy: -0.005 local terms energy: -152.131223 where: bonds (distance) C4'-P energy: -23.083 bonds (distance) P-C4' energy: -20.344 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -23.944 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -556.328155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.328155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.793271 (E_RNA) where: Base-Base interactions energy: -406.281 where: short stacking energy: -160.570 Base-Backbone interact. energy: -0.186 local terms energy: -150.325943 where: bonds (distance) C4'-P energy: -22.612 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -20.889 tors. eta vs tors. theta energy: -50.303 Dist. restrs. and SS energy: 0.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -564.978299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.978299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.272420 (E_RNA) where: Base-Base interactions energy: -405.148 where: short stacking energy: -151.708 Base-Backbone interact. energy: -0.157 local terms energy: -160.459040 where: bonds (distance) C4'-P energy: -24.118 bonds (distance) P-C4' energy: -27.954 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -49.646 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.492 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -527.409540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.409540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.314081 (E_RNA) where: Base-Base interactions energy: -398.387 where: short stacking energy: -142.353 Base-Backbone interact. energy: -0.028 local terms energy: -131.640565 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -21.812 flat angles C4'-P-C4' energy: -20.184 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -44.258 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.742 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -499.355618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.355618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.334185 (E_RNA) where: Base-Base interactions energy: -366.684 where: short stacking energy: -131.595 Base-Backbone interact. energy: -0.032 local terms energy: -134.618153 where: bonds (distance) C4'-P energy: -25.916 bonds (distance) P-C4' energy: -17.562 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 1.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -535.444817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.444817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.397507 (E_RNA) where: Base-Base interactions energy: -396.048 where: short stacking energy: -154.924 Base-Backbone interact. energy: -0.002 local terms energy: -140.410116 where: bonds (distance) C4'-P energy: -24.168 bonds (distance) P-C4' energy: -19.814 flat angles C4'-P-C4' energy: -25.533 flat angles P-C4'-P energy: -21.354 tors. eta vs tors. theta energy: -49.541 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -591.547500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.547500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.780425 (E_RNA) where: Base-Base interactions energy: -434.503 where: short stacking energy: -163.782 Base-Backbone interact. energy: -0.168 local terms energy: -157.110016 where: bonds (distance) C4'-P energy: -25.600 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -28.593 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -51.639 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: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -589.887847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.887847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.603725 (E_RNA) where: Base-Base interactions energy: -427.375 where: short stacking energy: -168.281 Base-Backbone interact. energy: -0.216 local terms energy: -163.012276 where: bonds (distance) C4'-P energy: -29.605 bonds (distance) P-C4' energy: -28.013 flat angles C4'-P-C4' energy: -32.948 flat angles P-C4'-P energy: -23.541 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -590.131783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.131783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.739093 (E_RNA) where: Base-Base interactions energy: -423.030 where: short stacking energy: -162.310 Base-Backbone interact. energy: -0.001 local terms energy: -167.708433 where: bonds (distance) C4'-P energy: -28.052 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -27.499 tors. eta vs tors. theta energy: -48.581 Dist. restrs. and SS energy: 0.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -577.818114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.818114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.409194 (E_RNA) where: Base-Base interactions energy: -420.473 where: short stacking energy: -162.578 Base-Backbone interact. energy: -0.001 local terms energy: -157.935015 where: bonds (distance) C4'-P energy: -25.664 bonds (distance) P-C4' energy: -26.912 flat angles C4'-P-C4' energy: -32.876 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -573.818378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.818378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.194424 (E_RNA) where: Base-Base interactions energy: -418.613 where: short stacking energy: -160.795 Base-Backbone interact. energy: -0.003 local terms energy: -155.578376 where: bonds (distance) C4'-P energy: -23.799 bonds (distance) P-C4' energy: -27.445 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -22.308 tors. eta vs tors. theta energy: -50.823 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -571.057126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.057126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.419133 (E_RNA) where: Base-Base interactions energy: -422.590 where: short stacking energy: -164.321 Base-Backbone interact. energy: -0.009 local terms energy: -148.820288 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -21.339 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -24.527 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -564.105803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.105803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.353570 (E_RNA) where: Base-Base interactions energy: -413.588 where: short stacking energy: -158.955 Base-Backbone interact. energy: -0.004 local terms energy: -153.931843 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -24.786 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -26.337 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.170 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -537.816628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.816628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.386314 (E_RNA) where: Base-Base interactions energy: -405.920 where: short stacking energy: -155.866 Base-Backbone interact. energy: -0.582 local terms energy: -134.593463 where: bonds (distance) C4'-P energy: -14.780 bonds (distance) P-C4' energy: -23.036 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -20.238 tors. eta vs tors. theta energy: -45.864 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.709 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -492.809233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.809233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.456708 (E_RNA) where: Base-Base interactions energy: -360.023 where: short stacking energy: -134.476 Base-Backbone interact. energy: -0.336 local terms energy: -136.098123 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -25.885 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -20.784 tors. eta vs tors. theta energy: -40.797 Dist. restrs. and SS energy: 3.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -523.770245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.770245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.425205 (E_RNA) where: Base-Base interactions energy: -387.097 where: short stacking energy: -147.352 Base-Backbone interact. energy: -0.050 local terms energy: -137.278097 where: bonds (distance) C4'-P energy: -26.163 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -25.614 flat angles P-C4'-P energy: -21.891 tors. eta vs tors. theta energy: -46.953 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: 1, replica: 1 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -606.882746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.882746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.500525 (E_RNA) where: Base-Base interactions energy: -434.213 where: short stacking energy: -169.208 Base-Backbone interact. energy: -0.006 local terms energy: -173.281747 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -31.745 flat angles C4'-P-C4' energy: -36.240 flat angles P-C4'-P energy: -24.402 tors. eta vs tors. theta energy: -50.820 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -580.335396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.335396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.408204 (E_RNA) where: Base-Base interactions energy: -423.749 where: short stacking energy: -162.710 Base-Backbone interact. energy: -0.123 local terms energy: -156.535731 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -33.156 flat angles P-C4'-P energy: -24.009 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -586.704439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.704439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.297066 (E_RNA) where: Base-Base interactions energy: -431.216 where: short stacking energy: -168.514 Base-Backbone interact. energy: -0.041 local terms energy: -156.039421 where: bonds (distance) C4'-P energy: -26.658 bonds (distance) P-C4' energy: -23.688 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.296 tors. eta vs tors. theta energy: -48.880 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: 5 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -573.148333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.148333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.438362 (E_RNA) where: Base-Base interactions energy: -424.241 where: short stacking energy: -163.557 Base-Backbone interact. energy: -0.000 local terms energy: -149.197029 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -19.304 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -22.811 tors. eta vs tors. theta energy: -49.597 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: 3 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -568.031795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.031795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.221200 (E_RNA) where: Base-Base interactions energy: -424.757 where: short stacking energy: -164.144 Base-Backbone interact. energy: -0.003 local terms energy: -143.460720 where: bonds (distance) C4'-P energy: -24.609 bonds (distance) P-C4' energy: -24.789 flat angles C4'-P-C4' energy: -26.872 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -575.009328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.009328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.298333 (E_RNA) where: Base-Base interactions energy: -423.939 where: short stacking energy: -159.400 Base-Backbone interact. energy: -0.009 local terms energy: -151.350356 where: bonds (distance) C4'-P energy: -24.190 bonds (distance) P-C4' energy: -26.720 flat angles C4'-P-C4' energy: -30.487 flat angles P-C4'-P energy: -22.771 tors. eta vs tors. theta energy: -47.182 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: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -546.191883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.191883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.356991 (E_RNA) where: Base-Base interactions energy: -412.215 where: short stacking energy: -153.950 Base-Backbone interact. energy: -0.132 local terms energy: -134.009276 where: bonds (distance) C4'-P energy: -13.383 bonds (distance) P-C4' energy: -23.241 flat angles C4'-P-C4' energy: -30.699 flat angles P-C4'-P energy: -18.628 tors. eta vs tors. theta energy: -48.059 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -555.081899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.081899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.798445 (E_RNA) where: Base-Base interactions energy: -404.153 where: short stacking energy: -153.517 Base-Backbone interact. energy: -0.239 local terms energy: -151.406442 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -24.213 flat angles C4'-P-C4' energy: -27.635 flat angles P-C4'-P energy: -20.544 tors. eta vs tors. theta energy: -49.141 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: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -536.297583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.297583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.538989 (E_RNA) where: Base-Base interactions energy: -393.987 where: short stacking energy: -145.668 Base-Backbone interact. energy: -0.003 local terms energy: -142.549859 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -18.500 tors. eta vs tors. theta energy: -48.484 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: 10, replica: 10 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -479.493484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.493484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.484259 (E_RNA) where: Base-Base interactions energy: -359.052 where: short stacking energy: -135.822 Base-Backbone interact. energy: -0.177 local terms energy: -122.254836 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -5.966 tors. eta vs tors. theta energy: -43.024 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -608.704593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.704593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.936384 (E_RNA) where: Base-Base interactions energy: -441.881 where: short stacking energy: -171.236 Base-Backbone interact. energy: -0.001 local terms energy: -167.053894 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -33.046 flat angles C4'-P-C4' energy: -28.854 flat angles P-C4'-P energy: -24.065 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -591.849433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.849433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.004616 (E_RNA) where: Base-Base interactions energy: -434.756 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.001 local terms energy: -157.247382 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -28.835 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -50.245 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -585.345079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.345079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.672697 (E_RNA) where: Base-Base interactions energy: -426.106 where: short stacking energy: -167.470 Base-Backbone interact. energy: -0.000 local terms energy: -159.565845 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -33.434 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -19.239 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -585.705064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.705064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.925825 (E_RNA) where: Base-Base interactions energy: -422.342 where: short stacking energy: -158.382 Base-Backbone interact. energy: -0.395 local terms energy: -163.189160 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -24.995 flat angles C4'-P-C4' energy: -31.121 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -51.065 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: 5 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -573.119936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.119936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.505860 (E_RNA) where: Base-Base interactions energy: -417.138 where: short stacking energy: -160.864 Base-Backbone interact. energy: -0.043 local terms energy: -156.325307 where: bonds (distance) C4'-P energy: -23.857 bonds (distance) P-C4' energy: -28.201 flat angles C4'-P-C4' energy: -31.102 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -50.175 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -574.823031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.823031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.199013 (E_RNA) where: Base-Base interactions energy: -413.707 where: short stacking energy: -156.505 Base-Backbone interact. energy: -0.000 local terms energy: -161.491580 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -27.643 flat angles C4'-P-C4' energy: -33.201 flat angles P-C4'-P energy: -23.206 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -549.398537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.398537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.378337 (E_RNA) where: Base-Base interactions energy: -409.445 where: short stacking energy: -159.477 Base-Backbone interact. energy: -0.003 local terms energy: -140.930891 where: bonds (distance) C4'-P energy: -22.702 bonds (distance) P-C4' energy: -22.853 flat angles C4'-P-C4' energy: -27.167 flat angles P-C4'-P energy: -19.836 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -551.430252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.430252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.786749 (E_RNA) where: Base-Base interactions energy: -419.996 where: short stacking energy: -163.671 Base-Backbone interact. energy: -0.242 local terms energy: -131.549632 where: bonds (distance) C4'-P energy: -21.684 bonds (distance) P-C4' energy: -20.685 flat angles C4'-P-C4' energy: -21.777 flat angles P-C4'-P energy: -19.258 tors. eta vs tors. theta energy: -48.146 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: 2 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -528.778394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.778394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.267186 (E_RNA) where: Base-Base interactions energy: -395.764 where: short stacking energy: -153.046 Base-Backbone interact. energy: -0.094 local terms energy: -134.673738 where: bonds (distance) C4'-P energy: -12.575 bonds (distance) P-C4' energy: -23.960 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -17.288 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.265 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -485.702468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.702468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.565146 (E_RNA) where: Base-Base interactions energy: -361.927 where: short stacking energy: -128.713 Base-Backbone interact. energy: -0.453 local terms energy: -124.184453 where: bonds (distance) C4'-P energy: -31.665 bonds (distance) P-C4' energy: -17.973 flat angles C4'-P-C4' energy: -22.360 flat angles P-C4'-P energy: -10.513 tors. eta vs tors. theta energy: -41.674 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -596.114285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.114285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.160681 (E_RNA) where: Base-Base interactions energy: -440.410 where: short stacking energy: -169.312 Base-Backbone interact. energy: -0.044 local terms energy: -155.706794 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -26.872 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -50.243 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: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -598.753060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.753060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.011135 (E_RNA) where: Base-Base interactions energy: -426.177 where: short stacking energy: -164.547 Base-Backbone interact. energy: -0.283 local terms energy: -172.551119 where: bonds (distance) C4'-P energy: -32.144 bonds (distance) P-C4' energy: -32.192 flat angles C4'-P-C4' energy: -32.719 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -51.572 Dist. restrs. and SS energy: 0.