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_10-45a44156/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_10-45a44156/inputs/seq.fa: 2 curr_seq: _CUCUUCUUUUUUCUUCUAGUC_ curr_seq: _GACUAGAAGAAAAAAGAAGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCUUCUUUUUUCUUCUAGUC chainId: B, chainSeq: GACUAGAAGAAAAAAGAAGAG 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_10-45a44156/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_10-45a44156/inputs/seq.fa: 2 curr_seq: _CUCUUCUUUUUUCUUCUAGUC_ curr_seq: _GACUAGAAGAAAAAAGAAGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCUUCUUUUUUCUUCUAGUC chainId: B, chainSeq: GACUAGAAGAAAAAAGAAGAG 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_10-45a44156/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_10-45a44156/inputs/seq.fa: 2 curr_seq: _CUCUUCUUUUUUCUUCUAGUC_ curr_seq: _GACUAGAAGAAAAAAGAAGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCUUCUUUUUUCUUCUAGUC chainId: B, chainSeq: GACUAGAAGAAAAAAGAAGAG 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_10-45a44156/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_10-45a44156/inputs/seq.fa: 2 curr_seq: _CUCUUCUUUUUUCUUCUAGUC_ curr_seq: _GACUAGAAGAAAAAAGAAGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCUUCUUUUUUCUUCUAGUC chainId: B, chainSeq: GACUAGAAGAAAAAAGAAGAG 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_10-45a44156/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_10-45a44156/inputs/seq.fa: 2 curr_seq: _CUCUUCUUUUUUCUUCUAGUC_ curr_seq: _GACUAGAAGAAAAAAGAAGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCUUCUUUUUUCUUCUAGUC chainId: B, chainSeq: GACUAGAAGAAAAAAGAAGAG 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_10-45a44156/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_10-45a44156/inputs/seq.fa: 2 curr_seq: _CUCUUCUUUUUUCUUCUAGUC_ curr_seq: _GACUAGAAGAAAAAAGAAGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCUUCUUUUUUCUUCUAGUC chainId: B, chainSeq: GACUAGAAGAAAAAAGAAGAG 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_10-45a44156/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_10-45a44156/inputs/seq.fa: 2 curr_seq: _CUCUUCUUUUUUCUUCUAGUC_ curr_seq: _GACUAGAAGAAAAAAGAAGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCUUCUUUUUUCUUCUAGUC chainId: B, chainSeq: GACUAGAAGAAAAAAGAAGAG 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_10-45a44156/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_10-45a44156/inputs/seq.fa: 2 curr_seq: _CUCUUCUUUUUUCUUCUAGUC_ curr_seq: _GACUAGAAGAAAAAAGAAGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCUUCUUUUUUCUUCUAGUC chainId: B, chainSeq: GACUAGAAGAAAAAAGAAGAG 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_10-45a44156/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_10-45a44156/inputs/seq.fa: 2 curr_seq: _CUCUUCUUUUUUCUUCUAGUC_ curr_seq: _GACUAGAAGAAAAAAGAAGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCUUCUUUUUUCUUCUAGUC chainId: B, chainSeq: GACUAGAAGAAAAAAGAAGAG 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_10-45a44156/inputs/seq.fa first_line: R R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/ID_10-45a44156/inputs/seq.fa: 2 curr_seq: _CUCUUCUUUUUUCUUCUAGUC_ curr_seq: _GACUAGAAGAAAAAAGAAGAG_ chainIds_rna: _AB_, chainIds_protein: __ chainId: A, chainSeq: CUCUUCUUUUUUCUUCUAGUC chainId: B, chainSeq: GACUAGAAGAAAAAAGAAGAG 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: 652.823942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.823942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.999933 (E_RNA) where: Base-Base interactions energy: 0.912 where: short stacking energy: 0.912 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: 751.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.359 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 652.823942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.823942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.999933 (E_RNA) where: Base-Base interactions energy: 0.912 where: short stacking energy: 0.912 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: 751.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.359 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 652.823942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.823942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.999933 (E_RNA) where: Base-Base interactions energy: 0.912 where: short stacking energy: 0.912 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: 751.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.359 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 652.823942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.823942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.999933 (E_RNA) where: Base-Base interactions energy: 0.912 where: short stacking energy: 0.912 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: 751.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.359 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: 652.823942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.823942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.999933 (E_RNA) where: Base-Base interactions energy: 0.912 where: short stacking energy: 0.912 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: 751.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.359 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 652.823942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.823942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.999933 (E_RNA) where: Base-Base interactions energy: 0.912 where: short stacking energy: 0.912 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: 751.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.359 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 652.823942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.823942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.999933 (E_RNA) where: Base-Base interactions energy: 0.912 where: short stacking energy: 0.912 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: 751.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.359 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 652.823942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.823942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.999933 (E_RNA) where: Base-Base interactions energy: 0.912 where: short stacking energy: 0.912 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: 751.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.359 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 652.823942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.823942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.999933 (E_RNA) where: Base-Base interactions energy: 0.912 where: short stacking energy: 0.912 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: 751.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.359 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 652.823942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 652.823942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -98.999933 (E_RNA) where: Base-Base interactions energy: 0.912 where: short stacking energy: 0.912 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: 751.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 64.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -328.204929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.204929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.375860 (E_RNA) where: Base-Base interactions energy: -227.798 where: short stacking energy: -81.698 Base-Backbone interact. energy: -0.276 local terms energy: -118.302522 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -21.306 flat angles C4'-P-C4' energy: -24.008 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -21.770 Dist. restrs. and SS energy: 18.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -330.554394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.554394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.855611 (E_RNA) where: Base-Base interactions energy: -231.737 where: short stacking energy: -57.805 Base-Backbone interact. energy: -0.277 local terms energy: -104.840882 where: bonds (distance) C4'-P energy: -19.243 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -25.972 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -20.051 Dist. restrs. and SS energy: 6.301 (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: 2 Temperature: 1.000000 Total energy: -351.109109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.109109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.547718 (E_RNA) where: Base-Base interactions energy: -253.429 where: short stacking energy: -70.771 Base-Backbone interact. energy: -0.090 local terms energy: -104.707511 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -19.485 flat angles P-C4'-P energy: -13.794 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.679 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -312.510869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.510869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.264949 (E_RNA) where: Base-Base interactions energy: -213.140 where: short stacking energy: -58.329 Base-Backbone interact. energy: -0.392 local terms energy: -110.732772 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -29.865 flat angles C4'-P-C4' energy: -21.510 flat angles P-C4'-P energy: -15.274 tors. eta vs tors. theta energy: -21.044 Dist. restrs. and SS energy: 11.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -346.161979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.161979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.959855 (E_RNA) where: Base-Base interactions energy: -249.628 where: short stacking energy: -80.254 Base-Backbone interact. energy: -0.199 local terms energy: -100.510065 where: bonds (distance) C4'-P energy: -19.526 bonds (distance) P-C4' energy: -23.102 flat angles C4'-P-C4' energy: -23.084 flat angles P-C4'-P energy: -13.465 tors. eta vs tors. theta energy: -21.333 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -326.877332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.877332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.695864 (E_RNA) where: Base-Base interactions energy: -231.644 where: short stacking energy: -82.282 Base-Backbone interact. energy: -0.016 local terms energy: -102.036070 where: bonds (distance) C4'-P energy: -23.289 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -29.387 flat angles P-C4'-P energy: -6.806 tors. eta vs tors. theta energy: -17.958 Dist. restrs. and SS energy: 6.819 (S_DIST_RNA) chem. 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: -326.640211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.640211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.871061 (E_RNA) where: Base-Base interactions energy: -249.887 where: short stacking energy: -79.935 Base-Backbone interact. energy: -0.014 local terms energy: -84.991299 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -20.536 flat angles P-C4'-P energy: -3.401 tors. eta vs tors. theta energy: -23.581 Dist. restrs. and SS energy: 7.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -305.081441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.081441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.299685 (E_RNA) where: Base-Base interactions energy: -199.815 where: short stacking energy: -77.574 Base-Backbone interact. energy: 0.821 local terms energy: -120.447485 where: bonds (distance) C4'-P energy: -25.978 bonds (distance) P-C4' energy: -28.009 flat angles C4'-P-C4' energy: -24.786 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -26.782 Dist. restrs. and SS energy: 14.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.142 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -273.127357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.127357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.398186 (E_RNA) where: Base-Base interactions energy: -209.837 where: short stacking energy: -66.105 Base-Backbone interact. energy: -0.516 local terms energy: -79.045357 where: bonds (distance) C4'-P energy: -27.062 bonds (distance) P-C4' energy: -16.371 flat angles C4'-P-C4' energy: -1.773 flat angles P-C4'-P energy: -13.597 tors. eta vs tors. theta energy: -20.242 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -303.472132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.472132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.777494 (E_RNA) where: Base-Base interactions energy: -217.675 where: short stacking energy: -78.252 Base-Backbone interact. energy: -0.286 local terms energy: -97.816025 where: bonds (distance) C4'-P energy: -20.819 bonds (distance) P-C4' energy: -17.913 flat angles C4'-P-C4' energy: -22.617 flat angles P-C4'-P energy: -9.291 tors. eta vs tors. theta energy: -27.175 Dist. restrs. and SS energy: 12.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -381.387781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.387781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.370357 (E_RNA) where: Base-Base interactions energy: -270.482 where: short stacking energy: -77.107 Base-Backbone interact. energy: -0.017 local terms energy: -121.871992 where: bonds (distance) C4'-P energy: -26.724 bonds (distance) P-C4' energy: -26.454 flat angles C4'-P-C4' energy: -32.189 flat angles P-C4'-P energy: -13.478 tors. eta vs tors. theta energy: -23.028 Dist. restrs. and SS energy: 10.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -362.443076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.443076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.565558 (E_RNA) where: Base-Base interactions energy: -262.623 where: short stacking energy: -77.057 Base-Backbone interact. energy: -0.170 local terms energy: -110.717265 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -29.018 flat angles C4'-P-C4' energy: -23.692 flat angles P-C4'-P energy: -15.822 tors. eta vs tors. theta energy: -16.116 Dist. restrs. and SS energy: 10.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.944 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -371.799999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.799999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.726308 (E_RNA) where: Base-Base interactions energy: -275.920 where: short stacking energy: -82.760 Base-Backbone interact. energy: -0.174 local terms energy: -105.498983 where: bonds (distance) C4'-P energy: -32.048 bonds (distance) P-C4' energy: -22.348 flat angles C4'-P-C4' energy: -20.601 flat angles P-C4'-P energy: -11.702 tors. eta vs tors. theta energy: -18.800 Dist. restrs. and SS energy: 8.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.866 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -383.962635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.962635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.816174 (E_RNA) where: Base-Base interactions energy: -281.901 where: short stacking energy: -86.739 Base-Backbone interact. energy: -0.783 local terms energy: -105.132134 where: bonds (distance) C4'-P energy: -23.193 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -20.257 flat angles P-C4'-P energy: -11.272 tors. eta vs tors. theta energy: -25.687 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: 5, replica: 4 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -326.137119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.137119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.562004 (E_RNA) where: Base-Base interactions energy: -235.142 where: short stacking energy: -84.801 Base-Backbone interact. energy: -0.210 local terms energy: -105.210263 where: bonds (distance) C4'-P energy: -20.210 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -24.755 flat angles P-C4'-P energy: -10.692 tors. eta vs tors. theta energy: -23.453 Dist. restrs. and SS energy: 14.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -433.811972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.811972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.629038 (E_RNA) where: Base-Base interactions energy: -315.891 where: short stacking energy: -114.492 Base-Backbone interact. energy: -0.036 local terms energy: -121.701761 where: bonds (distance) C4'-P energy: -25.289 bonds (distance) P-C4' energy: -25.798 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -16.547 tors. eta vs tors. theta energy: -32.229 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -369.181615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.181615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.370401 (E_RNA) where: Base-Base interactions energy: -258.986 where: short stacking energy: -90.094 Base-Backbone interact. energy: -0.210 local terms energy: -119.552393 where: bonds (distance) C4'-P energy: -26.478 bonds (distance) P-C4' energy: -28.759 flat angles C4'-P-C4' energy: -22.569 flat angles P-C4'-P energy: -13.080 tors. eta vs tors. theta energy: -28.666 Dist. restrs. and SS energy: 9.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.377 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -341.360790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.360790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.047808 (E_RNA) where: Base-Base interactions energy: -256.960 where: short stacking energy: -75.914 Base-Backbone interact. energy: -0.470 local terms energy: -96.618026 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -29.025 flat angles C4'-P-C4' energy: -9.510 flat angles P-C4'-P energy: -7.666 tors. eta vs tors. theta energy: -26.046 Dist. restrs. and SS energy: 12.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -279.760535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.760535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.129236 (E_RNA) where: Base-Base interactions energy: -200.498 where: short stacking energy: -64.943 Base-Backbone interact. energy: -1.215 local terms energy: -93.416545 where: bonds (distance) C4'-P energy: -16.113 bonds (distance) P-C4' energy: -27.933 flat angles C4'-P-C4' energy: -17.140 flat angles P-C4'-P energy: -13.905 tors. eta vs tors. theta energy: -18.325 Dist. restrs. and SS energy: 15.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -311.948244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.948244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.304209 (E_RNA) where: Base-Base interactions energy: -232.177 where: short stacking energy: -76.740 Base-Backbone interact. energy: -0.587 local terms energy: -100.938316 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -19.846 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -20.226 Dist. restrs. and SS energy: 18.