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -590.571821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.571821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.900424 (E_RNA) where: Base-Base interactions energy: -423.153 where: short stacking energy: -164.855 Base-Backbone interact. energy: -0.006 local terms energy: -167.741572 where: bonds (distance) C4'-P energy: -27.176 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -35.531 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -51.238 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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -575.766999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.766999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.855513 (E_RNA) where: Base-Base interactions energy: -419.268 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.005 local terms energy: -156.582721 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -25.032 flat angles C4'-P-C4' energy: -30.779 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -47.638 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -573.686419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.686419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.097319 (E_RNA) where: Base-Base interactions energy: -426.943 where: short stacking energy: -162.468 Base-Backbone interact. energy: -0.124 local terms energy: -147.030393 where: bonds (distance) C4'-P energy: -25.190 bonds (distance) P-C4' energy: -20.326 flat angles C4'-P-C4' energy: -28.931 flat angles P-C4'-P energy: -22.242 tors. eta vs tors. theta energy: -50.342 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -561.777838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.777838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.554547 (E_RNA) where: Base-Base interactions energy: -408.795 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.002 local terms energy: -153.758108 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -30.270 flat angles C4'-P-C4' energy: -27.614 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -47.930 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -566.206145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.206145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.617004 (E_RNA) where: Base-Base interactions energy: -411.219 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.041 local terms energy: -155.357187 where: bonds (distance) C4'-P energy: -22.634 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.387 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -558.728300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.728300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.294402 (E_RNA) where: Base-Base interactions energy: -418.019 where: short stacking energy: -158.708 Base-Backbone interact. energy: -0.133 local terms energy: -141.142973 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -21.283 flat angles C4'-P-C4' energy: -22.650 flat angles P-C4'-P energy: -26.854 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -540.215496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.215496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.208605 (E_RNA) where: Base-Base interactions energy: -397.629 where: short stacking energy: -153.903 Base-Backbone interact. energy: -0.213 local terms energy: -143.366703 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -25.007 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -479.522229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.522229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.977876 (E_RNA) where: Base-Base interactions energy: -356.876 where: short stacking energy: -124.126 Base-Backbone interact. energy: -0.016 local terms energy: -124.086419 where: bonds (distance) C4'-P energy: -28.399 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -17.244 flat angles P-C4'-P energy: -17.273 tors. eta vs tors. theta energy: -38.365 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -595.858325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.858325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.189219 (E_RNA) where: Base-Base interactions energy: -432.669 where: short stacking energy: -166.859 Base-Backbone interact. energy: -0.012 local terms energy: -163.509045 where: bonds (distance) C4'-P energy: -29.260 bonds (distance) P-C4' energy: -29.211 flat angles C4'-P-C4' energy: -31.325 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -51.170 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -595.963302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.963302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.511552 (E_RNA) where: Base-Base interactions energy: -424.856 where: short stacking energy: -164.285 Base-Backbone interact. energy: -0.000 local terms energy: -171.654976 where: bonds (distance) C4'-P energy: -26.815 bonds (distance) P-C4' energy: -31.820 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -27.184 tors. eta vs tors. theta energy: -50.076 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -568.321163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.321163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413343 (E_RNA) where: Base-Base interactions energy: -421.144 where: short stacking energy: -162.231 Base-Backbone interact. energy: -0.289 local terms energy: -147.794661 where: bonds (distance) C4'-P energy: -18.943 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -35.118 flat angles P-C4'-P energy: -19.630 tors. eta vs tors. theta energy: -47.562 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.814 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -579.970795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.970795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.208283 (E_RNA) where: Base-Base interactions energy: -426.788 where: short stacking energy: -160.279 Base-Backbone interact. energy: -0.001 local terms energy: -153.419100 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -25.674 flat angles C4'-P-C4' energy: -30.198 flat angles P-C4'-P energy: -19.447 tors. eta vs tors. theta energy: -49.089 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: 5 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -566.180631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.180631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.384049 (E_RNA) where: Base-Base interactions energy: -412.525 where: short stacking energy: -157.993 Base-Backbone interact. energy: -0.002 local terms energy: -153.857116 where: bonds (distance) C4'-P energy: -24.876 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -31.376 flat angles P-C4'-P energy: -20.821 tors. eta vs tors. theta energy: -49.836 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: 7 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -560.202235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.202235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.149057 (E_RNA) where: Base-Base interactions energy: -414.356 where: short stacking energy: -160.766 Base-Backbone interact. energy: -0.002 local terms energy: -146.932540 where: bonds (distance) C4'-P energy: -21.941 bonds (distance) P-C4' energy: -21.160 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -25.177 tors. eta vs tors. theta energy: -48.833 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -555.063494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.063494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.622591 (E_RNA) where: Base-Base interactions energy: -420.176 where: short stacking energy: -164.118 Base-Backbone interact. energy: -0.003 local terms energy: -136.401197 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -25.554 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -47.532 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.958 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -554.759874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.759874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.129274 (E_RNA) where: Base-Base interactions energy: -410.623 where: short stacking energy: -155.643 Base-Backbone interact. energy: -0.248 local terms energy: -144.388016 where: bonds (distance) C4'-P energy: -29.559 bonds (distance) P-C4' energy: -24.034 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -42.898 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.130 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -557.038672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.038672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.934120 (E_RNA) where: Base-Base interactions energy: -417.739 where: short stacking energy: -161.333 Base-Backbone interact. energy: -0.005 local terms energy: -140.190105 where: bonds (distance) C4'-P energy: -15.751 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -21.743 tors. eta vs tors. theta energy: -50.295 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -479.469538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.469538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.525780 (E_RNA) where: Base-Base interactions energy: -360.368 where: short stacking energy: -127.763 Base-Backbone interact. energy: 0.056 local terms energy: -121.213619 where: bonds (distance) C4'-P energy: -25.847 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -27.070 flat angles P-C4'-P energy: -12.150 tors. eta vs tors. theta energy: -34.538 Dist. restrs. and SS energy: 2.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -605.237345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.237345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.756712 (E_RNA) where: Base-Base interactions energy: -431.488 where: short stacking energy: -168.142 Base-Backbone interact. energy: -0.289 local terms energy: -173.979512 where: bonds (distance) C4'-P energy: -33.225 bonds (distance) P-C4' energy: -31.100 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -23.536 tors. eta vs tors. theta energy: -51.873 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -596.905303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.905303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.079069 (E_RNA) where: Base-Base interactions energy: -432.907 where: short stacking energy: -169.475 Base-Backbone interact. energy: -0.157 local terms energy: -164.014500 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -29.309 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -52.483 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -588.621932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.621932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.259471 (E_RNA) where: Base-Base interactions energy: -429.073 where: short stacking energy: -164.666 Base-Backbone interact. energy: -0.004 local terms energy: -160.182539 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -50.988 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -578.780622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.780622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.094590 (E_RNA) where: Base-Base interactions energy: -423.853 where: short stacking energy: -161.372 Base-Backbone interact. energy: -0.307 local terms energy: -156.890100 where: bonds (distance) C4'-P energy: -24.271 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -50.087 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.956 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -578.798084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.798084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.165564 (E_RNA) where: Base-Base interactions energy: -417.839 where: short stacking energy: -160.537 Base-Backbone interact. energy: -0.001 local terms energy: -161.325234 where: bonds (distance) C4'-P energy: -24.684 bonds (distance) P-C4' energy: -30.177 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -49.717 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: 5 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -572.528384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.528384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.617962 (E_RNA) where: Base-Base interactions energy: -418.415 where: short stacking energy: -160.851 Base-Backbone interact. energy: -0.001 local terms energy: -154.202391 where: bonds (distance) C4'-P energy: -27.289 bonds (distance) P-C4' energy: -22.761 flat angles C4'-P-C4' energy: -31.826 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: -50.791 Dist. restrs. and SS energy: 0.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -560.001819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.001819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.821653 (E_RNA) where: Base-Base interactions energy: -412.895 where: short stacking energy: -159.423 Base-Backbone interact. energy: -0.002 local terms energy: -147.923816 where: bonds (distance) C4'-P energy: -19.760 bonds (distance) P-C4' energy: -25.101 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -21.291 tors. eta vs tors. theta energy: -48.566 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: 8, replica: 6 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -549.781132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.781132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.160310 (E_RNA) where: Base-Base interactions energy: -414.280 where: short stacking energy: -158.662 Base-Backbone interact. energy: -0.005 local terms energy: -135.970485 where: bonds (distance) C4'-P energy: -18.636 bonds (distance) P-C4' energy: -20.230 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -48.487 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -545.586533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.586533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.325712 (E_RNA) where: Base-Base interactions energy: -400.319 where: short stacking energy: -159.822 Base-Backbone interact. energy: -0.010 local terms energy: -145.996491 where: bonds (distance) C4'-P energy: -27.242 bonds (distance) P-C4' energy: -16.625 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -20.120 tors. eta vs tors. theta energy: -48.307 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -465.465379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.465379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.667886 (E_RNA) where: Base-Base interactions energy: -341.565 where: short stacking energy: -118.273 Base-Backbone interact. energy: 0.687 local terms energy: -125.789695 where: bonds (distance) C4'-P energy: -17.159 bonds (distance) P-C4' energy: -28.357 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -16.514 tors. eta vs tors. theta energy: -36.537 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -597.237843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.237843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.488655 (E_RNA) where: Base-Base interactions energy: -429.169 where: short stacking energy: -162.670 Base-Backbone interact. energy: -0.001 local terms energy: -168.318703 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -35.825 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -50.764 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: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -600.462818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.462818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.934700 (E_RNA) where: Base-Base interactions energy: -430.670 where: short stacking energy: -169.433 Base-Backbone interact. energy: -0.001 local terms energy: -170.264197 where: bonds (distance) C4'-P energy: -31.421 bonds (distance) P-C4' energy: -24.575 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -51.674 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: 4 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -583.812661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.812661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.100866 (E_RNA) where: Base-Base interactions energy: -426.410 where: short stacking energy: -166.181 Base-Backbone interact. energy: -0.003 local terms energy: -157.922137 where: bonds (distance) C4'-P energy: -26.030 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -28.516 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -52.183 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.234 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -574.279685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.279685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.661548 (E_RNA) where: Base-Base interactions energy: -416.094 where: short stacking energy: -156.923 Base-Backbone interact. energy: -0.000 local terms energy: -158.567104 where: bonds (distance) C4'-P energy: -21.767 bonds (distance) P-C4' energy: -33.065 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -50.220 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: 3 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -559.506059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.506059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.964935 (E_RNA) where: Base-Base interactions energy: -410.351 where: short stacking energy: -160.900 Base-Backbone interact. energy: -0.003 local terms energy: -149.611018 where: bonds (distance) C4'-P energy: -24.524 bonds (distance) P-C4' energy: -26.876 flat angles C4'-P-C4' energy: -28.997 flat angles P-C4'-P energy: -19.650 tors. eta vs tors. theta energy: -49.565 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -560.614506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.614506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.987732 (E_RNA) where: Base-Base interactions energy: -410.214 where: short stacking energy: -154.861 Base-Backbone interact. energy: -0.010 local terms energy: -150.763047 where: bonds (distance) C4'-P energy: -25.440 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -23.120 tors. eta vs tors. theta energy: -47.861 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: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -553.093287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.093287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.232633 (E_RNA) where: Base-Base interactions energy: -405.139 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.001 local terms energy: -148.092793 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -18.899 flat angles C4'-P-C4' energy: -30.748 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -552.767091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.767091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.261904 (E_RNA) where: Base-Base interactions energy: -410.327 where: short stacking energy: -165.081 Base-Backbone interact. energy: 0.002 local terms energy: -144.510213 where: bonds (distance) C4'-P energy: -22.119 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -26.320 flat angles P-C4'-P energy: -18.605 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.573 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -543.485285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.485285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.844329 (E_RNA) where: Base-Base interactions energy: -411.460 where: short stacking energy: -152.193 Base-Backbone interact. energy: -0.001 local terms energy: -132.383075 where: bonds (distance) C4'-P energy: -22.330 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -14.219 tors. eta vs tors. theta energy: -47.331 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -454.898795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.898795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.679931 (E_RNA) where: Base-Base interactions energy: -347.249 where: short stacking energy: -128.373 Base-Backbone interact. energy: -0.736 local terms energy: -112.695311 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -19.786 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -6.196 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 5.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -600.721824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.936332 (E_RNA) where: Base-Base interactions energy: -442.613 where: short stacking energy: -173.201 Base-Backbone interact. energy: -0.002 local terms energy: -158.321192 where: bonds (distance) C4'-P energy: -31.766 bonds (distance) P-C4' energy: -24.698 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -51.099 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: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -592.774306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.774306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.993998 (E_RNA) where: Base-Base interactions energy: -432.918 where: short stacking energy: -165.675 Base-Backbone interact. energy: -0.044 local terms energy: -160.031962 where: bonds (distance) C4'-P energy: -25.506 bonds (distance) P-C4' energy: -29.051 flat angles C4'-P-C4' energy: -28.878 flat angles P-C4'-P energy: -24.904 tors. eta vs tors. theta energy: -51.694 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: 3, replica: 7 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -581.545170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.545170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.005818 (E_RNA) where: Base-Base interactions energy: -422.868 where: short stacking energy: -164.482 Base-Backbone interact. energy: -0.240 local terms energy: -158.898386 where: bonds (distance) C4'-P energy: -30.996 bonds (distance) P-C4' energy: -21.892 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -23.685 tors. eta vs tors. theta energy: -51.159 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -572.705041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.705041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.936856 (E_RNA) where: Base-Base interactions energy: -426.716 where: short stacking energy: -164.196 Base-Backbone interact. energy: -0.239 local terms energy: -145.981852 where: bonds (distance) C4'-P energy: -22.360 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -33.251 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -48.056 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -568.684906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.684906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.010731 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -155.660 Base-Backbone interact. energy: -0.007 local terms energy: -159.220335 where: bonds (distance) C4'-P energy: -27.398 bonds (distance) P-C4' energy: -31.132 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -18.788 tors. eta vs tors. theta energy: -48.589 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -560.601348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.601348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.974862 (E_RNA) where: Base-Base interactions energy: -418.431 where: short stacking energy: -164.050 Base-Backbone interact. energy: -0.001 local terms energy: -142.543257 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -19.723 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -21.334 tors. eta vs tors. theta energy: -49.750 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: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -569.652408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.652408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.599629 (E_RNA) where: Base-Base interactions energy: -428.871 where: short stacking energy: -171.296 Base-Backbone interact. energy: -0.001 local terms energy: -141.738720 where: bonds (distance) C4'-P energy: -20.529 bonds (distance) P-C4' energy: -21.788 flat angles C4'-P-C4' energy: -26.352 flat angles P-C4'-P energy: -24.611 tors. eta vs tors. theta energy: -48.458 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.012 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -559.634442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.634442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.143313 (E_RNA) where: Base-Base interactions energy: -407.696 where: short stacking energy: -164.143 Base-Backbone interact. energy: -0.042 local terms energy: -152.405832 where: bonds (distance) C4'-P energy: -23.424 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -23.021 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -477.931787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.931787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.698437 (E_RNA) where: Base-Base interactions energy: -364.184 where: short stacking energy: -129.822 Base-Backbone interact. energy: -0.040 local terms energy: -115.474026 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -18.020 flat angles P-C4'-P energy: -12.521 tors. eta vs tors. theta energy: -34.311 Dist. restrs. and SS energy: 1.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -534.534989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.534989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.865594 (E_RNA) where: Base-Base interactions energy: -398.665 where: short stacking energy: -152.234 Base-Backbone interact. energy: -0.001 local terms energy: -136.199202 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -23.415 flat angles P-C4'-P energy: -17.445 tors. eta vs tors. theta energy: -46.750 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -595.345236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.345236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.757780 (E_RNA) where: Base-Base interactions energy: -433.429 where: short stacking energy: -169.472 Base-Backbone interact. energy: -0.122 local terms energy: -162.206654 where: bonds (distance) C4'-P energy: -26.557 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -25.181 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -592.239609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.239609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.683597 (E_RNA) where: Base-Base interactions energy: -427.334 where: short stacking energy: -162.429 Base-Backbone interact. energy: -0.001 local terms energy: -165.348597 where: bonds (distance) C4'-P energy: -26.048 bonds (distance) P-C4' energy: -30.826 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.613 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -573.167948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.167948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.462486 (E_RNA) where: Base-Base interactions energy: -422.840 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.002 local terms energy: -150.620867 where: bonds (distance) C4'-P energy: -26.398 bonds (distance) P-C4' energy: -23.339 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -17.508 tors. eta vs tors. theta energy: -49.986 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: 435 Temperature: 1.050000 Total energy: -568.319867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.319867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.653934 (E_RNA) where: Base-Base interactions energy: -423.196 where: short stacking energy: -164.059 Base-Backbone interact. energy: -0.013 local terms energy: -145.444906 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -21.962 flat angles C4'-P-C4' energy: -28.513 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -564.536937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.536937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.854197 (E_RNA) where: Base-Base interactions energy: -412.598 where: short stacking energy: -156.848 Base-Backbone interact. energy: -0.242 local terms energy: -152.776614 where: bonds (distance) C4'-P energy: -22.916 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -21.503 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.762 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -555.347405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.347405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.731673 (E_RNA) where: Base-Base interactions energy: -410.697 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.005 local terms energy: -146.399134 where: bonds (distance) C4'-P energy: -26.476 bonds (distance) P-C4' energy: -20.352 flat angles C4'-P-C4' energy: -28.106 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -48.532 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.369 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -566.058794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.832701 (E_RNA) where: Base-Base interactions energy: -412.312 where: short stacking energy: -160.431 Base-Backbone interact. energy: -0.003 local terms energy: -155.125571 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -20.738 flat angles C4'-P-C4' energy: -34.214 flat angles P-C4'-P energy: -24.721 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.774 (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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -543.767656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.767656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.751524 (E_RNA) where: Base-Base interactions energy: -406.099 where: short stacking energy: -156.955 Base-Backbone interact. energy: -0.004 local terms energy: -140.053196 where: bonds (distance) C4'-P energy: -18.236 bonds (distance) P-C4' energy: -24.244 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -19.828 tors. eta vs tors. theta energy: -46.011 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.405 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -471.155667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.155667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.110584 (E_RNA) where: Base-Base interactions energy: -368.357 where: short stacking energy: -133.487 Base-Backbone interact. energy: 0.062 local terms energy: -109.815846 where: bonds (distance) C4'-P energy: -14.623 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -18.443 flat angles P-C4'-P energy: -12.908 tors. eta vs tors. theta energy: -40.524 Dist. restrs. and SS energy: 6.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -521.204976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.204976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.699299 (E_RNA) where: Base-Base interactions energy: -395.315 where: short stacking energy: -149.664 Base-Backbone interact. energy: -0.001 local terms energy: -126.383500 where: bonds (distance) C4'-P energy: -23.949 bonds (distance) P-C4' energy: -12.090 flat angles C4'-P-C4' energy: -28.089 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -44.277 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -592.530012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.530012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.628160 (E_RNA) where: Base-Base interactions energy: -430.676 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.291 local terms energy: -161.661176 where: bonds (distance) C4'-P energy: -32.672 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.327 flat angles P-C4'-P energy: -24.384 tors. eta vs tors. theta energy: -48.145 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: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -592.680872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.680872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.982095 (E_RNA) where: Base-Base interactions energy: -431.345 where: short stacking energy: -168.167 Base-Backbone interact. energy: -0.000 local terms energy: -161.636417 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -27.364 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -23.558 tors. eta vs tors. theta energy: -51.707 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: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -572.755233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.755233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.213567 (E_RNA) where: Base-Base interactions energy: -416.730 where: short stacking energy: -166.044 Base-Backbone interact. energy: -0.412 local terms energy: -156.071780 where: bonds (distance) C4'-P energy: -28.678 bonds (distance) P-C4' energy: -23.305 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -23.198 tors. eta vs tors. theta energy: -47.301 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -573.243018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.243018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.603242 (E_RNA) where: Base-Base interactions energy: -420.328 where: short stacking energy: -161.883 Base-Backbone interact. energy: -0.001 local terms energy: -153.274211 where: bonds (distance) C4'-P energy: -29.232 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -28.378 flat angles P-C4'-P energy: -21.352 tors. eta vs tors. theta energy: -47.230 Dist. restrs. and SS energy: 0.