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.398 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -392.878816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.878816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.953983 (E_RNA) where: Base-Base interactions energy: -282.018 where: short stacking energy: -87.327 Base-Backbone interact. energy: 1.541 local terms energy: -116.477069 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -21.847 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -23.336 Dist. restrs. and SS energy: 4.075 (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: 4 Temperature: 0.950000 Total energy: -368.698745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.698745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.680267 (E_RNA) where: Base-Base interactions energy: -274.561 where: short stacking energy: -81.058 Base-Backbone interact. energy: -0.380 local terms energy: -100.860190 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -7.933 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -22.404 Dist. restrs. and SS energy: 6.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.121 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -413.804678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.804678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.299175 (E_RNA) where: Base-Base interactions energy: -296.402 where: short stacking energy: -99.407 Base-Backbone interact. energy: -0.070 local terms energy: -121.826451 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -31.439 flat angles C4'-P-C4' energy: -24.387 flat angles P-C4'-P energy: -8.943 tors. eta vs tors. theta energy: -26.822 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: 4, replica: 3 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -364.843253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.843253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.055628 (E_RNA) where: Base-Base interactions energy: -248.140 where: short stacking energy: -77.027 Base-Backbone interact. energy: -0.208 local terms energy: -123.707610 where: bonds (distance) C4'-P energy: -29.901 bonds (distance) P-C4' energy: -27.093 flat angles C4'-P-C4' energy: -24.987 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 7.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -448.755552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.755552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.647912 (E_RNA) where: Base-Base interactions energy: -339.697 where: short stacking energy: -119.457 Base-Backbone interact. energy: -0.186 local terms energy: -112.764631 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -15.841 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -31.397 Dist. restrs. and SS energy: 3.892 (S_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: -300.117525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.117525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.346215 (E_RNA) where: Base-Base interactions energy: -219.308 where: short stacking energy: -83.434 Base-Backbone interact. energy: -0.171 local terms energy: -93.443848 where: bonds (distance) C4'-P energy: -19.188 bonds (distance) P-C4' energy: -20.260 flat angles C4'-P-C4' energy: -17.798 flat angles P-C4'-P energy: -14.960 tors. eta vs tors. theta energy: -21.238 Dist. restrs. and SS energy: 12.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.576 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -354.800254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.800254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.593186 (E_RNA) where: Base-Base interactions energy: -258.184 where: short stacking energy: -89.768 Base-Backbone interact. energy: -0.085 local terms energy: -111.573700 where: bonds (distance) C4'-P energy: -18.167 bonds (distance) P-C4' energy: -30.217 flat angles C4'-P-C4' energy: -19.336 flat angles P-C4'-P energy: -18.721 tors. eta vs tors. theta energy: -25.132 Dist. restrs. and SS energy: 12.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.250 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -364.147642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.147642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.447123 (E_RNA) where: Base-Base interactions energy: -254.457 where: short stacking energy: -94.199 Base-Backbone interact. energy: -0.989 local terms energy: -121.001069 where: bonds (distance) C4'-P energy: -26.798 bonds (distance) P-C4' energy: -26.002 flat angles C4'-P-C4' energy: -22.428 flat angles P-C4'-P energy: -12.789 tors. eta vs tors. theta energy: -32.985 Dist. restrs. and SS energy: 12.299 (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: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -340.727554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.727554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.148127 (E_RNA) where: Base-Base interactions energy: -244.562 where: short stacking energy: -89.830 Base-Backbone interact. energy: -0.865 local terms energy: -106.721813 where: bonds (distance) C4'-P energy: -22.169 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -10.337 tors. eta vs tors. theta energy: -28.389 Dist. restrs. and SS energy: 11.421 (S_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: -316.931296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.931296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.691861 (E_RNA) where: Base-Base interactions energy: -229.035 where: short stacking energy: -76.795 Base-Backbone interact. energy: -0.030 local terms energy: -99.263585 where: bonds (distance) C4'-P energy: -25.658 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -16.281 flat angles P-C4'-P energy: -9.909 tors. eta vs tors. theta energy: -20.352 Dist. restrs. and SS energy: 9.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.637 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -436.999999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.999999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.705680 (E_RNA) where: Base-Base interactions energy: -308.564 where: short stacking energy: -96.806 Base-Backbone interact. energy: 1.064 local terms energy: -133.205866 where: bonds (distance) C4'-P energy: -29.337 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -21.949 tors. eta vs tors. theta energy: -28.624 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: 2, replica: 5 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -416.883421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.883421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.338885 (E_RNA) where: Base-Base interactions energy: -294.245 where: short stacking energy: -105.361 Base-Backbone interact. energy: -0.793 local terms energy: -126.601451 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -29.802 flat angles C4'-P-C4' energy: -25.718 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -25.830 Dist. restrs. and SS energy: 4.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.300 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -375.901346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.901346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.678709 (E_RNA) where: Base-Base interactions energy: -267.409 where: short stacking energy: -82.875 Base-Backbone interact. energy: -0.993 local terms energy: -117.658090 where: bonds (distance) C4'-P energy: -22.809 bonds (distance) P-C4' energy: -28.083 flat angles C4'-P-C4' energy: -29.517 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -23.879 Dist. restrs. and SS energy: 8.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.381 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -466.925171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.925171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.535279 (E_RNA) where: Base-Base interactions energy: -336.231 where: short stacking energy: -118.866 Base-Backbone interact. energy: -0.416 local terms energy: -131.888417 where: bonds (distance) C4'-P energy: -31.773 bonds (distance) P-C4' energy: -20.008 flat angles C4'-P-C4' energy: -26.308 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -34.186 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -371.198489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.198489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.073007 (E_RNA) where: Base-Base interactions energy: -271.230 where: short stacking energy: -79.786 Base-Backbone interact. energy: -0.120 local terms energy: -103.723321 where: bonds (distance) C4'-P energy: -19.076 bonds (distance) P-C4' energy: -28.191 flat angles C4'-P-C4' energy: -21.114 flat angles P-C4'-P energy: -13.212 tors. eta vs tors. theta energy: -22.131 Dist. restrs. and SS energy: 3.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -380.133227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.133227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.773237 (E_RNA) where: Base-Base interactions energy: -291.268 where: short stacking energy: -99.471 Base-Backbone interact. energy: -0.133 local terms energy: -96.371808 where: bonds (distance) C4'-P energy: -23.682 bonds (distance) P-C4' energy: -21.695 flat angles C4'-P-C4' energy: -21.179 flat angles P-C4'-P energy: -9.782 tors. eta vs tors. theta energy: -20.033 Dist. restrs. and SS energy: 7.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -300.583753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.583753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.263917 (E_RNA) where: Base-Base interactions energy: -209.094 where: short stacking energy: -75.544 Base-Backbone interact. energy: -0.120 local terms energy: -103.952835 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -31.250 flat angles C4'-P-C4' energy: -14.545 flat angles P-C4'-P energy: -12.741 tors. eta vs tors. theta energy: -20.534 Dist. restrs. and SS energy: 11.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.903 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -413.190120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.190120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.514872 (E_RNA) where: Base-Base interactions energy: -304.486 where: short stacking energy: -109.279 Base-Backbone interact. energy: -1.001 local terms energy: -118.027492 where: bonds (distance) C4'-P energy: -23.368 bonds (distance) P-C4' energy: -25.238 flat angles C4'-P-C4' energy: -22.288 flat angles P-C4'-P energy: -12.222 tors. eta vs tors. theta energy: -34.912 Dist. restrs. and SS energy: 10.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -391.673471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.673471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.779585 (E_RNA) where: Base-Base interactions energy: -293.179 where: short stacking energy: -101.265 Base-Backbone interact. energy: -0.901 local terms energy: -107.699170 where: bonds (distance) C4'-P energy: -15.827 bonds (distance) P-C4' energy: -29.187 flat angles C4'-P-C4' energy: -17.985 flat angles P-C4'-P energy: -19.378 tors. eta vs tors. theta energy: -25.323 Dist. restrs. and SS energy: 10.106 (S_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: -308.659885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.659885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.502272 (E_RNA) where: Base-Base interactions energy: -225.659 where: short stacking energy: -71.544 Base-Backbone interact. energy: -0.091 local terms energy: -97.041891 where: bonds (distance) C4'-P energy: -21.311 bonds (distance) P-C4' energy: -18.038 flat angles C4'-P-C4' energy: -18.380 flat angles P-C4'-P energy: -13.948 tors. eta vs tors. theta energy: -25.365 Dist. restrs. and SS energy: 11.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.290 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -447.871609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.871609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.378911 (E_RNA) where: Base-Base interactions energy: -323.598 where: short stacking energy: -116.820 Base-Backbone interact. energy: -0.241 local terms energy: -134.299626 where: bonds (distance) C4'-P energy: -23.172 bonds (distance) P-C4' energy: -27.788 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -17.321 tors. eta vs tors. theta energy: -32.751 Dist. restrs. and SS energy: 8.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.760 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -421.943271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.943271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.572450 (E_RNA) where: Base-Base interactions energy: -313.656 where: short stacking energy: -116.234 Base-Backbone interact. energy: -0.248 local terms energy: -117.668921 where: bonds (distance) C4'-P energy: -27.981 bonds (distance) P-C4' energy: -29.346 flat angles C4'-P-C4' energy: -16.461 flat angles P-C4'-P energy: -11.588 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 9.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -465.799525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.799525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.334006 (E_RNA) where: Base-Base interactions energy: -345.803 where: short stacking energy: -122.754 Base-Backbone interact. energy: -0.014 local terms energy: -121.517040 where: bonds (distance) C4'-P energy: -27.175 bonds (distance) P-C4' energy: -16.998 flat angles C4'-P-C4' energy: -21.354 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -358.804402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.804402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.803907 (E_RNA) where: Base-Base interactions energy: -257.601 where: short stacking energy: -88.704 Base-Backbone interact. energy: -0.197 local terms energy: -117.613737 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -28.709 flat angles C4'-P-C4' energy: -22.326 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -27.027 Dist. restrs. and SS energy: 14.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.608 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -395.874645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.874645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.820804 (E_RNA) where: Base-Base interactions energy: -294.219 where: short stacking energy: -93.877 Base-Backbone interact. energy: -0.510 local terms energy: -107.091634 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -16.477 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -22.155 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: 6, replica: 3 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -342.665256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.665256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.224692 (E_RNA) where: Base-Base interactions energy: -248.887 where: short stacking energy: -65.739 Base-Backbone interact. energy: 1.059 local terms energy: -97.396506 where: bonds (distance) C4'-P energy: -28.741 bonds (distance) P-C4' energy: -18.992 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -6.545 tors. eta vs tors. theta energy: -19.862 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -423.994383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.994383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.222626 (E_RNA) where: Base-Base interactions energy: -323.872 where: short stacking energy: -118.042 Base-Backbone interact. energy: 0.997 local terms energy: -108.347650 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -21.464 flat angles P-C4'-P energy: -8.145 tors. eta vs tors. theta energy: -33.300 Dist. restrs. and SS energy: 7.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -363.620127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.620127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.615430 (E_RNA) where: Base-Base interactions energy: -270.749 where: short stacking energy: -105.861 Base-Backbone interact. energy: -1.137 local terms energy: -104.729893 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -23.616 flat angles C4'-P-C4' energy: -20.052 flat angles P-C4'-P energy: -6.273 tors. eta vs tors. theta energy: -31.030 Dist. restrs. and SS energy: 12.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -436.362108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.362108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.402322 (E_RNA) where: Base-Base interactions energy: -317.029 where: short stacking energy: -107.261 Base-Backbone interact. energy: -0.300 local terms energy: -127.073144 where: bonds (distance) C4'-P energy: -21.902 bonds (distance) P-C4' energy: -19.967 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -36.386 Dist. restrs. and SS energy: 8.040 (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: 9 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -285.025514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.025514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.897649 (E_RNA) where: Base-Base interactions energy: -192.451 where: short stacking energy: -76.854 Base-Backbone interact. energy: -1.025 local terms energy: -107.421559 where: bonds (distance) C4'-P energy: -24.923 bonds (distance) P-C4' energy: -24.686 flat angles C4'-P-C4' energy: -14.441 flat angles P-C4'-P energy: -17.744 tors. eta vs tors. theta energy: -25.627 Dist. restrs. and SS energy: 15.872 (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: 1 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -443.492902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.492902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.014169 (E_RNA) where: Base-Base interactions energy: -316.290 where: short stacking energy: -114.805 Base-Backbone interact. energy: -0.020 local terms energy: -131.822036 where: bonds (distance) C4'-P energy: -23.977 bonds (distance) P-C4' energy: -28.872 flat angles C4'-P-C4' energy: -24.445 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -34.795 Dist. restrs. and SS energy: 4.521 (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: 7 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -482.854711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.854711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.473770 (E_RNA) where: Base-Base interactions energy: -347.116 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.782 local terms energy: -139.281802 where: bonds (distance) C4'-P energy: -19.259 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -30.996 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -37.010 Dist. restrs. and SS energy: 3.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.706 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -414.098301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.098301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.175407 (E_RNA) where: Base-Base interactions energy: -294.643 where: short stacking energy: -102.247 Base-Backbone interact. energy: -0.467 local terms energy: -127.064964 where: bonds (distance) C4'-P energy: -28.485 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -29.834 Dist. restrs. and SS energy: 8.077 (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: 6 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -383.889306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.889306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.061730 (E_RNA) where: Base-Base interactions energy: -279.896 where: short stacking energy: -102.916 Base-Backbone interact. energy: -0.775 local terms energy: -111.390564 where: bonds (distance) C4'-P energy: -26.760 bonds (distance) P-C4' energy: -21.630 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -12.551 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 8.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -416.507535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.507535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.367916 (E_RNA) where: Base-Base interactions energy: -312.305 where: short stacking energy: -97.462 Base-Backbone interact. energy: -0.724 local terms energy: -107.339377 where: bonds (distance) C4'-P energy: -24.720 bonds (distance) P-C4' energy: -24.056 flat angles C4'-P-C4' energy: -16.128 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -25.647 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -436.828517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.828517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.882689 (E_RNA) where: Base-Base interactions energy: -324.986 where: short stacking energy: -110.189 Base-Backbone interact. energy: -0.132 local terms energy: -118.765365 where: bonds (distance) C4'-P energy: -16.870 bonds (distance) P-C4' energy: -29.311 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -8.423 tors. eta vs tors. theta energy: -33.434 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -335.590644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.590644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.801274 (E_RNA) where: Base-Base interactions energy: -239.717 where: short stacking energy: -84.613 Base-Backbone interact. energy: -0.162 local terms energy: -105.921779 where: bonds (distance) C4'-P energy: -25.876 bonds (distance) P-C4' energy: -19.336 flat angles C4'-P-C4' energy: -23.826 flat angles P-C4'-P energy: -6.821 tors. eta vs tors. theta energy: -30.064 Dist. restrs. and SS energy: 10.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -426.957774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.957774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.487004 (E_RNA) where: Base-Base interactions energy: -304.986 where: short stacking energy: -107.066 Base-Backbone interact. energy: -0.297 local terms energy: -124.203479 where: bonds (distance) C4'-P energy: -20.545 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -25.067 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 2.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -356.294646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.294646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.084050 (E_RNA) where: Base-Base interactions energy: -259.575 where: short stacking energy: -109.352 Base-Backbone interact. energy: -1.257 local terms energy: -107.547182 where: bonds (distance) C4'-P energy: -18.423 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -14.998 tors. eta vs tors. theta energy: -29.639 Dist. restrs. and SS energy: 10.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.296 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -330.981186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.981186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.858898 (E_RNA) where: Base-Base interactions energy: -254.878 where: short stacking energy: -75.400 Base-Backbone interact. energy: 0.463 local terms energy: -86.443690 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -8.077 flat angles C4'-P-C4' energy: -23.817 flat angles P-C4'-P energy: -3.154 tors. eta vs tors. theta energy: -27.091 Dist. restrs. and SS energy: 9.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -487.295951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.295951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.649711 (E_RNA) where: Base-Base interactions energy: -357.406 where: short stacking energy: -129.284 Base-Backbone interact. energy: 0.537 local terms energy: -133.780282 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -25.689 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -15.267 tors. eta vs tors. theta energy: -39.261 Dist. restrs. and SS energy: 3.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -441.344995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.344995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.365912 (E_RNA) where: Base-Base interactions energy: -303.107 where: short stacking energy: -120.879 Base-Backbone interact. energy: 0.674 local terms energy: -142.932567 where: bonds (distance) C4'-P energy: -30.185 bonds (distance) P-C4' energy: -29.966 flat angles C4'-P-C4' energy: -29.452 flat angles P-C4'-P energy: -23.356 tors. eta vs tors. theta energy: -29.974 Dist. restrs. and SS energy: 4.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -414.681247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.681247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.109367 (E_RNA) where: Base-Base interactions energy: -307.053 where: short stacking energy: -106.906 Base-Backbone interact. energy: -0.359 local terms energy: -111.697390 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -20.451 flat angles P-C4'-P energy: -10.576 tors. eta vs tors. theta energy: -31.512 Dist. restrs. and SS energy: 4.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -412.397055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.397055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.547080 (E_RNA) where: Base-Base interactions energy: -304.019 where: short stacking energy: -107.167 Base-Backbone interact. energy: -0.260 local terms energy: -115.268669 where: bonds (distance) C4'-P energy: -25.895 bonds (distance) P-C4' energy: -26.856 flat angles C4'-P-C4' energy: -19.448 flat angles P-C4'-P energy: -16.130 tors. eta vs tors. theta energy: -26.941 Dist. restrs. and SS energy: 7.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -436.375588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.375588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.515518 (E_RNA) where: Base-Base interactions energy: -320.587 where: short stacking energy: -105.374 Base-Backbone interact. energy: -0.278 local terms energy: -119.650991 where: bonds (distance) C4'-P energy: -22.597 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -26.688 flat angles P-C4'-P energy: -10.739 tors. eta vs tors. theta energy: -31.983 Dist. restrs. and SS energy: 4.140 (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: 2 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -417.386288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.386288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.284490 (E_RNA) where: Base-Base interactions energy: -299.589 where: short stacking energy: -115.432 Base-Backbone interact. energy: -0.374 local terms energy: -124.321807 where: bonds (distance) C4'-P energy: -22.678 bonds (distance) P-C4' energy: -26.397 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.397 tors. eta vs tors. theta energy: -29.604 Dist. restrs. and SS energy: 6.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -438.187180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.187180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.571407 (E_RNA) where: Base-Base interactions energy: -320.782 where: short stacking energy: -117.572 Base-Backbone interact. energy: 0.122 local terms energy: -124.333216 where: bonds (distance) C4'-P energy: -16.714 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -23.482 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -35.852 Dist. restrs. and SS energy: 6.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.422 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -345.583309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.583309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.193499 (E_RNA) where: Base-Base interactions energy: -257.107 where: short stacking energy: -94.015 Base-Backbone interact. energy: -0.572 local terms energy: -101.514833 where: bonds (distance) C4'-P energy: -11.603 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -30.525 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -22.927 Dist. restrs. and SS energy: 13.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -372.551994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.551994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.506495 (E_RNA) where: Base-Base interactions energy: -276.115 where: short stacking energy: -100.200 Base-Backbone interact. energy: -0.774 local terms energy: -112.432187 where: bonds (distance) C4'-P energy: -16.864 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -20.622 flat angles P-C4'-P energy: -20.140 tors. eta vs tors. theta energy: -27.839 Dist. restrs. and SS energy: 15.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.815 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -317.161116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.161116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.483475 (E_RNA) where: Base-Base interactions energy: -237.664 where: short stacking energy: -72.621 Base-Backbone interact. energy: -0.180 local terms energy: -86.639427 where: bonds (distance) C4'-P energy: -19.063 bonds (distance) P-C4' energy: -21.072 flat angles C4'-P-C4' energy: -23.255 flat angles P-C4'-P energy: -8.936 tors. eta vs tors. theta energy: -14.314 Dist. restrs. and SS energy: 7.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -488.642072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.642072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.252347 (E_RNA) where: Base-Base interactions energy: -350.704 where: short stacking energy: -118.901 Base-Backbone interact. energy: -0.488 local terms energy: -140.060260 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -27.562 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -35.946 Dist. restrs. and SS energy: 2.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -448.233249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.233249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.782093 (E_RNA) where: Base-Base interactions energy: -316.203 where: short stacking energy: -115.483 Base-Backbone interact. energy: -0.056 local terms energy: -137.522707 where: bonds (distance) C4'-P energy: -27.253 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -30.750 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -32.702 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -411.647418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.647418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.385277 (E_RNA) where: Base-Base interactions energy: -296.073 where: short stacking energy: -107.034 Base-Backbone interact. energy: -0.572 local terms energy: -124.740841 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -21.611 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -20.585 tors. eta vs tors. theta energy: -27.356 Dist. restrs. and SS energy: 9.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -445.022754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.022754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.351672 (E_RNA) where: Base-Base interactions energy: -328.864 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.328 local terms energy: -123.158873 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -23.968 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -12.915 tors. eta vs tors. theta energy: -31.452 Dist. restrs. and SS energy: 7.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -404.380063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.380063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.600220 (E_RNA) where: Base-Base interactions energy: -312.150 where: short stacking energy: -109.573 Base-Backbone interact. energy: -0.198 local terms energy: -101.251656 where: bonds (distance) C4'-P energy: -23.623 bonds (distance) P-C4' energy: -21.615 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -9.379 tors. eta vs tors. theta energy: -24.027 Dist. restrs. and SS energy: 9.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -447.122035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.122035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.561338 (E_RNA) where: Base-Base interactions energy: -327.450 where: short stacking energy: -112.686 Base-Backbone interact. energy: 0.528 local terms energy: -127.639328 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -25.018 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -16.252 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 7.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -385.527460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.527460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.976141 (E_RNA) where: Base-Base interactions energy: -286.468 where: short stacking energy: -106.862 Base-Backbone interact. energy: -0.405 local terms energy: -110.102415 where: bonds (distance) C4'-P energy: -20.446 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -16.675 tors. eta vs tors. theta energy: -24.822 Dist. restrs. and SS energy: 11.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -359.362024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.362024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.688636 (E_RNA) where: Base-Base interactions energy: -258.629 where: short stacking energy: -85.145 Base-Backbone interact. energy: -0.234 local terms energy: -108.826158 where: bonds (distance) C4'-P energy: -22.252 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -20.842 flat angles P-C4'-P energy: -13.955 tors. eta vs tors. theta energy: -28.277 Dist. restrs. and SS energy: 8.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -365.632291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.632291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.998968 (E_RNA) where: Base-Base interactions energy: -270.640 where: short stacking energy: -99.594 Base-Backbone interact. energy: 2.233 local terms energy: -108.155105 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -23.289 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -10.654 tors. eta vs tors. theta energy: -29.258 Dist. restrs. and SS energy: 10.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -341.757261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.757261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.305409 (E_RNA) where: Base-Base interactions energy: -255.738 where: short stacking energy: -76.785 Base-Backbone interact. energy: -0.679 local terms energy: -92.889018 where: bonds (distance) C4'-P energy: -22.584 bonds (distance) P-C4' energy: -14.341 flat angles C4'-P-C4' energy: -20.794 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -23.062 Dist. restrs. and SS energy: 7.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -489.061894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.061894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.192277 (E_RNA) where: Base-Base interactions energy: -347.501 where: short stacking energy: -131.904 Base-Backbone interact. energy: -0.183 local terms energy: -144.508837 where: bonds (distance) C4'-P energy: -32.599 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -30.410 flat angles P-C4'-P energy: -14.601 tors. eta vs tors. theta energy: -38.042 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -439.831406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.831406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.470990 (E_RNA) where: Base-Base interactions energy: -318.862 where: short stacking energy: -109.337 Base-Backbone interact. energy: 0.989 local terms energy: -125.597670 where: bonds (distance) C4'-P energy: -28.115 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -24.691 flat angles P-C4'-P energy: -14.821 tors. eta vs tors. theta energy: -29.219 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: 3, replica: 10 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -475.821902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.821902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.341984 (E_RNA) where: Base-Base interactions energy: -346.291 where: short stacking energy: -126.565 Base-Backbone interact. energy: -0.134 local terms energy: -136.916360 where: bonds (distance) C4'-P energy: -25.578 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -30.656 Dist. restrs. and SS energy: 7.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -406.955403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.955403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.991961 (E_RNA) where: Base-Base interactions energy: -292.538 where: short stacking energy: -103.362 Base-Backbone interact. energy: -0.843 local terms energy: -122.610670 where: bonds (distance) C4'-P energy: -29.288 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -20.342 flat angles P-C4'-P energy: -21.123 tors. eta vs tors. theta energy: -27.014 Dist. restrs. and SS energy: 9.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -457.877718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.877718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.322251 (E_RNA) where: Base-Base interactions energy: -334.274 where: short stacking energy: -116.995 Base-Backbone interact. energy: -0.337 local terms energy: -126.710710 where: bonds (distance) C4'-P energy: -25.309 bonds (distance) P-C4' energy: -26.526 flat angles C4'-P-C4' energy: -22.784 flat angles P-C4'-P energy: -19.131 tors. eta vs tors. theta energy: -32.961 Dist. restrs. and SS energy: 3.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -418.985243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.985243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.054564 (E_RNA) where: Base-Base interactions energy: -319.734 where: short stacking energy: -117.285 Base-Backbone interact. energy: -0.166 local terms energy: -104.154590 where: bonds (distance) C4'-P energy: -14.179 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -22.423 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -28.197 Dist. restrs. and SS energy: 5.