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -562.613058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.613058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.271751 (E_RNA) where: Base-Base interactions energy: -414.805 where: short stacking energy: -164.643 Base-Backbone interact. energy: -0.003 local terms energy: -153.995873 where: bonds (distance) C4'-P energy: -24.927 bonds (distance) P-C4' energy: -21.281 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -50.880 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.533 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -561.650273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.650273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.990942 (E_RNA) where: Base-Base interactions energy: -416.194 where: short stacking energy: -155.970 Base-Backbone interact. energy: -0.241 local terms energy: -145.555921 where: bonds (distance) C4'-P energy: -21.851 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -32.369 flat angles P-C4'-P energy: -21.181 tors. eta vs tors. theta energy: -48.314 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: 7, replica: 3 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -555.194832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.194832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.770062 (E_RNA) where: Base-Base interactions energy: -406.611 where: short stacking energy: -159.747 Base-Backbone interact. energy: -0.043 local terms energy: -149.269578 where: bonds (distance) C4'-P energy: -23.957 bonds (distance) P-C4' energy: -27.811 flat angles C4'-P-C4' energy: -30.000 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.154 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -553.802995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.802995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.492265 (E_RNA) where: Base-Base interactions energy: -410.889 where: short stacking energy: -157.884 Base-Backbone interact. energy: -0.127 local terms energy: -144.609488 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -26.131 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -544.172903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.172903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.750086 (E_RNA) where: Base-Base interactions energy: -403.978 where: short stacking energy: -151.973 Base-Backbone interact. energy: -0.124 local terms energy: -141.885630 where: bonds (distance) C4'-P energy: -27.990 bonds (distance) P-C4' energy: -18.603 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -47.988 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.238 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -466.767333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.767333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.006592 (E_RNA) where: Base-Base interactions energy: -348.410 where: short stacking energy: -127.474 Base-Backbone interact. energy: -1.598 local terms energy: -121.998436 where: bonds (distance) C4'-P energy: -25.961 bonds (distance) P-C4' energy: -19.106 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -13.158 tors. eta vs tors. theta energy: -35.867 Dist. restrs. and SS energy: 5.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -596.141589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.141589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.255005 (E_RNA) where: Base-Base interactions energy: -423.697 where: short stacking energy: -164.498 Base-Backbone interact. energy: -0.001 local terms energy: -173.556993 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -28.203 tors. eta vs tors. theta energy: -53.176 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: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -586.507728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.507728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.749150 (E_RNA) where: Base-Base interactions energy: -423.871 where: short stacking energy: -163.719 Base-Backbone interact. energy: -0.001 local terms energy: -162.877391 where: bonds (distance) C4'-P energy: -30.252 bonds (distance) P-C4' energy: -33.949 flat angles C4'-P-C4' energy: -27.036 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -48.610 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: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -584.758886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.758886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.993183 (E_RNA) where: Base-Base interactions energy: -431.840 where: short stacking energy: -162.609 Base-Backbone interact. energy: -0.005 local terms energy: -153.148017 where: bonds (distance) C4'-P energy: -23.421 bonds (distance) P-C4' energy: -31.426 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -24.505 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: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -570.272994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.272994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.010020 (E_RNA) where: Base-Base interactions energy: -417.436 where: short stacking energy: -162.484 Base-Backbone interact. energy: -0.002 local terms energy: -153.572106 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -24.132 flat angles C4'-P-C4' energy: -28.341 flat angles P-C4'-P energy: -22.307 tors. eta vs tors. theta energy: -46.278 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: 5, replica: 2 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -570.349566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.349566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.587083 (E_RNA) where: Base-Base interactions energy: -422.462 where: short stacking energy: -166.021 Base-Backbone interact. energy: -0.016 local terms energy: -148.139260 where: bonds (distance) C4'-P energy: -24.721 bonds (distance) P-C4' energy: -25.044 flat angles C4'-P-C4' energy: -28.573 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.031 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -573.079693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.079693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.222797 (E_RNA) where: Base-Base interactions energy: -416.837 where: short stacking energy: -159.600 Base-Backbone interact. energy: -0.002 local terms energy: -156.384262 where: bonds (distance) C4'-P energy: -29.734 bonds (distance) P-C4' energy: -23.826 flat angles C4'-P-C4' energy: -31.036 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -559.550751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.550751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.167509 (E_RNA) where: Base-Base interactions energy: -404.058 where: short stacking energy: -153.409 Base-Backbone interact. energy: -0.176 local terms energy: -155.933662 where: bonds (distance) C4'-P energy: -22.940 bonds (distance) P-C4' energy: -30.393 flat angles C4'-P-C4' energy: -30.274 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -50.157 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: 8, replica: 6 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -539.918917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.918917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.056504 (E_RNA) where: Base-Base interactions energy: -402.682 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.019 local terms energy: -137.994011 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -18.381 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -49.690 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.638 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -543.558108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.558108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.326986 (E_RNA) where: Base-Base interactions energy: -402.056 where: short stacking energy: -150.338 Base-Backbone interact. energy: -0.122 local terms energy: -142.911383 where: bonds (distance) C4'-P energy: -15.305 bonds (distance) P-C4' energy: -27.070 flat angles C4'-P-C4' energy: -30.458 flat angles P-C4'-P energy: -21.674 tors. eta vs tors. theta energy: -48.405 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.763 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -470.742460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.742460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.475068 (E_RNA) where: Base-Base interactions energy: -343.118 where: short stacking energy: -125.077 Base-Backbone interact. energy: 0.602 local terms energy: -131.958148 where: bonds (distance) C4'-P energy: -25.047 bonds (distance) P-C4' energy: -26.945 flat angles C4'-P-C4' energy: -25.538 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -33.636 Dist. restrs. and SS energy: 3.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -595.352020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.352020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.506355 (E_RNA) where: Base-Base interactions energy: -437.731 where: short stacking energy: -167.326 Base-Backbone interact. energy: -0.002 local terms energy: -159.112862 where: bonds (distance) C4'-P energy: -23.457 bonds (distance) P-C4' energy: -27.368 flat angles C4'-P-C4' energy: -31.232 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -51.001 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.340 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -583.748411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.748411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.375493 (E_RNA) where: Base-Base interactions energy: -420.553 where: short stacking energy: -161.313 Base-Backbone interact. energy: -0.148 local terms energy: -163.673938 where: bonds (distance) C4'-P energy: -24.809 bonds (distance) P-C4' energy: -28.937 flat angles C4'-P-C4' energy: -34.892 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -50.506 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -582.684092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.684092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.816215 (E_RNA) where: Base-Base interactions energy: -425.828 where: short stacking energy: -160.478 Base-Backbone interact. energy: -0.001 local terms energy: -156.986822 where: bonds (distance) C4'-P energy: -28.588 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -29.277 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -569.958732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.958732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.010591 (E_RNA) where: Base-Base interactions energy: -430.841 where: short stacking energy: -164.409 Base-Backbone interact. energy: -0.001 local terms energy: -139.168856 where: bonds (distance) C4'-P energy: -21.573 bonds (distance) P-C4' energy: -23.534 flat angles C4'-P-C4' energy: -23.380 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -49.495 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: 5, replica: 4 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -573.183463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.183463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.557469 (E_RNA) where: Base-Base interactions energy: -409.995 where: short stacking energy: -158.734 Base-Backbone interact. energy: -0.013 local terms energy: -163.549606 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -34.425 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -49.426 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: 2 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -556.034695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.034695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.619193 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -160.760 Base-Backbone interact. energy: -0.026 local terms energy: -151.257511 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -28.148 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -49.125 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -550.312148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.312148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.465917 (E_RNA) where: Base-Base interactions energy: -408.892 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.005 local terms energy: -142.878660 where: bonds (distance) C4'-P energy: -23.828 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -18.172 tors. eta vs tors. theta energy: -47.836 Dist. restrs. and SS energy: 0.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.309 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -554.280921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.280921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.951450 (E_RNA) where: Base-Base interactions energy: -405.826 where: short stacking energy: -156.601 Base-Backbone interact. energy: -0.006 local terms energy: -149.119501 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -49.381 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: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -545.472524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.472524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.482107 (E_RNA) where: Base-Base interactions energy: -415.274 where: short stacking energy: -160.884 Base-Backbone interact. energy: -0.031 local terms energy: -131.707456 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -20.959 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -16.169 tors. eta vs tors. theta energy: -47.993 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -472.149109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.149109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.325025 (E_RNA) where: Base-Base interactions energy: -343.868 where: short stacking energy: -120.431 Base-Backbone interact. energy: 0.289 local terms energy: -130.746210 where: bonds (distance) C4'-P energy: -26.065 bonds (distance) P-C4' energy: -22.553 flat angles C4'-P-C4' energy: -25.682 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -36.199 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -590.873118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.873118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.065347 (E_RNA) where: Base-Base interactions energy: -429.885 where: short stacking energy: -166.270 Base-Backbone interact. energy: -0.000 local terms energy: -161.214823 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -28.452 flat angles C4'-P-C4' energy: -30.706 flat angles P-C4'-P energy: -23.226 tors. eta vs tors. theta energy: -50.260 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -587.911567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.911567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.023981 (E_RNA) where: Base-Base interactions energy: -427.409 where: short stacking energy: -165.173 Base-Backbone interact. energy: -0.002 local terms energy: -160.612956 where: bonds (distance) C4'-P energy: -24.272 bonds (distance) P-C4' energy: -31.314 flat angles C4'-P-C4' energy: -30.093 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -51.014 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -577.986271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.986271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.116694 (E_RNA) where: Base-Base interactions energy: -421.674 where: short stacking energy: -160.437 Base-Backbone interact. energy: 0.445 local terms energy: -156.887665 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -30.191 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -25.059 tors. eta vs tors. theta energy: -49.946 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: 439 Temperature: 1.050000 Total energy: -576.698608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.698608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.056345 (E_RNA) where: Base-Base interactions energy: -421.420 where: short stacking energy: -162.881 Base-Backbone interact. energy: -0.284 local terms energy: -155.352472 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -26.619 flat angles C4'-P-C4' energy: -32.284 flat angles P-C4'-P energy: -24.241 tors. eta vs tors. theta energy: -48.682 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -572.607534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.607534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.983554 (E_RNA) where: Base-Base interactions energy: -421.302 where: short stacking energy: -165.561 Base-Backbone interact. energy: -0.007 local terms energy: -151.673877 where: bonds (distance) C4'-P energy: -28.278 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -47.086 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -567.736999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.736999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.430288 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.575 local terms energy: -161.207169 where: bonds (distance) C4'-P energy: -29.210 bonds (distance) P-C4' energy: -28.043 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -24.007 tors. eta vs tors. theta energy: -50.184 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -558.266599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.266599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.527709 (E_RNA) where: Base-Base interactions energy: -416.526 where: short stacking energy: -153.044 Base-Backbone interact. energy: -0.001 local terms energy: -144.818891 where: bonds (distance) C4'-P energy: -22.660 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -29.337 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -48.941 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.818 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -558.088806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.088806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.540644 (E_RNA) where: Base-Base interactions energy: -419.640 where: short stacking energy: -162.372 Base-Backbone interact. energy: -0.001 local terms energy: -138.899273 where: bonds (distance) C4'-P energy: -14.982 bonds (distance) P-C4' energy: -21.557 flat angles C4'-P-C4' energy: -24.336 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -49.759 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -544.441989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.441989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.637957 (E_RNA) where: Base-Base interactions energy: -402.574 where: short stacking energy: -153.921 Base-Backbone interact. energy: -0.001 local terms energy: -142.063739 where: bonds (distance) C4'-P energy: -7.989 bonds (distance) P-C4' energy: -31.664 flat angles C4'-P-C4' energy: -32.651 flat angles P-C4'-P energy: -20.509 tors. eta vs tors. theta energy: -49.251 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -457.098694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.098694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.987723 (E_RNA) where: Base-Base interactions energy: -328.054 where: short stacking energy: -118.622 Base-Backbone interact. energy: -0.044 local terms energy: -131.890228 where: bonds (distance) C4'-P energy: -28.047 bonds (distance) P-C4' energy: -30.127 flat angles C4'-P-C4' energy: -29.731 flat angles P-C4'-P energy: -12.882 tors. eta vs tors. theta energy: -31.103 Dist. restrs. and SS energy: 2.