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -366.883274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.883274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.735396 (E_RNA) where: Base-Base interactions energy: -259.633 where: short stacking energy: -80.234 Base-Backbone interact. energy: -0.752 local terms energy: -116.349983 where: bonds (distance) C4'-P energy: -24.045 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -19.231 flat angles P-C4'-P energy: -18.863 tors. eta vs tors. theta energy: -25.798 Dist. restrs. and SS energy: 9.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -361.659459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.659459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.491788 (E_RNA) where: Base-Base interactions energy: -279.798 where: short stacking energy: -104.931 Base-Backbone interact. energy: -0.309 local terms energy: -96.385277 where: bonds (distance) C4'-P energy: -21.959 bonds (distance) P-C4' energy: -12.827 flat angles C4'-P-C4' energy: -16.994 flat angles P-C4'-P energy: -14.057 tors. eta vs tors. theta energy: -30.548 Dist. restrs. and SS energy: 14.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -345.782151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.782151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.150907 (E_RNA) where: Base-Base interactions energy: -255.956 where: short stacking energy: -92.069 Base-Backbone interact. energy: 0.405 local terms energy: -104.599755 where: bonds (distance) C4'-P energy: -25.238 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -26.021 flat angles P-C4'-P energy: -4.027 tors. eta vs tors. theta energy: -25.390 Dist. restrs. and SS energy: 14.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -433.043884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.043884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.058130 (E_RNA) where: Base-Base interactions energy: -307.730 where: short stacking energy: -109.231 Base-Backbone interact. energy: 0.756 local terms energy: -133.084271 where: bonds (distance) C4'-P energy: -28.536 bonds (distance) P-C4' energy: -28.637 flat angles C4'-P-C4' energy: -24.791 flat angles P-C4'-P energy: -14.758 tors. eta vs tors. theta energy: -36.361 Dist. restrs. and SS energy: 7.014 (S_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: 11 Temperature: 0.900000 Total energy: -481.823028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.823028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.221831 (E_RNA) where: Base-Base interactions energy: -350.880 where: short stacking energy: -127.552 Base-Backbone interact. energy: -0.144 local terms energy: -133.197924 where: bonds (distance) C4'-P energy: -25.897 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -23.967 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: -36.512 Dist. restrs. and SS energy: 2.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -482.861351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.861351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.800146 (E_RNA) where: Base-Base interactions energy: -350.651 where: short stacking energy: -121.323 Base-Backbone interact. energy: -0.455 local terms energy: -138.694377 where: bonds (distance) C4'-P energy: -25.705 bonds (distance) P-C4' energy: -31.992 flat angles C4'-P-C4' energy: -27.429 flat angles P-C4'-P energy: -20.985 tors. eta vs tors. theta energy: -32.583 Dist. restrs. and SS energy: 6.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -440.712054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.712054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.001021 (E_RNA) where: Base-Base interactions energy: -311.803 where: short stacking energy: -112.499 Base-Backbone interact. energy: -0.371 local terms energy: -135.827090 where: bonds (distance) C4'-P energy: -22.565 bonds (distance) P-C4' energy: -31.665 flat angles C4'-P-C4' energy: -28.016 flat angles P-C4'-P energy: -21.350 tors. eta vs tors. theta energy: -32.232 Dist. restrs. and SS energy: 7.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -459.491329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.491329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.099373 (E_RNA) where: Base-Base interactions energy: -332.908 where: short stacking energy: -113.545 Base-Backbone interact. energy: 0.259 local terms energy: -131.450989 where: bonds (distance) C4'-P energy: -23.276 bonds (distance) P-C4' energy: -22.791 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -17.345 tors. eta vs tors. theta energy: -36.175 Dist. restrs. and SS energy: 4.608 (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: 6 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -390.293461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.293461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.491749 (E_RNA) where: Base-Base interactions energy: -285.058 where: short stacking energy: -100.280 Base-Backbone interact. energy: -0.394 local terms energy: -113.039694 where: bonds (distance) C4'-P energy: -17.648 bonds (distance) P-C4' energy: -24.819 flat angles C4'-P-C4' energy: -23.541 flat angles P-C4'-P energy: -15.866 tors. eta vs tors. theta energy: -31.165 Dist. restrs. and SS energy: 8.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -413.496598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.496598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.373474 (E_RNA) where: Base-Base interactions energy: -306.621 where: short stacking energy: -115.742 Base-Backbone interact. energy: 0.005 local terms energy: -116.757271 where: bonds (distance) C4'-P energy: -28.905 bonds (distance) P-C4' energy: -28.156 flat angles C4'-P-C4' energy: -21.247 flat angles P-C4'-P energy: -11.711 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -439.124050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.124050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.447420 (E_RNA) where: Base-Base interactions energy: -330.576 where: short stacking energy: -124.587 Base-Backbone interact. energy: -0.445 local terms energy: -116.464153 where: bonds (distance) C4'-P energy: -19.941 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -24.248 flat angles P-C4'-P energy: -12.916 tors. eta vs tors. theta energy: -36.441 Dist. restrs. and SS energy: 8.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -382.646422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.646422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.641790 (E_RNA) where: Base-Base interactions energy: -285.985 where: short stacking energy: -104.759 Base-Backbone interact. energy: -0.197 local terms energy: -107.459932 where: bonds (distance) C4'-P energy: -14.325 bonds (distance) P-C4' energy: -24.969 flat angles C4'-P-C4' energy: -17.588 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -29.461 Dist. restrs. and SS energy: 10.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -327.269091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.269091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.965619 (E_RNA) where: Base-Base interactions energy: -229.994 where: short stacking energy: -67.449 Base-Backbone interact. energy: -1.032 local terms energy: -109.939926 where: bonds (distance) C4'-P energy: -25.721 bonds (distance) P-C4' energy: -27.108 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -17.337 tors. eta vs tors. theta energy: -15.897 Dist. restrs. and SS energy: 13.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -419.951707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.951707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.652674 (E_RNA) where: Base-Base interactions energy: -306.400 where: short stacking energy: -112.188 Base-Backbone interact. energy: -0.905 local terms energy: -118.347833 where: bonds (distance) C4'-P energy: -16.826 bonds (distance) P-C4' energy: -28.447 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -14.606 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -488.736107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.736107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.920459 (E_RNA) where: Base-Base interactions energy: -369.764 where: short stacking energy: -138.381 Base-Backbone interact. energy: 0.475 local terms energy: -126.631441 where: bonds (distance) C4'-P energy: -26.329 bonds (distance) P-C4' energy: -23.855 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -17.592 tors. eta vs tors. theta energy: -34.078 Dist. restrs. and SS energy: 7.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -486.336164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.336164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.605093 (E_RNA) where: Base-Base interactions energy: -354.492 where: short stacking energy: -132.325 Base-Backbone interact. energy: 1.243 local terms energy: -136.355574 where: bonds (distance) C4'-P energy: -24.464 bonds (distance) P-C4' energy: -26.688 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -18.709 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 3.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -471.698054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.698054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.527452 (E_RNA) where: Base-Base interactions energy: -332.694 where: short stacking energy: -124.000 Base-Backbone interact. energy: -0.633 local terms energy: -142.199939 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -28.809 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 3.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -431.546197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.546197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.537974 (E_RNA) where: Base-Base interactions energy: -308.635 where: short stacking energy: -110.974 Base-Backbone interact. energy: 1.284 local terms energy: -133.187422 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -29.335 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -15.947 tors. eta vs tors. theta energy: -35.411 Dist. restrs. and SS energy: 8.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -427.074835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.074835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.994782 (E_RNA) where: Base-Base interactions energy: -310.461 where: short stacking energy: -116.820 Base-Backbone interact. energy: -0.162 local terms energy: -126.371922 where: bonds (distance) C4'-P energy: -27.468 bonds (distance) P-C4' energy: -25.690 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -14.895 tors. eta vs tors. theta energy: -31.036 Dist. restrs. and SS energy: 9.920 (S_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: 12 Temperature: 1.150000 Total energy: -413.145264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.145264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.028927 (E_RNA) where: Base-Base interactions energy: -295.834 where: short stacking energy: -109.033 Base-Backbone interact. energy: 0.118 local terms energy: -127.858242 where: bonds (distance) C4'-P energy: -27.999 bonds (distance) P-C4' energy: -21.536 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -15.416 tors. eta vs tors. theta energy: -34.329 Dist. restrs. and SS energy: 8.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.545 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -438.043167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.043167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.786630 (E_RNA) where: Base-Base interactions energy: -318.098 where: short stacking energy: -111.034 Base-Backbone interact. energy: -1.390 local terms energy: -123.967120 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -20.442 flat angles C4'-P-C4' energy: -22.565 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -32.181 Dist. restrs. and SS energy: 4.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -446.993477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.993477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.045139 (E_RNA) where: Base-Base interactions energy: -335.344 where: short stacking energy: -124.690 Base-Backbone interact. energy: -0.071 local terms energy: -113.630301 where: bonds (distance) C4'-P energy: -13.114 bonds (distance) P-C4' energy: -25.379 flat angles C4'-P-C4' energy: -23.815 flat angles P-C4'-P energy: -15.759 tors. eta vs tors. theta energy: -35.564 Dist. restrs. and SS energy: 2.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -424.152043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.152043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.134525 (E_RNA) where: Base-Base interactions energy: -315.886 where: short stacking energy: -114.376 Base-Backbone interact. energy: -1.159 local terms energy: -112.089790 where: bonds (distance) C4'-P energy: -16.442 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -12.100 tors. eta vs tors. theta energy: -37.395 Dist. restrs. and SS energy: 4.982 (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: 9 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -275.121901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.121901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.009460 (E_RNA) where: Base-Base interactions energy: -202.616 where: short stacking energy: -82.697 Base-Backbone interact. energy: 4.014 local terms energy: -93.407006 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -21.754 flat angles C4'-P-C4' energy: -16.810 flat angles P-C4'-P energy: -10.498 tors. eta vs tors. theta energy: -19.415 Dist. restrs. and SS energy: 16.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -497.095553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.095553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.291898 (E_RNA) where: Base-Base interactions energy: -365.382 where: short stacking energy: -135.996 Base-Backbone interact. energy: -0.443 local terms energy: -139.467068 where: bonds (distance) C4'-P energy: -27.296 bonds (distance) P-C4' energy: -32.937 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -18.265 tors. eta vs tors. theta energy: -31.882 Dist. restrs. and SS energy: 8.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -474.841963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.841963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.305460 (E_RNA) where: Base-Base interactions energy: -344.476 where: short stacking energy: -119.235 Base-Backbone interact. energy: -1.066 local terms energy: -132.763481 where: bonds (distance) C4'-P energy: -22.524 bonds (distance) P-C4' energy: -27.526 flat angles C4'-P-C4' energy: -22.534 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -37.954 Dist. restrs. and SS energy: 3.463 (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: 7 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -481.496500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.496500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.229789 (E_RNA) where: Base-Base interactions energy: -347.147 where: short stacking energy: -135.704 Base-Backbone interact. energy: -0.368 local terms energy: -137.715401 where: bonds (distance) C4'-P energy: -25.079 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -26.651 flat angles P-C4'-P energy: -21.579 tors. eta vs tors. theta energy: -38.332 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: 4, replica: 1 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -439.842371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.842371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.491647 (E_RNA) where: Base-Base interactions energy: -320.302 where: short stacking energy: -115.831 Base-Backbone interact. energy: -1.275 local terms energy: -124.914606 where: bonds (distance) C4'-P energy: -21.101 bonds (distance) P-C4' energy: -27.161 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -16.461 tors. eta vs tors. theta energy: -32.289 Dist. restrs. and SS energy: 6.649 (S_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: 13 Temperature: 1.100000 Total energy: -421.144289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.144289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.760682 (E_RNA) where: Base-Base interactions energy: -313.518 where: short stacking energy: -110.761 Base-Backbone interact. energy: -0.166 local terms energy: -115.076990 where: bonds (distance) C4'-P energy: -19.585 bonds (distance) P-C4' energy: -25.607 flat angles C4'-P-C4' energy: -24.697 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -31.735 Dist. restrs. and SS energy: 7.616 (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: 6 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -438.295803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.295803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.546882 (E_RNA) where: Base-Base interactions energy: -320.087 where: short stacking energy: -116.924 Base-Backbone interact. energy: 1.840 local terms energy: -128.865320 where: bonds (distance) C4'-P energy: -25.688 bonds (distance) P-C4' energy: -30.510 flat angles C4'-P-C4' energy: -27.929 flat angles P-C4'-P energy: -9.947 tors. eta vs tors. theta energy: -34.790 Dist. restrs. and SS energy: 8.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -457.386646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.386646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.496639 (E_RNA) where: Base-Base interactions energy: -330.322 where: short stacking energy: -115.646 Base-Backbone interact. energy: -0.194 local terms energy: -129.981016 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -26.762 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -33.298 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: 4 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -452.707988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.707988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.569181 (E_RNA) where: Base-Base interactions energy: -333.596 where: short stacking energy: -123.523 Base-Backbone interact. energy: -0.835 local terms energy: -121.137715 where: bonds (distance) C4'-P energy: -25.844 bonds (distance) P-C4' energy: -17.311 flat angles C4'-P-C4' energy: -22.769 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -38.498 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -414.118491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.118491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.217642 (E_RNA) where: Base-Base interactions energy: -306.251 where: short stacking energy: -106.648 Base-Backbone interact. energy: -0.820 local terms energy: -111.146734 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -19.612 flat angles C4'-P-C4' energy: -17.972 flat angles P-C4'-P energy: -12.750 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -283.726048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.726048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.093726 (E_RNA) where: Base-Base interactions energy: -207.652 where: short stacking energy: -66.294 Base-Backbone interact. energy: -1.008 local terms energy: -82.434232 where: bonds (distance) C4'-P energy: -25.814 bonds (distance) P-C4' energy: -16.252 flat angles C4'-P-C4' energy: -10.342 flat angles P-C4'-P energy: -12.630 tors. eta vs tors. theta energy: -17.397 Dist. restrs. and SS energy: 7.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -480.826143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.826143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.045242 (E_RNA) where: Base-Base interactions energy: -352.911 where: short stacking energy: -133.051 Base-Backbone interact. energy: 0.007 local terms energy: -135.140869 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -25.627 flat angles C4'-P-C4' energy: -29.394 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -32.239 Dist. restrs. and SS energy: 7.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -475.464849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.464849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.248013 (E_RNA) where: Base-Base interactions energy: -339.908 where: short stacking energy: -123.123 Base-Backbone interact. energy: -0.893 local terms energy: -144.447159 where: bonds (distance) C4'-P energy: -28.831 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -24.167 flat angles P-C4'-P energy: -22.331 tors. eta vs tors. theta energy: -39.414 Dist. restrs. and SS energy: 9.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -448.309300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.309300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.335657 (E_RNA) where: Base-Base interactions energy: -323.485 where: short stacking energy: -122.624 Base-Backbone interact. energy: -0.972 local terms energy: -129.878699 where: bonds (distance) C4'-P energy: -23.042 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -30.605 flat angles P-C4'-P energy: -15.063 tors. eta vs tors. theta energy: -32.842 Dist. restrs. and SS energy: 6.026 (S_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: 14 Temperature: 1.050000 Total energy: -487.778564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.778564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.737475 (E_RNA) where: Base-Base interactions energy: -347.264 where: short stacking energy: -127.729 Base-Backbone interact. energy: -0.161 local terms energy: -144.312330 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -29.501 flat angles C4'-P-C4' energy: -27.446 flat angles P-C4'-P energy: -19.966 tors. eta vs tors. theta energy: -39.447 Dist. restrs. and SS energy: 3.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -447.812851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.812851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.233376 (E_RNA) where: Base-Base interactions energy: -314.426 where: short stacking energy: -116.121 Base-Backbone interact. energy: -0.701 local terms energy: -141.941451 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -34.152 flat angles C4'-P-C4' energy: -22.241 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 7.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.835 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -388.425722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.425722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.006891 (E_RNA) where: Base-Base interactions energy: -292.860 where: short stacking energy: -105.487 Base-Backbone interact. energy: 0.885 local terms energy: -108.031876 where: bonds (distance) C4'-P energy: -16.697 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -22.123 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 11.581 (S_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: -460.363949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.363949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.427374 (E_RNA) where: Base-Base interactions energy: -331.128 where: short stacking energy: -119.726 Base-Backbone interact. energy: -0.340 local terms energy: -131.959016 where: bonds (distance) C4'-P energy: -23.936 bonds (distance) P-C4' energy: -21.823 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -20.417 tors. eta vs tors. theta energy: -38.679 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -456.650209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.650209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.253787 (E_RNA) where: Base-Base interactions energy: -326.466 where: short stacking energy: -112.171 Base-Backbone interact. energy: -0.184 local terms energy: -131.852076 where: bonds (distance) C4'-P energy: -19.341 bonds (distance) P-C4' energy: -26.865 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -15.758 tors. eta vs tors. theta energy: -39.815 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.249 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -419.800584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.800584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.223575 (E_RNA) where: Base-Base interactions energy: -305.070 where: short stacking energy: -113.694 Base-Backbone interact. energy: -0.147 local terms energy: -124.006661 where: bonds (distance) C4'-P energy: -26.203 bonds (distance) P-C4' energy: -19.241 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -17.863 tors. eta vs tors. theta energy: -35.389 Dist. restrs. and SS energy: 9.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -282.995615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.995615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.049740 (E_RNA) where: Base-Base interactions energy: -207.295 where: short stacking energy: -60.625 Base-Backbone interact. energy: 3.002 local terms energy: -92.756716 where: bonds (distance) C4'-P energy: -29.503 bonds (distance) P-C4' energy: -24.434 flat angles C4'-P-C4' energy: -13.791 flat angles P-C4'-P energy: -10.518 tors. eta vs tors. theta energy: -14.511 Dist. restrs. and SS energy: 14.054 (S_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: 15 Temperature: 0.900000 Total energy: -488.358083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.358083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.238868 (E_RNA) where: Base-Base interactions energy: -350.895 where: short stacking energy: -132.158 Base-Backbone interact. energy: -0.933 local terms energy: -144.410075 where: bonds (distance) C4'-P energy: -28.803 bonds (distance) P-C4' energy: -29.497 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -33.637 Dist. restrs. and SS energy: 7.881 (S_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: 15 Temperature: 0.950000 Total energy: -482.681396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.681396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.534221 (E_RNA) where: Base-Base interactions energy: -348.297 where: short stacking energy: -123.140 Base-Backbone interact. energy: -2.814 local terms energy: -142.422306 where: bonds (distance) C4'-P energy: -25.251 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -28.027 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -35.645 Dist. restrs. and SS energy: 10.853 (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: 1 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -462.280285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.280285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.191402 (E_RNA) where: Base-Base interactions energy: -329.784 where: short stacking energy: -111.066 Base-Backbone interact. energy: -0.574 local terms energy: -134.833827 where: bonds (distance) C4'-P energy: -26.604 bonds (distance) P-C4' energy: -32.415 flat angles C4'-P-C4' energy: -27.441 flat angles P-C4'-P energy: -12.838 tors. eta vs tors. theta energy: -35.536 Dist. restrs. and SS energy: 2.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -453.603693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.603693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.488921 (E_RNA) where: Base-Base interactions energy: -327.463 where: short stacking energy: -122.381 Base-Backbone interact. energy: -0.393 local terms energy: -133.633173 where: bonds (distance) C4'-P energy: -25.597 bonds (distance) P-C4' energy: -26.137 flat angles C4'-P-C4' energy: -30.363 flat angles P-C4'-P energy: -15.376 tors. eta vs tors. theta energy: -36.161 Dist. restrs. and SS energy: 7.885 (S_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: 15 Temperature: 1.100000 Total energy: -470.321847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.321847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.179965 (E_RNA) where: Base-Base interactions energy: -340.570 where: short stacking energy: -119.405 Base-Backbone interact. energy: -0.276 local terms energy: -130.333456 where: bonds (distance) C4'-P energy: -27.382 bonds (distance) P-C4' energy: -23.854 flat angles C4'-P-C4' energy: -24.838 flat angles P-C4'-P energy: -17.423 tors. eta vs tors. theta energy: -36.836 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: 6, replica: 4 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -455.561339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.561339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.649216 (E_RNA) where: Base-Base interactions energy: -334.364 where: short stacking energy: -130.968 Base-Backbone interact. energy: 1.774 local terms energy: -129.059498 where: bonds (distance) C4'-P energy: -24.682 bonds (distance) P-C4' energy: -19.885 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -15.144 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 6.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -426.798041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.798041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.412051 (E_RNA) where: Base-Base interactions energy: -308.488 where: short stacking energy: -111.107 Base-Backbone interact. energy: -1.108 local terms energy: -128.816332 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -29.998 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -26.126 Dist. restrs. and SS energy: 11.614 (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: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -465.020721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.020721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.375071 (E_RNA) where: Base-Base interactions energy: -335.663 where: short stacking energy: -125.721 Base-Backbone interact. energy: -0.621 local terms energy: -135.226078 where: bonds (distance) C4'-P energy: -23.968 bonds (distance) P-C4' energy: -27.120 flat angles C4'-P-C4' energy: -25.941 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -37.980 Dist. restrs. and SS energy: 6.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.134 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -398.283290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.283290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.145017 (E_RNA) where: Base-Base interactions energy: -291.984 where: short stacking energy: -104.837 Base-Backbone interact. energy: -0.338 local terms energy: -110.823448 where: bonds (distance) C4'-P energy: -27.298 bonds (distance) P-C4' energy: -20.754 flat angles C4'-P-C4' energy: -21.222 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: -30.961 Dist. restrs. and SS energy: 4.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -253.618388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.618388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.237684 (E_RNA) where: Base-Base interactions energy: -176.651 where: short stacking energy: -61.238 Base-Backbone interact. energy: -0.230 local terms energy: -95.356651 where: bonds (distance) C4'-P energy: -16.075 bonds (distance) P-C4' energy: -20.707 flat angles C4'-P-C4' energy: -23.774 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -15.877 Dist. restrs. and SS energy: 18.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -502.095716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.095716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.146192 (E_RNA) where: Base-Base interactions energy: -359.079 where: short stacking energy: -135.249 Base-Backbone interact. energy: -2.373 local terms energy: -145.693589 where: bonds (distance) C4'-P energy: -25.971 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -29.043 flat angles P-C4'-P energy: -19.660 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -486.314808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.314808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.826350 (E_RNA) where: Base-Base interactions energy: -348.695 where: short stacking energy: -131.085 Base-Backbone interact. energy: 1.338 local terms energy: -148.469284 where: bonds (distance) C4'-P energy: -27.426 bonds (distance) P-C4' energy: -30.677 flat angles C4'-P-C4' energy: -31.133 flat angles P-C4'-P energy: -23.737 tors. eta vs tors. theta energy: -35.497 Dist. restrs. and SS energy: 9.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -475.498532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.498532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.326998 (E_RNA) where: Base-Base interactions energy: -333.650 where: short stacking energy: -130.268 Base-Backbone interact. energy: -0.293 local terms energy: -149.383496 where: bonds (distance) C4'-P energy: -22.990 bonds (distance) P-C4' energy: -28.706 flat angles C4'-P-C4' energy: -31.146 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -44.499 Dist. restrs. and SS energy: 7.828 (S_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: 16 Temperature: 1.050000 Total energy: -458.196253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.196253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.559879 (E_RNA) where: Base-Base interactions energy: -341.377 where: short stacking energy: -127.685 Base-Backbone interact. energy: -0.650 local terms energy: -121.533252 where: bonds (distance) C4'-P energy: -23.768 bonds (distance) P-C4' energy: -17.703 flat angles C4'-P-C4' energy: -30.715 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -31.369 Dist. restrs. and SS energy: 5.364 (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: 4 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -479.281618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.281618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.976672 (E_RNA) where: Base-Base interactions energy: -355.353 where: short stacking energy: -127.150 Base-Backbone interact. energy: 0.442 local terms energy: -126.541285 where: bonds (distance) C4'-P energy: -18.306 bonds (distance) P-C4' energy: -21.406 flat angles C4'-P-C4' energy: -23.212 flat angles P-C4'-P energy: -22.705 tors. eta vs tors. theta energy: -40.913 Dist. restrs. and SS energy: 1.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -452.877431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.877431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.852107 (E_RNA) where: Base-Base interactions energy: -329.225 where: short stacking energy: -116.042 Base-Backbone interact. energy: -0.144 local terms energy: -126.482701 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -26.044 flat angles C4'-P-C4' energy: -23.955 flat angles P-C4'-P energy: -16.059 tors. eta vs tors. theta energy: -38.296 Dist. restrs. and SS energy: 2.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -460.479193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.479193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.390114 (E_RNA) where: Base-Base interactions energy: -335.642 where: short stacking energy: -117.970 Base-Backbone interact. energy: -0.028 local terms energy: -136.759826 where: bonds (distance) C4'-P energy: -25.260 bonds (distance) P-C4' energy: -23.834 flat angles C4'-P-C4' energy: -30.273 flat angles P-C4'-P energy: -17.519 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 9.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.040 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -417.986531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.986531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.275806 (E_RNA) where: Base-Base interactions energy: -318.274 where: short stacking energy: -105.406 Base-Backbone interact. energy: 1.986 local terms energy: -106.988044 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -22.617 flat angles C4'-P-C4' energy: -22.172 flat angles P-C4'-P energy: -15.973 tors. eta vs tors. theta energy: -25.083 Dist. restrs. and SS energy: 5.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -406.061079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.061079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.309293 (E_RNA) where: Base-Base interactions energy: -291.317 where: short stacking energy: -107.755 Base-Backbone interact. energy: -1.683 local terms energy: -118.310119 where: bonds (distance) C4'-P energy: -19.920 bonds (distance) P-C4' energy: -22.899 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -13.680 tors. eta vs tors. theta energy: -35.987 Dist. restrs. and SS energy: 5.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -250.867254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.867254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.196956 (E_RNA) where: Base-Base interactions energy: -179.720 where: short stacking energy: -56.749 Base-Backbone interact. energy: -1.845 local terms energy: -92.632205 where: bonds (distance) C4'-P energy: -19.549 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -16.955 flat angles P-C4'-P energy: -18.949 tors. eta vs tors. theta energy: -14.742 Dist. restrs. and SS energy: 23.