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -599.732274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.732274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.154557 (E_RNA) where: Base-Base interactions energy: -432.945 where: short stacking energy: -167.830 Base-Backbone interact. energy: -0.042 local terms energy: -168.405240 where: bonds (distance) C4'-P energy: -28.391 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -51.634 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -590.022123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.022123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.406929 (E_RNA) where: Base-Base interactions energy: -425.037 where: short stacking energy: -170.307 Base-Backbone interact. energy: -0.001 local terms energy: -165.368667 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -32.927 flat angles C4'-P-C4' energy: -32.666 flat angles P-C4'-P energy: -21.819 tors. eta vs tors. theta energy: -48.501 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -592.925779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.925779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.204537 (E_RNA) where: Base-Base interactions energy: -423.843 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.242 local terms energy: -169.119534 where: bonds (distance) C4'-P energy: -28.172 bonds (distance) P-C4' energy: -29.401 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -581.159109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.159109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.321546 (E_RNA) where: Base-Base interactions energy: -418.668 where: short stacking energy: -157.472 Base-Backbone interact. energy: -0.197 local terms energy: -162.456296 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -31.699 flat angles C4'-P-C4' energy: -33.162 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -570.472294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.472294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.747344 (E_RNA) where: Base-Base interactions energy: -424.426 where: short stacking energy: -160.892 Base-Backbone interact. energy: -0.042 local terms energy: -146.331716 where: bonds (distance) C4'-P energy: -21.294 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -32.072 flat angles P-C4'-P energy: -19.388 tors. eta vs tors. theta energy: -47.934 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.052 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -560.832991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.832991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.135652 (E_RNA) where: Base-Base interactions energy: -416.517 where: short stacking energy: -156.817 Base-Backbone interact. energy: -0.001 local terms energy: -144.617647 where: bonds (distance) C4'-P energy: -21.203 bonds (distance) P-C4' energy: -23.095 flat angles C4'-P-C4' energy: -30.322 flat angles P-C4'-P energy: -21.079 tors. eta vs tors. theta energy: -48.918 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -551.932365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.932365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.554270 (E_RNA) where: Base-Base interactions energy: -401.502 where: short stacking energy: -157.392 Base-Backbone interact. energy: -0.009 local terms energy: -151.683938 where: bonds (distance) C4'-P energy: -24.831 bonds (distance) P-C4' energy: -22.517 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -551.950480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.950480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.295428 (E_RNA) where: Base-Base interactions energy: -400.676 where: short stacking energy: -155.246 Base-Backbone interact. energy: -0.001 local terms energy: -152.572400 where: bonds (distance) C4'-P energy: -26.454 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -21.030 tors. eta vs tors. theta energy: -46.031 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.955 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -474.705011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.705011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.519491 (E_RNA) where: Base-Base interactions energy: -345.480 where: short stacking energy: -134.240 Base-Backbone interact. energy: -0.297 local terms energy: -131.743075 where: bonds (distance) C4'-P energy: -22.980 bonds (distance) P-C4' energy: -28.461 flat angles C4'-P-C4' energy: -26.593 flat angles P-C4'-P energy: -16.905 tors. eta vs tors. theta energy: -36.804 Dist. restrs. and SS energy: 2.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -540.802150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.802150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.449708 (E_RNA) where: Base-Base interactions energy: -402.744 where: short stacking energy: -155.799 Base-Backbone interact. energy: -0.576 local terms energy: -138.129750 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -27.408 flat angles P-C4'-P energy: -20.470 tors. eta vs tors. theta energy: -46.476 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -594.168152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.168152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.613757 (E_RNA) where: Base-Base interactions energy: -419.980 where: short stacking energy: -163.727 Base-Backbone interact. energy: -0.001 local terms energy: -174.632910 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -34.293 flat angles C4'-P-C4' energy: -34.438 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -51.351 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: 2, replica: 4 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -589.592201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.592201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.366012 (E_RNA) where: Base-Base interactions energy: -430.751 where: short stacking energy: -166.653 Base-Backbone interact. energy: -0.000 local terms energy: -159.614575 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -20.762 tors. eta vs tors. theta energy: -47.655 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -590.906673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.906673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.142072 (E_RNA) where: Base-Base interactions energy: -419.444 where: short stacking energy: -162.338 Base-Backbone interact. energy: -0.002 local terms energy: -171.696118 where: bonds (distance) C4'-P energy: -29.073 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -28.627 tors. eta vs tors. theta energy: -50.909 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: 2 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -569.954410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.954410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.165031 (E_RNA) where: Base-Base interactions energy: -413.950 where: short stacking energy: -157.534 Base-Backbone interact. energy: -0.008 local terms energy: -156.278596 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -21.081 tors. eta vs tors. theta energy: -48.622 Dist. restrs. and SS energy: 0.211 (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: 1 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -578.590861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.590861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.123470 (E_RNA) where: Base-Base interactions energy: -423.998 where: short stacking energy: -168.527 Base-Backbone interact. energy: -0.000 local terms energy: -155.124884 where: bonds (distance) C4'-P energy: -19.804 bonds (distance) P-C4' energy: -24.243 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -565.049307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.049307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.362658 (E_RNA) where: Base-Base interactions energy: -411.029 where: short stacking energy: -157.123 Base-Backbone interact. energy: 0.590 local terms energy: -155.648940 where: bonds (distance) C4'-P energy: -24.554 bonds (distance) P-C4' energy: -28.442 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -24.972 tors. eta vs tors. theta energy: -48.862 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.725 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -555.252214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.252214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.827038 (E_RNA) where: Base-Base interactions energy: -409.173 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.001 local terms energy: -146.652230 where: bonds (distance) C4'-P energy: -25.668 bonds (distance) P-C4' energy: -25.444 flat angles C4'-P-C4' energy: -28.182 flat angles P-C4'-P energy: -19.196 tors. eta vs tors. theta energy: -48.163 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: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -550.921535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.921535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.138618 (E_RNA) where: Base-Base interactions energy: -400.839 where: short stacking energy: -151.430 Base-Backbone interact. energy: -0.006 local terms energy: -150.705586 where: bonds (distance) C4'-P energy: -24.086 bonds (distance) P-C4' energy: -24.791 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -22.270 tors. eta vs tors. theta energy: -48.947 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -484.801173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.801173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.261590 (E_RNA) where: Base-Base interactions energy: -361.068 where: short stacking energy: -134.919 Base-Backbone interact. energy: 1.319 local terms energy: -128.513074 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -37.304 Dist. restrs. and SS energy: 3.460 (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: 8 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -534.188752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.188752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.074445 (E_RNA) where: Base-Base interactions energy: -384.166 where: short stacking energy: -146.007 Base-Backbone interact. energy: -0.003 local terms energy: -150.906032 where: bonds (distance) C4'-P energy: -25.218 bonds (distance) P-C4' energy: -24.648 flat angles C4'-P-C4' energy: -31.122 flat angles P-C4'-P energy: -23.047 tors. eta vs tors. theta energy: -46.871 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -591.614538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.614538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.939964 (E_RNA) where: Base-Base interactions energy: -430.769 where: short stacking energy: -168.240 Base-Backbone interact. energy: -0.495 local terms energy: -160.675365 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -21.803 flat angles C4'-P-C4' energy: -32.798 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -48.895 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: 4 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -600.994207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.994207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.317544 (E_RNA) where: Base-Base interactions energy: -435.697 where: short stacking energy: -165.897 Base-Backbone interact. energy: -0.005 local terms energy: -165.615597 where: bonds (distance) C4'-P energy: -28.778 bonds (distance) P-C4' energy: -27.305 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -51.633 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -592.403512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.403512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.648945 (E_RNA) where: Base-Base interactions energy: -437.131 where: short stacking energy: -168.466 Base-Backbone interact. energy: -0.001 local terms energy: -155.517165 where: bonds (distance) C4'-P energy: -32.459 bonds (distance) P-C4' energy: -20.099 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -51.398 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: 442 Temperature: 1.050000 Total energy: -582.150291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.603476 (E_RNA) where: Base-Base interactions energy: -427.884 where: short stacking energy: -170.306 Base-Backbone interact. energy: -0.003 local terms energy: -154.716553 where: bonds (distance) C4'-P energy: -24.032 bonds (distance) P-C4' energy: -18.782 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -28.119 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -575.142295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.142295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.519985 (E_RNA) where: Base-Base interactions energy: -418.240 where: short stacking energy: -165.583 Base-Backbone interact. energy: -0.036 local terms energy: -158.281215 where: bonds (distance) C4'-P energy: -26.834 bonds (distance) P-C4' energy: -22.493 flat angles C4'-P-C4' energy: -32.587 flat angles P-C4'-P energy: -26.109 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.038 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -573.658496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.658496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.853141 (E_RNA) where: Base-Base interactions energy: -412.842 where: short stacking energy: -158.408 Base-Backbone interact. energy: -0.003 local terms energy: -161.007739 where: bonds (distance) C4'-P energy: -27.197 bonds (distance) P-C4' energy: -30.922 flat angles C4'-P-C4' energy: -31.375 flat angles P-C4'-P energy: -21.029 tors. eta vs tors. theta energy: -50.486 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: 7, replica: 3 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -546.720349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.720349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.405256 (E_RNA) where: Base-Base interactions energy: -418.455 where: short stacking energy: -162.371 Base-Backbone interact. energy: -0.004 local terms energy: -128.946637 where: bonds (distance) C4'-P energy: -14.338 bonds (distance) P-C4' energy: -18.104 flat angles C4'-P-C4' energy: -33.169 flat angles P-C4'-P energy: -13.538 tors. eta vs tors. theta energy: -49.799 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: 8, replica: 9 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -554.728054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.728054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.177193 (E_RNA) where: Base-Base interactions energy: -402.918 where: short stacking energy: -151.692 Base-Backbone interact. energy: -0.614 local terms energy: -152.991978 where: bonds (distance) C4'-P energy: -25.219 bonds (distance) P-C4' energy: -29.874 flat angles C4'-P-C4' energy: -34.047 flat angles P-C4'-P energy: -15.629 tors. eta vs tors. theta energy: -48.223 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.347 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -554.268912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.268912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.400208 (E_RNA) where: Base-Base interactions energy: -411.269 where: short stacking energy: -155.175 Base-Backbone interact. energy: 0.831 local terms energy: -143.962321 where: bonds (distance) C4'-P energy: -21.952 bonds (distance) P-C4' energy: -21.469 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -20.611 tors. eta vs tors. theta energy: -50.189 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -472.252698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.252698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.929167 (E_RNA) where: Base-Base interactions energy: -356.030 where: short stacking energy: -129.404 Base-Backbone interact. energy: -0.122 local terms energy: -117.777102 where: bonds (distance) C4'-P energy: -13.628 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -26.975 flat angles P-C4'-P energy: -17.849 tors. eta vs tors. theta energy: -34.956 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -587.267869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.267869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.722457 (E_RNA) where: Base-Base interactions energy: -426.385 where: short stacking energy: -164.821 Base-Backbone interact. energy: -0.001 local terms energy: -161.336814 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -23.822 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -47.311 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: 2, replica: 4 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -581.895998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.895998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.090438 (E_RNA) where: Base-Base interactions energy: -428.738 where: short stacking energy: -166.233 Base-Backbone interact. energy: -0.004 local terms energy: -153.347988 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -29.310 flat angles P-C4'-P energy: -22.175 tors. eta vs tors. theta energy: -50.418 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: 443 Temperature: 1.000000 Total energy: -584.343123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.343123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.485247 (E_RNA) where: Base-Base interactions energy: -423.678 where: short stacking energy: -170.470 Base-Backbone interact. energy: -0.007 local terms energy: -160.800907 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -32.264 flat angles P-C4'-P energy: -20.107 tors. eta vs tors. theta energy: -49.719 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -562.166493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.166493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.492611 (E_RNA) where: Base-Base interactions energy: -412.801 where: short stacking energy: -158.943 Base-Backbone interact. energy: -0.122 local terms energy: -149.568864 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -23.015 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -22.144 tors. eta vs tors. theta energy: -49.767 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: 6 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -571.079763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.079763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.618840 (E_RNA) where: Base-Base interactions energy: -406.434 where: short stacking energy: -159.372 Base-Backbone interact. energy: -0.002 local terms energy: -165.182692 where: bonds (distance) C4'-P energy: -29.506 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -27.129 flat angles P-C4'-P energy: -28.314 tors. eta vs tors. theta energy: -46.378 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: 3 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -575.252096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.252096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.811803 (E_RNA) where: Base-Base interactions energy: -423.500 where: short stacking energy: -161.176 Base-Backbone interact. energy: -0.001 local terms energy: -152.788664 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -22.020 flat angles C4'-P-C4' energy: -28.821 flat angles P-C4'-P energy: -26.414 tors. eta vs tors. theta energy: -48.915 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -567.625068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.625068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932993 (E_RNA) where: Base-Base interactions energy: -421.257 where: short stacking energy: -158.931 Base-Backbone interact. energy: -0.197 local terms energy: -147.417525 where: bonds (distance) C4'-P energy: -23.638 bonds (distance) P-C4' energy: -17.780 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -51.028 Dist. restrs. and SS energy: 0.308 (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: 8 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -552.790158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.790158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.108994 (E_RNA) where: Base-Base interactions energy: -415.335 where: short stacking energy: -165.290 Base-Backbone interact. energy: -0.003 local terms energy: -137.770946 where: bonds (distance) C4'-P energy: -19.742 bonds (distance) P-C4' energy: -23.517 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -19.679 tors. eta vs tors. theta energy: -48.504 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: 9 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -551.881727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.881727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.403701 (E_RNA) where: Base-Base interactions energy: -402.827 where: short stacking energy: -154.650 Base-Backbone interact. energy: -0.587 local terms energy: -148.989498 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -22.488 flat angles C4'-P-C4' energy: -31.990 flat angles P-C4'-P energy: -21.497 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -477.813035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.813035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.108423 (E_RNA) where: Base-Base interactions energy: -354.675 where: short stacking energy: -130.258 Base-Backbone interact. energy: -0.232 local terms energy: -127.201367 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -23.786 flat angles C4'-P-C4' energy: -26.628 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -33.113 Dist. restrs. and SS energy: 4.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -595.114814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.114814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.337031 (E_RNA) where: Base-Base interactions energy: -428.049 where: short stacking energy: -158.166 Base-Backbone interact. energy: -0.001 local terms energy: -167.286369 where: bonds (distance) C4'-P energy: -30.692 bonds (distance) P-C4' energy: -30.558 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -50.730 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -581.946562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.946562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.057906 (E_RNA) where: Base-Base interactions energy: -437.161 where: short stacking energy: -170.572 Base-Backbone interact. energy: -0.002 local terms energy: -144.894642 where: bonds (distance) C4'-P energy: -25.520 bonds (distance) P-C4' energy: -20.880 flat angles C4'-P-C4' energy: -24.803 flat angles P-C4'-P energy: -25.632 tors. eta vs tors. theta energy: -48.060 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -590.452323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.452323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.704409 (E_RNA) where: Base-Base interactions energy: -425.296 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.005 local terms energy: -165.403262 where: bonds (distance) C4'-P energy: -24.148 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -35.733 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.115 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: 5 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -566.745967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.745967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.256342 (E_RNA) where: Base-Base interactions energy: -417.566 where: short stacking energy: -160.133 Base-Backbone interact. energy: -0.003 local terms energy: -149.687493 where: bonds (distance) C4'-P energy: -22.495 bonds (distance) P-C4' energy: -23.158 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.185 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: 5, replica: 3 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -566.080601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.080601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.795465 (E_RNA) where: Base-Base interactions energy: -421.685 where: short stacking energy: -162.004 Base-Backbone interact. energy: -0.012 local terms energy: -145.098608 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -29.237 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -45.547 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -574.253634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.253634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.557031 (E_RNA) where: Base-Base interactions energy: -420.240 where: short stacking energy: -162.648 Base-Backbone interact. energy: -0.003 local terms energy: -154.313229 where: bonds (distance) C4'-P energy: -26.874 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -551.765703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.765703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.643748 (E_RNA) where: Base-Base interactions energy: -415.284 where: short stacking energy: -159.686 Base-Backbone interact. energy: -0.014 local terms energy: -137.346211 where: bonds (distance) C4'-P energy: -18.249 bonds (distance) P-C4' energy: -15.062 flat angles C4'-P-C4' energy: -33.713 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -50.996 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -542.561194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.561194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.756595 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -149.927 Base-Backbone interact. energy: -0.001 local terms energy: -144.552742 where: bonds (distance) C4'-P energy: -24.302 bonds (distance) P-C4' energy: -26.060 flat angles C4'-P-C4' energy: -28.304 flat angles P-C4'-P energy: -17.916 tors. eta vs tors. theta energy: -47.971 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.217 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -475.947278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.947278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.763592 (E_RNA) where: Base-Base interactions energy: -345.686 where: short stacking energy: -129.880 Base-Backbone interact. energy: -0.998 local terms energy: -135.079305 where: bonds (distance) C4'-P energy: -30.481 bonds (distance) P-C4' energy: -22.254 flat angles C4'-P-C4' energy: -23.520 flat angles P-C4'-P energy: -20.256 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 5.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -542.371292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.371292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.844507 (E_RNA) where: Base-Base interactions energy: -403.478 where: short stacking energy: -154.377 Base-Backbone interact. energy: -0.579 local terms energy: -138.786820 where: bonds (distance) C4'-P energy: -16.747 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -21.678 tors. eta vs tors. theta energy: -48.843 Dist. restrs. and SS energy: 0.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -597.573839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.573839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.792893 (E_RNA) where: Base-Base interactions energy: -433.969 where: short stacking energy: -167.098 Base-Backbone interact. energy: -0.000 local terms energy: -164.041966 where: bonds (distance) C4'-P energy: -24.457 bonds (distance) P-C4' energy: -32.529 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -25.983 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.218 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -591.148364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.148364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.510295 (E_RNA) where: Base-Base interactions energy: -431.964 where: short stacking energy: -168.846 Base-Backbone interact. energy: -0.003 local terms energy: -159.543834 where: bonds (distance) C4'-P energy: -22.624 bonds (distance) P-C4' energy: -29.666 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -47.667 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -586.069441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.069441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.197564 (E_RNA) where: Base-Base interactions energy: -431.528 where: short stacking energy: -167.311 Base-Backbone interact. energy: -0.289 local terms energy: -154.380330 where: bonds (distance) C4'-P energy: -24.315 bonds (distance) P-C4' energy: -23.418 flat angles C4'-P-C4' energy: -31.871 flat angles P-C4'-P energy: -24.102 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -558.987307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.987307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.354554 (E_RNA) where: Base-Base interactions energy: -403.803 where: short stacking energy: -156.131 Base-Backbone interact. energy: -0.004 local terms energy: -155.547721 where: bonds (distance) C4'-P energy: -26.327 bonds (distance) P-C4' energy: -28.554 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.202 tors. eta vs tors. theta energy: -47.598 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: 3 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -574.755287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.755287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.647447 (E_RNA) where: Base-Base interactions energy: -414.830 where: short stacking energy: -164.513 Base-Backbone interact. energy: 0.715 local terms energy: -161.703475 where: bonds (distance) C4'-P energy: -23.503 bonds (distance) P-C4' energy: -30.291 flat angles C4'-P-C4' energy: -32.379 flat angles P-C4'-P energy: -26.947 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -568.547421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.547421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.648726 (E_RNA) where: Base-Base interactions energy: -417.179 where: short stacking energy: -153.490 Base-Backbone interact. energy: -0.002 local terms energy: -151.468030 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -28.356 flat angles C4'-P-C4' energy: -27.882 flat angles P-C4'-P energy: -25.473 tors. eta vs tors. theta energy: -47.543 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: 7, replica: 8 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -556.657719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.657719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.143054 (E_RNA) where: Base-Base interactions energy: -407.499 where: short stacking energy: -152.718 Base-Backbone interact. energy: -0.001 local terms energy: -149.642763 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -26.942 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -46.597 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -540.053004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.053004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.769291 (E_RNA) where: Base-Base interactions energy: -404.194 where: short stacking energy: -156.996 Base-Backbone interact. energy: -0.239 local terms energy: -136.460228 where: bonds (distance) C4'-P energy: -20.662 bonds (distance) P-C4' energy: -18.052 flat angles C4'-P-C4' energy: -28.990 flat angles P-C4'-P energy: -21.526 tors. eta vs tors. theta energy: -47.229 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.124 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -490.274156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.274156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.323840 (E_RNA) where: Base-Base interactions energy: -353.388 where: short stacking energy: -128.744 Base-Backbone interact. energy: -0.143 local terms energy: -138.793092 where: bonds (distance) C4'-P energy: -24.075 bonds (distance) P-C4' energy: -27.649 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: -34.415 Dist. restrs. and SS energy: 2.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -539.484939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.484939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.923847 (E_RNA) where: Base-Base interactions energy: -402.217 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.017 local terms energy: -137.689382 where: bonds (distance) C4'-P energy: -23.139 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -27.580 flat angles P-C4'-P energy: -17.899 tors. eta vs tors. theta energy: -47.760 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: 1, replica: 4 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -596.296199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.296199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.900059 (E_RNA) where: Base-Base interactions energy: -428.099 where: short stacking energy: -163.318 Base-Backbone interact. energy: -0.240 local terms energy: -168.999523 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -29.015 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: -51.265 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.439 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -590.864239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.864239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.381894 (E_RNA) where: Base-Base interactions energy: -424.589 where: short stacking energy: -164.336 Base-Backbone interact. energy: -0.289 local terms energy: -166.503163 where: bonds (distance) C4'-P energy: -28.843 bonds (distance) P-C4' energy: -29.081 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -51.065 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: 3, replica: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -582.423515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.423515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.592275 (E_RNA) where: Base-Base interactions energy: -422.845 where: short stacking energy: -165.145 Base-Backbone interact. energy: -0.015 local terms energy: -159.732043 where: bonds (distance) C4'-P energy: -22.813 bonds (distance) P-C4' energy: -30.712 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -25.958 tors. eta vs tors. theta energy: -49.598 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: 5 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -552.131959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.131959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.835137 (E_RNA) where: Base-Base interactions energy: -407.267 where: short stacking energy: -155.762 Base-Backbone interact. energy: -0.003 local terms energy: -145.564996 where: bonds (distance) C4'-P energy: -25.650 bonds (distance) P-C4' energy: -20.922 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -48.851 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: 5, replica: 6 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -573.705568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.705568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.207121 (E_RNA) where: Base-Base interactions energy: -425.036 where: short stacking energy: -166.535 Base-Backbone interact. energy: -0.003 local terms energy: -149.168298 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -17.166 tors. eta vs tors. theta energy: -50.859 