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -496.196485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.196485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.265630 (E_RNA) where: Base-Base interactions energy: -352.287 where: short stacking energy: -121.598 Base-Backbone interact. energy: -0.054 local terms energy: -147.924774 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -33.232 flat angles C4'-P-C4' energy: -33.297 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -37.418 Dist. restrs. and SS energy: 4.069 (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: 6 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -500.830733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.830733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.191120 (E_RNA) where: Base-Base interactions energy: -362.751 where: short stacking energy: -137.155 Base-Backbone interact. energy: 2.462 local terms energy: -145.901961 where: bonds (distance) C4'-P energy: -27.262 bonds (distance) P-C4' energy: -26.542 flat angles C4'-P-C4' energy: -31.688 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -42.073 Dist. restrs. and SS energy: 5.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -479.396050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.396050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.404938 (E_RNA) where: Base-Base interactions energy: -357.764 where: short stacking energy: -130.472 Base-Backbone interact. energy: -0.481 local terms energy: -128.160275 where: bonds (distance) C4'-P energy: -18.916 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -29.114 flat angles P-C4'-P energy: -17.540 tors. eta vs tors. theta energy: -31.834 Dist. restrs. and SS energy: 7.009 (S_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: -504.871696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.871696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.669898 (E_RNA) where: Base-Base interactions energy: -366.337 where: short stacking energy: -134.554 Base-Backbone interact. energy: -0.943 local terms energy: -139.390017 where: bonds (distance) C4'-P energy: -28.912 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -25.168 flat angles P-C4'-P energy: -17.731 tors. eta vs tors. theta energy: -40.545 Dist. restrs. and SS energy: 1.798 (S_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: 17 Temperature: 1.100000 Total energy: -439.030548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.030548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.741308 (E_RNA) where: Base-Base interactions energy: -319.601 where: short stacking energy: -116.871 Base-Backbone interact. energy: 1.176 local terms energy: -126.316571 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -28.665 flat angles C4'-P-C4' energy: -29.878 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -33.297 Dist. restrs. and SS energy: 5.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -476.540213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.540213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.457452 (E_RNA) where: Base-Base interactions energy: -344.149 where: short stacking energy: -128.299 Base-Backbone interact. energy: -0.014 local terms energy: -138.321904 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -26.094 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -20.689 tors. eta vs tors. theta energy: -38.760 Dist. restrs. and SS energy: 3.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.027 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -446.668332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.668332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.135579 (E_RNA) where: Base-Base interactions energy: -338.871 where: short stacking energy: -130.686 Base-Backbone interact. energy: 2.257 local terms energy: -118.521491 where: bonds (distance) C4'-P energy: -27.075 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -23.813 flat angles P-C4'-P energy: -7.265 tors. eta vs tors. theta energy: -36.617 Dist. restrs. and SS energy: 8.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -397.824701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.824701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.215756 (E_RNA) where: Base-Base interactions energy: -294.892 where: short stacking energy: -99.181 Base-Backbone interact. energy: -0.604 local terms energy: -109.719609 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -20.267 flat angles C4'-P-C4' energy: -24.475 flat angles P-C4'-P energy: -18.023 tors. eta vs tors. theta energy: -24.859 Dist. restrs. and SS energy: 7.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -403.331304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.331304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.623105 (E_RNA) where: Base-Base interactions energy: -315.151 where: short stacking energy: -117.741 Base-Backbone interact. energy: -0.469 local terms energy: -93.002845 where: bonds (distance) C4'-P energy: -17.831 bonds (distance) P-C4' energy: -15.928 flat angles C4'-P-C4' energy: -18.227 flat angles P-C4'-P energy: -8.030 tors. eta vs tors. theta energy: -32.987 Dist. restrs. and SS energy: 5.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -277.192048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.192048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.432480 (E_RNA) where: Base-Base interactions energy: -192.671 where: short stacking energy: -77.761 Base-Backbone interact. energy: 2.138 local terms energy: -102.898879 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -22.927 flat angles P-C4'-P energy: -8.539 tors. eta vs tors. theta energy: -18.613 Dist. restrs. and SS energy: 16.240 (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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -492.316094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.316094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.949238 (E_RNA) where: Base-Base interactions energy: -350.584 where: short stacking energy: -129.459 Base-Backbone interact. energy: -0.623 local terms energy: -150.742126 where: bonds (distance) C4'-P energy: -25.391 bonds (distance) P-C4' energy: -35.452 flat angles C4'-P-C4' energy: -30.775 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -35.597 Dist. restrs. and SS energy: 9.633 (S_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: -494.203510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.203510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.446662 (E_RNA) where: Base-Base interactions energy: -353.908 where: short stacking energy: -129.643 Base-Backbone interact. energy: -1.281 local terms energy: -140.257421 where: bonds (distance) C4'-P energy: -26.520 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -28.472 flat angles P-C4'-P energy: -17.489 tors. eta vs tors. theta energy: -38.902 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -489.760787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.760787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.124973 (E_RNA) where: Base-Base interactions energy: -349.900 where: short stacking energy: -131.447 Base-Backbone interact. energy: -0.939 local terms energy: -142.597295 where: bonds (distance) C4'-P energy: -24.278 bonds (distance) P-C4' energy: -29.308 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -18.696 tors. eta vs tors. theta energy: -41.320 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.311 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -462.856557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.856557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.036921 (E_RNA) where: Base-Base interactions energy: -348.457 where: short stacking energy: -123.509 Base-Backbone interact. energy: 0.364 local terms energy: -122.944445 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -20.830 flat angles C4'-P-C4' energy: -32.789 flat angles P-C4'-P energy: -17.227 tors. eta vs tors. theta energy: -33.008 Dist. restrs. and SS energy: 8.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -477.795854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.795854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.979912 (E_RNA) where: Base-Base interactions energy: -355.900 where: short stacking energy: -130.316 Base-Backbone interact. energy: -0.136 local terms energy: -125.220006 where: bonds (distance) C4'-P energy: -14.765 bonds (distance) P-C4' energy: -27.825 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -16.137 tors. eta vs tors. theta energy: -39.693 Dist. restrs. and SS energy: 3.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -444.414480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.414480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.814501 (E_RNA) where: Base-Base interactions energy: -324.474 where: short stacking energy: -123.061 Base-Backbone interact. energy: -2.064 local terms energy: -122.315015 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -21.737 flat angles C4'-P-C4' energy: -22.486 flat angles P-C4'-P energy: -15.580 tors. eta vs tors. theta energy: -35.859 Dist. restrs. and SS energy: 4.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.039 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -441.486681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.486681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.637618 (E_RNA) where: Base-Base interactions energy: -320.203 where: short stacking energy: -111.000 Base-Backbone interact. energy: 1.697 local terms energy: -127.131425 where: bonds (distance) C4'-P energy: -27.506 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -11.437 tors. eta vs tors. theta energy: -34.619 Dist. restrs. and SS energy: 4.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -442.798390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.798390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.609138 (E_RNA) where: Base-Base interactions energy: -326.317 where: short stacking energy: -120.830 Base-Backbone interact. energy: -0.101 local terms energy: -120.191468 where: bonds (distance) C4'-P energy: -22.724 bonds (distance) P-C4' energy: -19.677 flat angles C4'-P-C4' energy: -22.394 flat angles P-C4'-P energy: -17.081 tors. eta vs tors. theta energy: -38.315 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: 9, replica: 5 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -400.501832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.501832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.518768 (E_RNA) where: Base-Base interactions energy: -299.067 where: short stacking energy: -95.846 Base-Backbone interact. energy: -0.115 local terms energy: -108.336326 where: bonds (distance) C4'-P energy: -7.571 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -30.836 Dist. restrs. and SS energy: 7.017 (S_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: 18 Temperature: 1.350000 Total energy: -261.156803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.156803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.930987 (E_RNA) where: Base-Base interactions energy: -190.391 where: short stacking energy: -62.780 Base-Backbone interact. energy: -1.990 local terms energy: -92.549835 where: bonds (distance) C4'-P energy: -20.568 bonds (distance) P-C4' energy: -33.306 flat angles C4'-P-C4' energy: -16.469 flat angles P-C4'-P energy: -8.780 tors. eta vs tors. theta energy: -13.426 Dist. restrs. and SS energy: 23.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -500.091694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.091694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.646732 (E_RNA) where: Base-Base interactions energy: -351.339 where: short stacking energy: -129.563 Base-Backbone interact. energy: -0.628 local terms energy: -153.679184 where: bonds (distance) C4'-P energy: -30.631 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -29.308 flat angles P-C4'-P energy: -25.698 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 5.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -487.408645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.408645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.978998 (E_RNA) where: Base-Base interactions energy: -366.861 where: short stacking energy: -136.448 Base-Backbone interact. energy: 0.178 local terms energy: -121.296401 where: bonds (distance) C4'-P energy: -15.989 bonds (distance) P-C4' energy: -22.756 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -488.423874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.423874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.402130 (E_RNA) where: Base-Base interactions energy: -346.758 where: short stacking energy: -123.942 Base-Backbone interact. energy: -0.827 local terms energy: -147.816996 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -38.794 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -488.382335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.382335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.269904 (E_RNA) where: Base-Base interactions energy: -366.047 where: short stacking energy: -131.957 Base-Backbone interact. energy: -0.073 local terms energy: -127.064263 where: bonds (distance) C4'-P energy: -26.067 bonds (distance) P-C4' energy: -20.635 flat angles C4'-P-C4' energy: -27.251 flat angles P-C4'-P energy: -16.392 tors. eta vs tors. theta energy: -36.719 Dist. restrs. and SS energy: 2.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.914 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -454.893685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.893685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.971129 (E_RNA) where: Base-Base interactions energy: -332.115 where: short stacking energy: -122.446 Base-Backbone interact. energy: 0.048 local terms energy: -129.904211 where: bonds (distance) C4'-P energy: -28.244 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -26.370 flat angles P-C4'-P energy: -17.070 tors. eta vs tors. theta energy: -31.969 Dist. restrs. and SS energy: 7.077 (S_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: 19 Temperature: 1.150000 Total energy: -439.481917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.481917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.717904 (E_RNA) where: Base-Base interactions energy: -324.170 where: short stacking energy: -112.545 Base-Backbone interact. energy: -0.203 local terms energy: -116.345209 where: bonds (distance) C4'-P energy: -20.199 bonds (distance) P-C4' energy: -29.780 flat angles C4'-P-C4' energy: -19.202 flat angles P-C4'-P energy: -15.948 tors. eta vs tors. theta energy: -31.217 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: 7, replica: 1 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -439.621957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.621957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.436844 (E_RNA) where: Base-Base interactions energy: -309.732 where: short stacking energy: -115.572 Base-Backbone interact. energy: 0.416 local terms energy: -133.120316 where: bonds (distance) C4'-P energy: -24.283 bonds (distance) P-C4' energy: -29.180 flat angles C4'-P-C4' energy: -28.484 flat angles P-C4'-P energy: -14.858 tors. eta vs tors. theta energy: -36.315 Dist. restrs. and SS energy: 2.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -439.196620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.196620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.442608 (E_RNA) where: Base-Base interactions energy: -320.954 where: short stacking energy: -121.373 Base-Backbone interact. energy: -0.466 local terms energy: -127.022696 where: bonds (distance) C4'-P energy: -26.078 bonds (distance) P-C4' energy: -18.897 flat angles C4'-P-C4' energy: -23.167 flat angles P-C4'-P energy: -18.006 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 9.246 (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: 5 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -392.590417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.590417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.040118 (E_RNA) where: Base-Base interactions energy: -272.761 where: short stacking energy: -96.493 Base-Backbone interact. energy: -0.027 local terms energy: -124.251542 where: bonds (distance) C4'-P energy: -21.479 bonds (distance) P-C4' energy: -20.900 flat angles C4'-P-C4' energy: -26.457 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -36.621 Dist. restrs. and SS energy: 4.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -238.415586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.415586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.409149 (E_RNA) where: Base-Base interactions energy: -173.051 where: short stacking energy: -58.229 Base-Backbone interact. energy: 1.381 local terms energy: -84.739622 where: bonds (distance) C4'-P energy: -24.033 bonds (distance) P-C4' energy: -15.278 flat angles C4'-P-C4' energy: -18.857 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -10.579 Dist. restrs. and SS energy: 17.994 (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: 4 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -513.899371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.899371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.451178 (E_RNA) where: Base-Base interactions energy: -366.927 where: short stacking energy: -136.092 Base-Backbone interact. energy: -0.216 local terms energy: -148.308054 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -32.101 flat angles C4'-P-C4' energy: -30.668 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -37.867 Dist. restrs. and SS energy: 1.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -488.450903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.450903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.288570 (E_RNA) where: Base-Base interactions energy: -353.566 where: short stacking energy: -129.634 Base-Backbone interact. energy: -0.706 local terms energy: -139.016496 where: bonds (distance) C4'-P energy: -21.378 bonds (distance) P-C4' energy: -26.917 flat angles C4'-P-C4' energy: -24.894 flat angles P-C4'-P energy: -23.590 tors. eta vs tors. theta energy: -42.239 Dist. restrs. and SS energy: 4.838 (S_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: 20 Temperature: 1.000000 Total energy: -478.174200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.174200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.170667 (E_RNA) where: Base-Base interactions energy: -339.617 where: short stacking energy: -118.531 Base-Backbone interact. energy: 2.850 local terms energy: -145.403545 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -30.580 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -36.116 Dist. restrs. and SS energy: 3.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -473.498199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.498199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.084566 (E_RNA) where: Base-Base interactions energy: -353.831 where: short stacking energy: -123.815 Base-Backbone interact. energy: -0.066 local terms energy: -126.766146 where: bonds (distance) C4'-P energy: -26.901 bonds (distance) P-C4' energy: -16.181 flat angles C4'-P-C4' energy: -27.657 flat angles P-C4'-P energy: -18.188 tors. eta vs tors. theta energy: -37.840 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.578 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -463.590514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.590514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.424137 (E_RNA) where: Base-Base interactions energy: -340.312 where: short stacking energy: -129.107 Base-Backbone interact. energy: -0.254 local terms energy: -130.857872 where: bonds (distance) C4'-P energy: -24.520 bonds (distance) P-C4' energy: -28.022 flat angles C4'-P-C4' energy: -21.931 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -37.890 Dist. restrs. and SS energy: 7.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -423.366743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.366743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.810029 (E_RNA) where: Base-Base interactions energy: -315.607 where: short stacking energy: -104.905 Base-Backbone interact. energy: -0.209 local terms energy: -117.993719 where: bonds (distance) C4'-P energy: -18.113 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -19.177 tors. eta vs tors. theta energy: -28.923 Dist. restrs. and SS energy: 10.443 (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: 1 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -428.900500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.900500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.568637 (E_RNA) where: Base-Base interactions energy: -310.861 where: short stacking energy: -118.829 Base-Backbone interact. energy: -0.337 local terms energy: -123.370617 where: bonds (distance) C4'-P energy: -18.206 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -27.849 flat angles P-C4'-P energy: -19.478 tors. eta vs tors. theta energy: -31.619 Dist. restrs. and SS energy: 5.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -442.297535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.297535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.978068 (E_RNA) where: Base-Base interactions energy: -322.700 where: short stacking energy: -108.036 Base-Backbone interact. energy: 0.536 local terms energy: -123.814338 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -21.874 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -16.630 tors. eta vs tors. theta energy: -34.745 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -422.001097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.001097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.774246 (E_RNA) where: Base-Base interactions energy: -315.564 where: short stacking energy: -110.336 Base-Backbone interact. energy: -0.027 local terms energy: -109.183114 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -25.539 flat angles C4'-P-C4' energy: -20.157 flat angles P-C4'-P energy: -11.960 tors. eta vs tors. theta energy: -30.679 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: 10, replica: 9 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -193.517571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.517571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.041030 (E_RNA) where: Base-Base interactions energy: -123.432 where: short stacking energy: -50.221 Base-Backbone interact. energy: -1.093 local terms energy: -89.516727 where: bonds (distance) C4'-P energy: -18.213 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -18.498 flat angles P-C4'-P energy: -11.193 tors. eta vs tors. theta energy: -14.835 Dist. restrs. and SS energy: 20.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -503.524901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.524901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.070563 (E_RNA) where: Base-Base interactions energy: -361.601 where: short stacking energy: -137.961 Base-Backbone interact. energy: -0.273 local terms energy: -143.196333 where: bonds (distance) C4'-P energy: -24.291 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -29.759 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -40.854 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: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -495.622672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.622672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.611989 (E_RNA) where: Base-Base interactions energy: -362.124 where: short stacking energy: -136.594 Base-Backbone interact. energy: -0.713 local terms energy: -136.775736 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -23.513 flat angles P-C4'-P energy: -16.964 tors. eta vs tors. theta energy: -40.884 Dist. restrs. and SS energy: 3.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -482.490125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.490125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.757198 (E_RNA) where: Base-Base interactions energy: -345.625 where: short stacking energy: -122.078 Base-Backbone interact. energy: -1.428 local terms energy: -137.703679 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -24.053 flat angles C4'-P-C4' energy: -28.275 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -36.036 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -477.360580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.360580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.397509 (E_RNA) where: Base-Base interactions energy: -347.741 where: short stacking energy: -124.438 Base-Backbone interact. energy: -0.790 local terms energy: -131.866925 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -23.428 flat angles C4'-P-C4' energy: -23.519 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -34.739 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -468.052507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.052507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.835803 (E_RNA) where: Base-Base interactions energy: -345.308 where: short stacking energy: -129.437 Base-Backbone interact. energy: -0.084 local terms energy: -133.528980 where: bonds (distance) C4'-P energy: -26.350 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -38.237 Dist. restrs. and SS energy: 8.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.085 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -455.964112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.964112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.672731 (E_RNA) where: Base-Base interactions energy: -317.709 where: short stacking energy: -122.709 Base-Backbone interact. energy: -1.372 local terms energy: -141.591416 where: bonds (distance) C4'-P energy: -25.780 bonds (distance) P-C4' energy: -24.605 flat angles C4'-P-C4' energy: -26.177 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 4.709 (S_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: 21 Temperature: 1.200000 Total energy: -415.701330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.701330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.586494 (E_RNA) where: Base-Base interactions energy: -304.158 where: short stacking energy: -110.035 Base-Backbone interact. energy: -0.086 local terms energy: -118.343195 where: bonds (distance) C4'-P energy: -24.714 bonds (distance) P-C4' energy: -24.577 flat angles C4'-P-C4' energy: -25.828 flat angles P-C4'-P energy: -13.229 tors. eta vs tors. theta energy: -29.994 Dist. restrs. and SS energy: 6.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -457.219020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.219020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.157436 (E_RNA) where: Base-Base interactions energy: -337.280 where: short stacking energy: -123.501 Base-Backbone interact. energy: -0.050 local terms energy: -122.827143 where: bonds (distance) C4'-P energy: -20.127 bonds (distance) P-C4' energy: -21.705 flat angles C4'-P-C4' energy: -23.451 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 2.938 (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: 21 Temperature: 1.300000 Total energy: -437.568136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.568136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.655821 (E_RNA) where: Base-Base interactions energy: -326.874 where: short stacking energy: -128.765 Base-Backbone interact. energy: 0.231 local terms energy: -114.013184 where: bonds (distance) C4'-P energy: -18.462 bonds (distance) P-C4' energy: -21.166 flat angles C4'-P-C4' energy: -27.228 flat angles P-C4'-P energy: -12.816 tors. eta vs tors. theta energy: -34.342 Dist. restrs. and SS energy: 3.088 (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: 9 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -193.774806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.774806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.359770 (E_RNA) where: Base-Base interactions energy: -127.965 where: short stacking energy: -47.170 Base-Backbone interact. energy: -0.947 local terms energy: -88.448518 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -22.024 flat angles P-C4'-P energy: -13.388 tors. eta vs tors. theta energy: -6.581 Dist. restrs. and SS energy: 23.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -498.767969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.767969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.411898 (E_RNA) where: Base-Base interactions energy: -355.387 where: short stacking energy: -135.540 Base-Backbone interact. energy: -0.729 local terms energy: -146.295398 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -32.344 flat angles C4'-P-C4' energy: -26.420 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -41.739 Dist. restrs. and SS energy: 3.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -507.586603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.586603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.566022 (E_RNA) where: Base-Base interactions energy: -373.114 where: short stacking energy: -136.930 Base-Backbone interact. energy: -0.378 local terms energy: -135.074129 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -22.806 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: -43.787 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -474.164936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.164936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.244078 (E_RNA) where: Base-Base interactions energy: -340.453 where: short stacking energy: -120.245 Base-Backbone interact. energy: -0.420 local terms energy: -137.370581 where: bonds (distance) C4'-P energy: -26.681 bonds (distance) P-C4' energy: -29.290 flat angles C4'-P-C4' energy: -25.380 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -36.058 Dist. restrs. and SS energy: 4.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -467.499109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.499109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.360371 (E_RNA) where: Base-Base interactions energy: -326.195 where: short stacking energy: -123.133 Base-Backbone interact. energy: 0.139 local terms energy: -146.304672 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -27.661 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -39.255 Dist. restrs. and SS energy: 4.861 (S_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: 22 Temperature: 1.100000 Total energy: -472.460135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.460135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.189683 (E_RNA) where: Base-Base interactions energy: -341.667 where: short stacking energy: -124.435 Base-Backbone interact. energy: -0.702 local terms energy: -131.821163 where: bonds (distance) C4'-P energy: -22.321 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -19.008 tors. eta vs tors. theta energy: -34.125 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -458.756933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.756933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.970376 (E_RNA) where: Base-Base interactions energy: -332.660 where: short stacking energy: -120.871 Base-Backbone interact. energy: 0.331 local terms energy: -130.641630 where: bonds (distance) C4'-P energy: -24.426 bonds (distance) P-C4' energy: -28.553 flat angles C4'-P-C4' energy: -27.668 flat angles P-C4'-P energy: -15.731 tors. eta vs tors. theta energy: -34.263 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: 7, replica: 5 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -442.696124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.696124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.879608 (E_RNA) where: Base-Base interactions energy: -322.501 where: short stacking energy: -123.625 Base-Backbone interact. energy: -0.161 local terms energy: -124.218582 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -30.045 flat angles C4'-P-C4' energy: -20.621 flat angles P-C4'-P energy: -12.989 tors. eta vs tors. theta energy: -40.621 Dist. restrs. and SS energy: 4.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.001 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -410.533190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.533190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.794299 (E_RNA) where: Base-Base interactions energy: -297.633 where: short stacking energy: -103.874 Base-Backbone interact. energy: -0.000 local terms energy: -118.160774 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -20.224 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -29.266 Dist. restrs. and SS energy: 5.261 (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: 22 Temperature: 1.300000 Total energy: -434.013438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.013438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.531403 (E_RNA) where: Base-Base interactions energy: -323.785 where: short stacking energy: -115.492 Base-Backbone interact. energy: 0.253 local terms energy: -118.999362 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -21.256 flat angles C4'-P-C4' energy: -25.976 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -36.493 Dist. restrs. and SS energy: 8.518 (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: 9 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -297.502752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.502752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.493612 (E_RNA) where: Base-Base interactions energy: -209.965 where: short stacking energy: -64.298 Base-Backbone interact. energy: 0.988 local terms energy: -101.517149 where: bonds (distance) C4'-P energy: -24.820 bonds (distance) P-C4' energy: -27.843 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -13.636 tors. eta vs tors. theta energy: -10.869 Dist. restrs. and SS energy: 12.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -500.362688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.362688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.760653 (E_RNA) where: Base-Base interactions energy: -361.907 where: short stacking energy: -134.258 Base-Backbone interact. energy: -0.344 local terms energy: -146.670526 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -30.410 flat angles C4'-P-C4' energy: -24.811 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -39.522 Dist. restrs. and SS energy: 7.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.161 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -501.975132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.975132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.017903 (E_RNA) where: Base-Base interactions energy: -369.161 where: short stacking energy: -131.583 Base-Backbone interact. energy: -0.296 local terms energy: -135.560843 where: bonds (distance) C4'-P energy: -24.605 bonds (distance) P-C4' energy: -26.025 flat angles C4'-P-C4' energy: -25.478 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -37.405 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -504.805251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.805251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.827595 (E_RNA) where: Base-Base interactions energy: -368.616 where: short stacking energy: -138.419 Base-Backbone interact. energy: -0.927 local terms energy: -139.285044 where: bonds (distance) C4'-P energy: -23.551 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -26.765 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -40.451 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -481.265357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.265357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.561640 (E_RNA) where: Base-Base interactions energy: -342.695 where: short stacking energy: -134.906 Base-Backbone interact. energy: -0.241 local terms energy: -142.625299 where: bonds (distance) C4'-P energy: -26.743 bonds (distance) P-C4' energy: -28.817 flat angles C4'-P-C4' energy: -26.922 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -39.926 Dist. restrs. and SS energy: 4.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -451.663561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.663561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.786992 (E_RNA) where: Base-Base interactions energy: -330.352 where: short stacking energy: -119.657 Base-Backbone interact. energy: -0.366 local terms energy: -126.068475 where: bonds (distance) C4'-P energy: -26.816 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -464.543798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.543798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.322090 (E_RNA) where: Base-Base interactions energy: -330.507 where: short stacking energy: -123.105 Base-Backbone interact. energy: -0.123 local terms energy: -138.692490 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -32.038 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -13.297 tors. eta vs tors. theta energy: -38.453 Dist. restrs. and SS energy: 4.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -445.819851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.819851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.901318 (E_RNA) where: Base-Base interactions energy: -317.368 where: short stacking energy: -111.045 Base-Backbone interact. energy: -0.526 local terms energy: -134.007653 where: bonds (distance) C4'-P energy: -23.322 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -28.033 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -33.153 Dist. restrs. and SS energy: 6.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -426.908809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.908809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.065466 (E_RNA) where: Base-Base interactions energy: -321.842 where: short stacking energy: -109.475 Base-Backbone interact. energy: 0.889 local terms energy: -113.112257 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -22.523 flat angles C4'-P-C4' energy: -20.932 flat angles P-C4'-P energy: -11.046 tors. eta vs tors. theta energy: -32.773 Dist. restrs. and SS energy: 7.