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -571.800889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.800889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.936633 (E_RNA) where: Base-Base interactions energy: -409.693 where: short stacking energy: -161.131 Base-Backbone interact. energy: -0.011 local terms energy: -162.232999 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -30.752 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -20.992 tors. eta vs tors. theta energy: -48.916 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: 1 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -548.326388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.326388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.044292 (E_RNA) where: Base-Base interactions energy: -410.131 where: short stacking energy: -157.064 Base-Backbone interact. energy: -0.159 local terms energy: -140.398876 where: bonds (distance) C4'-P energy: -22.664 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -27.071 flat angles P-C4'-P energy: -20.332 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.644 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -567.004251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.004251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.341564 (E_RNA) where: Base-Base interactions energy: -418.750 where: short stacking energy: -157.055 Base-Backbone interact. energy: -0.001 local terms energy: -148.590795 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -27.067 flat angles C4'-P-C4' energy: -27.987 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -48.712 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: 9 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -563.699676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.699676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.437267 (E_RNA) where: Base-Base interactions energy: -417.250 where: short stacking energy: -161.557 Base-Backbone interact. energy: -0.001 local terms energy: -147.186411 where: bonds (distance) C4'-P energy: -23.614 bonds (distance) P-C4' energy: -17.085 flat angles C4'-P-C4' energy: -33.608 flat angles P-C4'-P energy: -25.062 tors. eta vs tors. theta energy: -47.817 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: 10 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -470.861771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.861771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.421306 (E_RNA) where: Base-Base interactions energy: -362.805 where: short stacking energy: -137.613 Base-Backbone interact. energy: 1.403 local terms energy: -112.019216 where: bonds (distance) C4'-P energy: -18.738 bonds (distance) P-C4' energy: -23.525 flat angles C4'-P-C4' energy: -22.441 flat angles P-C4'-P energy: -14.066 tors. eta vs tors. theta energy: -33.250 Dist. restrs. and SS energy: 2.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -593.592923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.592923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.864351 (E_RNA) where: Base-Base interactions energy: -426.436 where: short stacking energy: -164.732 Base-Backbone interact. energy: -0.129 local terms energy: -168.948152 where: bonds (distance) C4'-P energy: -30.194 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -33.213 flat angles P-C4'-P energy: -22.906 tors. eta vs tors. theta energy: -51.753 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.648 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -589.377340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.377340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.497650 (E_RNA) where: Base-Base interactions energy: -438.452 where: short stacking energy: -166.713 Base-Backbone interact. energy: -0.122 local terms energy: -150.923532 where: bonds (distance) C4'-P energy: -18.970 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -30.571 flat angles P-C4'-P energy: -25.724 tors. eta vs tors. theta energy: -48.998 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -590.220189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.220189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.668048 (E_RNA) where: Base-Base interactions energy: -424.002 where: short stacking energy: -168.223 Base-Backbone interact. energy: -0.001 local terms energy: -166.664757 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -34.742 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -52.140 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: 6 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -576.596628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.596628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.682838 (E_RNA) where: Base-Base interactions energy: -418.703 where: short stacking energy: -158.741 Base-Backbone interact. energy: -0.043 local terms energy: -157.936364 where: bonds (distance) C4'-P energy: -28.765 bonds (distance) P-C4' energy: -20.444 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -49.211 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: 5 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -544.746185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.746185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.846468 (E_RNA) where: Base-Base interactions energy: -395.392 where: short stacking energy: -139.954 Base-Backbone interact. energy: -0.000 local terms energy: -149.453955 where: bonds (distance) C4'-P energy: -26.533 bonds (distance) P-C4' energy: -22.372 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -48.532 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: 3 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -565.371227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.371227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.632735 (E_RNA) where: Base-Base interactions energy: -422.794 where: short stacking energy: -156.645 Base-Backbone interact. energy: -0.007 local terms energy: -142.907876 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -47.916 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.076 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -550.642901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.642901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.332964 (E_RNA) where: Base-Base interactions energy: -403.870 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.008 local terms energy: -147.455040 where: bonds (distance) C4'-P energy: -29.733 bonds (distance) P-C4' energy: -25.822 flat angles C4'-P-C4' energy: -28.735 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -47.550 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -552.943344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.943344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.215778 (E_RNA) where: Base-Base interactions energy: -410.404 where: short stacking energy: -157.259 Base-Backbone interact. energy: -0.000 local terms energy: -142.811166 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -48.747 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -546.050509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.050509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.610065 (E_RNA) where: Base-Base interactions energy: -403.701 where: short stacking energy: -150.937 Base-Backbone interact. energy: -0.326 local terms energy: -142.583040 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -23.965 flat angles C4'-P-C4' energy: -26.938 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -48.609 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: 10, replica: 10 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -457.574773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.574773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.634573 (E_RNA) where: Base-Base interactions energy: -349.128 where: short stacking energy: -131.289 Base-Backbone interact. energy: 2.935 local terms energy: -114.442212 where: bonds (distance) C4'-P energy: -24.620 bonds (distance) P-C4' energy: -26.157 flat angles C4'-P-C4' energy: -18.240 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -34.153 Dist. restrs. and SS energy: 3.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -596.882939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.882939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.115931 (E_RNA) where: Base-Base interactions energy: -434.007 where: short stacking energy: -169.072 Base-Backbone interact. energy: -0.000 local terms energy: -163.108416 where: bonds (distance) C4'-P energy: -25.712 bonds (distance) P-C4' energy: -29.919 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -50.680 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: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -590.242606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.242606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.604946 (E_RNA) where: Base-Base interactions energy: -422.085 where: short stacking energy: -166.698 Base-Backbone interact. energy: -0.003 local terms energy: -168.516951 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -32.356 flat angles C4'-P-C4' energy: -33.360 flat angles P-C4'-P energy: -24.493 tors. eta vs tors. theta energy: -49.328 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: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -587.861035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.861035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.080078 (E_RNA) where: Base-Base interactions energy: -428.315 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.000 local terms energy: -159.765107 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -21.398 flat angles C4'-P-C4' energy: -31.663 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -48.642 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: 448 Temperature: 1.050000 Total energy: -571.263661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.263661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.917062 (E_RNA) where: Base-Base interactions energy: -420.761 where: short stacking energy: -163.199 Base-Backbone interact. energy: -0.009 local terms energy: -151.146598 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -26.391 flat angles C4'-P-C4' energy: -28.067 flat angles P-C4'-P energy: -17.102 tors. eta vs tors. theta energy: -52.198 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: 5, replica: 5 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -559.708262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.708262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.077024 (E_RNA) where: Base-Base interactions energy: -413.856 where: short stacking energy: -157.126 Base-Backbone interact. energy: -0.696 local terms energy: -145.524965 where: bonds (distance) C4'-P energy: -20.000 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -19.617 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -552.467976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.467976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.888944 (E_RNA) where: Base-Base interactions energy: -404.694 where: short stacking energy: -150.648 Base-Backbone interact. energy: -0.001 local terms energy: -149.038161 where: bonds (distance) C4'-P energy: -24.982 bonds (distance) P-C4' energy: -23.870 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -20.247 tors. eta vs tors. theta energy: -48.836 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.844 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -553.919012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.919012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.498260 (E_RNA) where: Base-Base interactions energy: -404.744 where: short stacking energy: -151.320 Base-Backbone interact. energy: -0.333 local terms energy: -149.420482 where: bonds (distance) C4'-P energy: -24.349 bonds (distance) P-C4' energy: -22.666 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.070 tors. eta vs tors. theta energy: -48.444 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -522.613817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.613817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.209226 (E_RNA) where: Base-Base interactions energy: -383.261 where: short stacking energy: -147.152 Base-Backbone interact. energy: -0.004 local terms energy: -139.944644 where: bonds (distance) C4'-P energy: -23.556 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -26.738 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -47.200 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: 9, replica: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -542.985588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.985588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.115821 (E_RNA) where: Base-Base interactions energy: -400.498 where: short stacking energy: -153.123 Base-Backbone interact. energy: -0.003 local terms energy: -142.614779 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -48.500 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: 10 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -468.302577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.302577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.171245 (E_RNA) where: Base-Base interactions energy: -346.254 where: short stacking energy: -131.634 Base-Backbone interact. energy: 3.425 local terms energy: -127.342509 where: bonds (distance) C4'-P energy: -17.332 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -29.634 flat angles P-C4'-P energy: -17.444 tors. eta vs tors. theta energy: -31.798 Dist. restrs. and SS energy: 1.869 (S_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: 449 Temperature: 0.900000 Total energy: -595.738708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.738708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.352193 (E_RNA) where: Base-Base interactions energy: -424.231 where: short stacking energy: -166.736 Base-Backbone interact. energy: -0.235 local terms energy: -171.886275 where: bonds (distance) C4'-P energy: -33.377 bonds (distance) P-C4' energy: -29.869 flat angles C4'-P-C4' energy: -31.716 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -595.256760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.256760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469961 (E_RNA) where: Base-Base interactions energy: -422.818 where: short stacking energy: -161.855 Base-Backbone interact. energy: -0.002 local terms energy: -172.650389 where: bonds (distance) C4'-P energy: -32.431 bonds (distance) P-C4' energy: -31.465 flat angles C4'-P-C4' energy: -34.648 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.853 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: 4 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -576.487594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.487594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.929134 (E_RNA) where: Base-Base interactions energy: -420.320 where: short stacking energy: -154.648 Base-Backbone interact. energy: -0.002 local terms energy: -156.606802 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -28.870 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -47.849 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -576.548426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.548426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.056910 (E_RNA) where: Base-Base interactions energy: -411.860 where: short stacking energy: -153.845 Base-Backbone interact. energy: -0.004 local terms energy: -165.193394 where: bonds (distance) C4'-P energy: -31.645 bonds (distance) P-C4' energy: -29.268 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -22.844 tors. eta vs tors. theta energy: -48.128 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -558.191393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.191393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.475462 (E_RNA) where: Base-Base interactions energy: -421.261 where: short stacking energy: -159.725 Base-Backbone interact. energy: -0.002 local terms energy: -137.211990 where: bonds (distance) C4'-P energy: -19.674 bonds (distance) P-C4' energy: -16.163 flat angles C4'-P-C4' energy: -33.133 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -50.221 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -556.381584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.381584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.093715 (E_RNA) where: Base-Base interactions energy: -411.640 where: short stacking energy: -157.128 Base-Backbone interact. energy: -0.001 local terms energy: -146.461263 where: bonds (distance) C4'-P energy: -19.831 bonds (distance) P-C4' energy: -22.879 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -49.950 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -541.438606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.438606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.258390 (E_RNA) where: Base-Base interactions energy: -399.810 where: short stacking energy: -148.051 Base-Backbone interact. energy: -0.002 local terms energy: -142.445855 where: bonds (distance) C4'-P energy: -19.442 bonds (distance) P-C4' energy: -28.127 flat angles C4'-P-C4' energy: -29.438 flat angles P-C4'-P energy: -18.088 tors. eta vs tors. theta energy: -47.352 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: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -522.618158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.618158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.246987 (E_RNA) where: Base-Base interactions energy: -390.309 where: short stacking energy: -150.387 Base-Backbone interact. energy: -0.002 local terms energy: -133.944723 where: bonds (distance) C4'-P energy: -24.164 bonds (distance) P-C4' energy: -21.875 flat angles C4'-P-C4' energy: -23.202 flat angles P-C4'-P energy: -19.725 tors. eta vs tors. theta energy: -44.979 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.008 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -528.315348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.315348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.416843 (E_RNA) where: Base-Base interactions energy: -387.619 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.004 local terms energy: -140.793950 where: bonds (distance) C4'-P energy: -21.811 bonds (distance) P-C4' energy: -22.298 flat angles C4'-P-C4' energy: -27.137 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -47.181 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: 10, replica: 10 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -466.228347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.228347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.406641 (E_RNA) where: Base-Base interactions energy: -341.105 where: short stacking energy: -131.239 Base-Backbone interact. energy: -0.116 local terms energy: -134.185608 where: bonds (distance) C4'-P energy: -18.942 bonds (distance) P-C4' energy: -27.212 flat angles C4'-P-C4' energy: -30.289 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -36.973 Dist. restrs. and SS energy: 9.178 (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: 7 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -596.595405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.595405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.902668 (E_RNA) where: Base-Base interactions energy: -434.079 where: short stacking energy: -170.145 Base-Backbone interact. energy: 0.099 local terms energy: -162.922412 where: bonds (distance) C4'-P energy: -30.764 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -18.237 tors. eta vs tors. theta energy: -52.192 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: 2 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -600.101134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.101134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.167882 (E_RNA) where: Base-Base interactions energy: -442.763 where: short stacking energy: -173.579 Base-Backbone interact. energy: -0.165 local terms energy: -157.239643 where: bonds (distance) C4'-P energy: -24.586 bonds (distance) P-C4' energy: -22.328 flat angles C4'-P-C4' energy: -34.018 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -50.221 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: 3, replica: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -586.818869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.818869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.298108 (E_RNA) where: Base-Base interactions energy: -425.837 where: short stacking energy: -163.307 Base-Backbone interact. energy: -0.000 local terms energy: -161.460469 where: bonds (distance) C4'-P energy: -31.087 bonds (distance) P-C4' energy: -23.941 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -25.979 tors. eta vs tors. theta energy: -49.602 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: 450 Temperature: 1.050000 Total energy: -576.896580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.896580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.278165 (E_RNA) where: Base-Base interactions energy: -420.029 where: short stacking energy: -162.554 Base-Backbone interact. energy: -0.000 local terms energy: -159.971955 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -26.725 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.723 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -571.689990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.689990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.765818 (E_RNA) where: Base-Base interactions energy: -427.991 where: short stacking energy: -166.629 Base-Backbone interact. energy: -0.043 local terms energy: -144.137572 where: bonds (distance) C4'-P energy: -19.127 bonds (distance) P-C4' energy: -23.256 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -23.883 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 0.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.406 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -553.179370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.179370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.585437 (E_RNA) where: Base-Base interactions energy: -405.143 where: short stacking energy: -154.937 Base-Backbone interact. energy: -0.002 local terms energy: -148.440451 where: bonds (distance) C4'-P energy: -22.822 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -47.807 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -548.032878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.032878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.381393 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -156.887 Base-Backbone interact. energy: -0.002 local terms energy: -139.561628 where: bonds (distance) C4'-P energy: -15.532 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -20.598 tors. eta vs tors. theta energy: -47.227 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -521.409340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.409340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.360746 (E_RNA) where: Base-Base interactions energy: -391.494 where: short stacking energy: -146.116 Base-Backbone interact. energy: -0.003 local terms energy: -131.752995 where: bonds (distance) C4'-P energy: -9.093 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -46.257 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -522.228989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.228989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.899262 (E_RNA) where: Base-Base interactions energy: -399.733 where: short stacking energy: -144.756 Base-Backbone interact. energy: -0.002 local terms energy: -123.164432 where: bonds (distance) C4'-P energy: -19.001 bonds (distance) P-C4' energy: -17.877 flat angles C4'-P-C4' energy: -29.148 flat angles P-C4'-P energy: -14.563 tors. eta vs tors. theta energy: -42.575 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: 10, replica: 10 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -460.790937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.790937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.049813 (E_RNA) where: Base-Base interactions energy: -343.547 where: short stacking energy: -123.060 Base-Backbone interact. energy: -0.093 local terms energy: -120.409584 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -15.999 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -15.615 tors. eta vs tors. theta energy: -32.886 Dist. restrs. and SS energy: 3.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -607.644346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.644346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.792583 (E_RNA) where: Base-Base interactions energy: -446.349 where: short stacking energy: -172.587 Base-Backbone interact. energy: -0.000 local terms energy: -161.443515 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -35.703 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -50.148 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: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -587.672773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.672773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.816446 (E_RNA) where: Base-Base interactions energy: -423.559 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.001 local terms energy: -164.255705 where: bonds (distance) C4'-P energy: -27.568 bonds (distance) P-C4' energy: -32.672 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.101 tors. eta vs tors. theta energy: -48.731 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: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -581.682404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.682404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.794540 (E_RNA) where: Base-Base interactions energy: -419.809 where: short stacking energy: -159.638 Base-Backbone interact. energy: -0.008 local terms energy: -161.977474 where: bonds (distance) C4'-P energy: -26.409 bonds (distance) P-C4' energy: -30.001 flat angles C4'-P-C4' energy: -31.368 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -49.928 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: 4, replica: 3 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -581.463936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.463936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.636425 (E_RNA) where: Base-Base interactions energy: -420.042 where: short stacking energy: -161.868 Base-Backbone interact. energy: -0.001 local terms energy: -161.750013 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -28.798 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -25.043 tors. eta vs tors. theta energy: -49.586 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -558.923452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.923452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.330346 (E_RNA) where: Base-Base interactions energy: -407.962 where: short stacking energy: -154.558 Base-Backbone interact. energy: -0.002 local terms energy: -151.367071 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -26.364 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -48.689 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -557.965821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.965821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.322140 (E_RNA) where: Base-Base interactions energy: -412.570 where: short stacking energy: -155.649 Base-Backbone interact. energy: -0.219 local terms energy: -145.533857 where: bonds (distance) C4'-P energy: -22.642 bonds (distance) P-C4' energy: -25.209 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -48.439 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: 451 Temperature: 1.200000 Total energy: -552.147120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.147120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.644004 (E_RNA) where: Base-Base interactions energy: -414.071 where: short stacking energy: -161.840 Base-Backbone interact. energy: -0.044 local terms energy: -138.528912 where: bonds (distance) C4'-P energy: -20.820 bonds (distance) P-C4' energy: -20.022 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -46.955 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: 8, replica: 8 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -527.470828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.470828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.238587 (E_RNA) where: Base-Base interactions energy: -390.401 where: short stacking energy: -148.001 Base-Backbone interact. energy: -0.012 local terms energy: -137.826076 where: bonds (distance) C4'-P energy: -16.344 bonds (distance) P-C4' energy: -25.266 flat angles C4'-P-C4' energy: -31.361 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -45.574 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: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -523.231400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.231400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.788766 (E_RNA) where: Base-Base interactions energy: -390.416 where: short stacking energy: -149.505 Base-Backbone interact. energy: -0.600 local terms energy: -133.063558 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -20.059 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -42.618 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.290 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -457.596371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.596371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.209717 (E_RNA) where: Base-Base interactions energy: -337.978 where: short stacking energy: -127.226 Base-Backbone interact. energy: -0.022 local terms energy: -123.209603 where: bonds (distance) C4'-P energy: -11.352 bonds (distance) P-C4' energy: -26.271 flat angles C4'-P-C4' energy: -29.072 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -35.410 Dist. restrs. and SS energy: 3.613 (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: 452 Temperature: 0.900000 Total energy: -597.293014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.293014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.853567 (E_RNA) where: Base-Base interactions energy: -435.748 where: short stacking energy: -169.957 Base-Backbone interact. energy: -0.001 local terms energy: -162.104307 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -19.930 tors. eta vs tors. theta energy: -51.676 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: 7 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -589.493556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.493556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.528728 (E_RNA) where: Base-Base interactions energy: -430.120 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.002 local terms energy: -159.406818 where: bonds (distance) C4'-P energy: -27.509 bonds (distance) P-C4' energy: -28.571 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -593.112059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.112059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.287576 (E_RNA) where: Base-Base interactions energy: -425.321 where: short stacking energy: -163.613 Base-Backbone interact. energy: -0.002 local terms energy: -168.497438 where: bonds (distance) C4'-P energy: -25.620 bonds (distance) P-C4' energy: -33.116 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -25.807 tors. eta vs tors. theta energy: -52.208 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.532 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -574.857835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.857835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.204880 (E_RNA) where: Base-Base interactions energy: -422.113 where: short stacking energy: -158.474 Base-Backbone interact. energy: -0.043 local terms energy: -153.062594 where: bonds (distance) C4'-P energy: -28.040 bonds (distance) P-C4' energy: -25.575 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -47.936 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.013 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -576.401373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.401373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.685300 (E_RNA) where: Base-Base interactions energy: -420.637 where: short stacking energy: -167.665 Base-Backbone interact. energy: -0.123 local terms energy: -155.925822 where: bonds (distance) C4'-P energy: -16.310 bonds (distance) P-C4' energy: -31.211 flat angles C4'-P-C4' energy: -34.372 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -48.696 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: 452 Temperature: 1.150000 Total energy: -564.906687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.906687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.224742 (E_RNA) where: Base-Base interactions energy: -412.787 where: short stacking energy: -159.338 Base-Backbone interact. energy: -0.002 local terms energy: -152.435367 where: bonds (distance) C4'-P energy: -28.103 bonds (distance) P-C4' energy: -28.997 flat angles C4'-P-C4' energy: -27.587 flat angles P-C4'-P energy: -18.288 tors. eta vs tors. theta energy: -49.459 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -542.699095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.699095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.001838 (E_RNA) where: Base-Base interactions energy: -397.394 where: short stacking energy: -151.023 Base-Backbone interact. energy: -0.303 local terms energy: -145.304538 where: bonds (distance) C4'-P energy: -28.607 bonds (distance) P-C4' energy: -28.130 flat angles C4'-P-C4' energy: -23.327 flat angles P-C4'-P energy: -17.406 tors. eta vs tors. theta energy: -47.835 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -549.112964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.112964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.840730 (E_RNA) where: Base-Base interactions energy: -405.237 where: short stacking energy: -156.280 Base-Backbone interact. energy: -0.002 local terms energy: -144.601995 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -28.406 flat angles C4'-P-C4' energy: -26.356 flat angles P-C4'-P energy: -20.480 tors. eta vs tors. theta energy: -48.710 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: 1 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -514.638902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.638902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.423619 (E_RNA) where: Base-Base interactions energy: -370.039 where: short stacking energy: -133.802 Base-Backbone interact. energy: -0.009 local terms energy: -147.375349 where: bonds (distance) C4'-P energy: -26.993 bonds (distance) P-C4' energy: -29.770 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -17.252 tors. eta vs tors. theta energy: -39.538 Dist. restrs. and SS energy: 2.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -474.325437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.325437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.174839 (E_RNA) where: Base-Base interactions energy: -360.998 where: short stacking energy: -124.138 Base-Backbone interact. energy: -0.681 local terms energy: -113.495705 where: bonds (distance) C4'-P energy: -14.805 bonds (distance) P-C4' energy: -23.447 flat angles C4'-P-C4' energy: -22.570 flat angles P-C4'-P energy: -17.680 tors. eta vs tors. theta energy: -34.993 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) out arg RESULTS//1/ID_150-0343b57d_01 DONE DONE DONE DONE