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -386.580461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.580461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.279792 (E_RNA) where: Base-Base interactions energy: -288.494 where: short stacking energy: -98.967 Base-Backbone interact. energy: -0.151 local terms energy: -105.634482 where: bonds (distance) C4'-P energy: -17.140 bonds (distance) P-C4' energy: -23.538 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -11.401 tors. eta vs tors. theta energy: -29.327 Dist. restrs. and SS energy: 7.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -285.524384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.524384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.984033 (E_RNA) where: Base-Base interactions energy: -198.245 where: short stacking energy: -64.845 Base-Backbone interact. energy: 1.960 local terms energy: -101.699373 where: bonds (distance) C4'-P energy: -19.546 bonds (distance) P-C4' energy: -26.974 flat angles C4'-P-C4' energy: -20.590 flat angles P-C4'-P energy: -17.364 tors. eta vs tors. theta energy: -17.225 Dist. restrs. and SS energy: 12.460 (S_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: 24 Temperature: 0.900000 Total energy: -501.723439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.723439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.726517 (E_RNA) where: Base-Base interactions energy: -365.624 where: short stacking energy: -126.215 Base-Backbone interact. energy: -0.719 local terms energy: -137.383262 where: bonds (distance) C4'-P energy: -27.300 bonds (distance) P-C4' energy: -24.232 flat angles C4'-P-C4' energy: -27.164 flat angles P-C4'-P energy: -20.688 tors. eta vs tors. theta energy: -37.999 Dist. restrs. and SS energy: 2.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -483.206214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.206214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.414235 (E_RNA) where: Base-Base interactions energy: -353.067 where: short stacking energy: -131.876 Base-Backbone interact. energy: -0.352 local terms energy: -134.761945 where: bonds (distance) C4'-P energy: -25.940 bonds (distance) P-C4' energy: -29.036 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -18.753 tors. eta vs tors. theta energy: -38.525 Dist. restrs. and SS energy: 4.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.767 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -498.187980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.187980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.094482 (E_RNA) where: Base-Base interactions energy: -347.668 where: short stacking energy: -127.226 Base-Backbone interact. energy: -0.125 local terms energy: -151.301417 where: bonds (distance) C4'-P energy: -27.312 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -31.019 flat angles P-C4'-P energy: -22.512 tors. eta vs tors. theta energy: -42.757 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: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -512.302771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.302771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.874527 (E_RNA) where: Base-Base interactions energy: -371.531 where: short stacking energy: -140.641 Base-Backbone interact. energy: -0.584 local terms energy: -143.759487 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -29.030 flat angles C4'-P-C4' energy: -24.463 flat angles P-C4'-P energy: -25.411 tors. eta vs tors. theta energy: -43.370 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -479.907685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.907685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.736181 (E_RNA) where: Base-Base interactions energy: -346.331 where: short stacking energy: -128.956 Base-Backbone interact. energy: -1.025 local terms energy: -138.380427 where: bonds (distance) C4'-P energy: -24.787 bonds (distance) P-C4' energy: -24.102 flat angles C4'-P-C4' energy: -30.439 flat angles P-C4'-P energy: -20.884 tors. eta vs tors. theta energy: -38.168 Dist. restrs. and SS energy: 5.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -458.185454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.185454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.436975 (E_RNA) where: Base-Base interactions energy: -331.227 where: short stacking energy: -122.734 Base-Backbone interact. energy: -1.181 local terms energy: -129.029236 where: bonds (distance) C4'-P energy: -27.231 bonds (distance) P-C4' energy: -20.364 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -21.737 tors. eta vs tors. theta energy: -33.783 Dist. restrs. and SS energy: 3.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -451.634790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.634790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.230158 (E_RNA) where: Base-Base interactions energy: -338.662 where: short stacking energy: -110.848 Base-Backbone interact. energy: 0.191 local terms energy: -116.569615 where: bonds (distance) C4'-P energy: -24.904 bonds (distance) P-C4' energy: -14.242 flat angles C4'-P-C4' energy: -24.451 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -36.165 Dist. restrs. and SS energy: 2.595 (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: 7 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -436.049950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.049950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.188322 (E_RNA) where: Base-Base interactions energy: -318.097 where: short stacking energy: -111.273 Base-Backbone interact. energy: -1.557 local terms energy: -120.534225 where: bonds (distance) C4'-P energy: -26.234 bonds (distance) P-C4' energy: -22.387 flat angles C4'-P-C4' energy: -23.537 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: -36.320 Dist. restrs. and SS energy: 4.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -414.711009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.711009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.924560 (E_RNA) where: Base-Base interactions energy: -305.935 where: short stacking energy: -103.138 Base-Backbone interact. energy: -0.684 local terms energy: -114.306090 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -22.503 flat angles P-C4'-P energy: -18.547 tors. eta vs tors. theta energy: -26.205 Dist. restrs. and SS energy: 6.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -315.062480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.062480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.508461 (E_RNA) where: Base-Base interactions energy: -229.591 where: short stacking energy: -89.173 Base-Backbone interact. energy: 0.586 local terms energy: -108.503495 where: bonds (distance) C4'-P energy: -21.091 bonds (distance) P-C4' energy: -21.370 flat angles C4'-P-C4' energy: -26.108 flat angles P-C4'-P energy: -14.513 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 22.446 (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: 3 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -494.381294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.381294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.192012 (E_RNA) where: Base-Base interactions energy: -365.915 where: short stacking energy: -133.071 Base-Backbone interact. energy: -0.337 local terms energy: -133.940173 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -23.411 flat angles P-C4'-P energy: -16.177 tors. eta vs tors. theta energy: -35.227 Dist. restrs. and SS energy: 5.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -542.801552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.801552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.216233 (E_RNA) where: Base-Base interactions energy: -391.184 where: short stacking energy: -151.498 Base-Backbone interact. energy: -0.128 local terms energy: -151.904440 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -27.174 flat angles C4'-P-C4' energy: -32.894 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: -45.175 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: 6 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -485.128829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.128829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.961602 (E_RNA) where: Base-Base interactions energy: -354.247 where: short stacking energy: -120.635 Base-Backbone interact. energy: -0.208 local terms energy: -132.506811 where: bonds (distance) C4'-P energy: -25.711 bonds (distance) P-C4' energy: -27.024 flat angles C4'-P-C4' energy: -26.297 flat angles P-C4'-P energy: -15.647 tors. eta vs tors. theta energy: -37.828 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: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -511.098313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.098313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.052278 (E_RNA) where: Base-Base interactions energy: -367.378 where: short stacking energy: -134.858 Base-Backbone interact. energy: -0.649 local terms energy: -147.447875 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -24.458 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -42.219 Dist. restrs. and SS energy: 2.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.423 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -483.721356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.721356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.210032 (E_RNA) where: Base-Base interactions energy: -346.871 where: short stacking energy: -119.800 Base-Backbone interact. energy: 0.414 local terms energy: -141.752437 where: bonds (distance) C4'-P energy: -30.943 bonds (distance) P-C4' energy: -30.747 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -18.310 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 4.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -457.896448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.896448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.531334 (E_RNA) where: Base-Base interactions energy: -330.847 where: short stacking energy: -115.696 Base-Backbone interact. energy: -0.130 local terms energy: -135.554536 where: bonds (distance) C4'-P energy: -21.172 bonds (distance) P-C4' energy: -23.907 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -21.792 tors. eta vs tors. theta energy: -36.750 Dist. restrs. and SS energy: 8.635 (S_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: -437.321750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.321750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.845931 (E_RNA) where: Base-Base interactions energy: -326.653 where: short stacking energy: -117.507 Base-Backbone interact. energy: -0.255 local terms energy: -118.938585 where: bonds (distance) C4'-P energy: -30.673 bonds (distance) P-C4' energy: -12.706 flat angles C4'-P-C4' energy: -22.553 flat angles P-C4'-P energy: -15.891 tors. eta vs tors. theta energy: -37.117 Dist. restrs. and SS energy: 8.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -433.809717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.809717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.613404 (E_RNA) where: Base-Base interactions energy: -312.761 where: short stacking energy: -116.892 Base-Backbone interact. energy: 0.246 local terms energy: -126.098466 where: bonds (distance) C4'-P energy: -17.456 bonds (distance) P-C4' energy: -27.386 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -19.738 tors. eta vs tors. theta energy: -33.232 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -392.189058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.189058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.504288 (E_RNA) where: Base-Base interactions energy: -275.484 where: short stacking energy: -95.987 Base-Backbone interact. energy: 2.565 local terms energy: -124.585277 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -23.143 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -31.673 Dist. restrs. and SS energy: 5.315 (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: 9 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -370.696503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.696503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.604062 (E_RNA) where: Base-Base interactions energy: -271.929 where: short stacking energy: -89.601 Base-Backbone interact. energy: -2.591 local terms energy: -104.083762 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -22.823 flat angles C4'-P-C4' energy: -21.695 flat angles P-C4'-P energy: -8.777 tors. eta vs tors. theta energy: -24.957 Dist. restrs. and SS energy: 7.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -565.336793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.336793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.503500 (E_RNA) where: Base-Base interactions energy: -409.522 where: short stacking energy: -158.730 Base-Backbone interact. energy: -0.004 local terms energy: -155.976984 where: bonds (distance) C4'-P energy: -25.120 bonds (distance) P-C4' energy: -29.886 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -22.126 tors. eta vs tors. theta energy: -46.072 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: 3 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -485.933280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.933280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.729839 (E_RNA) where: Base-Base interactions energy: -352.426 where: short stacking energy: -129.881 Base-Backbone interact. energy: -0.240 local terms energy: -138.063940 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -33.231 Dist. restrs. and SS energy: 4.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -526.162208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.162208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.458671 (E_RNA) where: Base-Base interactions energy: -380.609 where: short stacking energy: -137.950 Base-Backbone interact. energy: -0.586 local terms energy: -145.263603 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -32.585 flat angles C4'-P-C4' energy: -25.245 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -41.415 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -492.719112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.719112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.472306 (E_RNA) where: Base-Base interactions energy: -363.397 where: short stacking energy: -135.051 Base-Backbone interact. energy: 0.930 local terms energy: -131.004921 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -30.565 flat angles C4'-P-C4' energy: -19.038 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -40.147 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -471.572545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.572545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.487305 (E_RNA) where: Base-Base interactions energy: -340.588 where: short stacking energy: -119.207 Base-Backbone interact. energy: -0.339 local terms energy: -131.559890 where: bonds (distance) C4'-P energy: -26.007 bonds (distance) P-C4' energy: -29.093 flat angles C4'-P-C4' energy: -23.073 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -38.028 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: 6, replica: 2 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -483.031596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.031596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.402614 (E_RNA) where: Base-Base interactions energy: -336.395 where: short stacking energy: -123.684 Base-Backbone interact. energy: -0.453 local terms energy: -152.554516 where: bonds (distance) C4'-P energy: -31.674 bonds (distance) P-C4' energy: -31.979 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -36.471 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -438.952161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.952161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.868101 (E_RNA) where: Base-Base interactions energy: -321.781 where: short stacking energy: -121.839 Base-Backbone interact. energy: -0.124 local terms energy: -123.962947 where: bonds (distance) C4'-P energy: -22.860 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -11.149 tors. eta vs tors. theta energy: -36.131 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: 8, replica: 8 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -431.423776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.423776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.338248 (E_RNA) where: Base-Base interactions energy: -309.672 where: short stacking energy: -103.505 Base-Backbone interact. energy: -0.317 local terms energy: -130.348948 where: bonds (distance) C4'-P energy: -20.214 bonds (distance) P-C4' energy: -24.991 flat angles C4'-P-C4' energy: -32.430 flat angles P-C4'-P energy: -16.548 tors. eta vs tors. theta energy: -36.166 Dist. restrs. and SS energy: 8.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -393.886451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.886451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.329508 (E_RNA) where: Base-Base interactions energy: -291.039 where: short stacking energy: -101.408 Base-Backbone interact. energy: -1.379 local terms energy: -111.912087 where: bonds (distance) C4'-P energy: -25.139 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -10.290 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 10.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -375.143309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.143309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.597845 (E_RNA) where: Base-Base interactions energy: -275.180 where: short stacking energy: -100.746 Base-Backbone interact. energy: 0.996 local terms energy: -110.414094 where: bonds (distance) C4'-P energy: -14.142 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -21.702 flat angles P-C4'-P energy: -19.990 tors. eta vs tors. theta energy: -26.526 Dist. restrs. and SS energy: 9.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -554.694917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.694917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.088687 (E_RNA) where: Base-Base interactions energy: -400.505 where: short stacking energy: -155.903 Base-Backbone interact. energy: -0.004 local terms energy: -154.579597 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -27.023 flat angles C4'-P-C4' energy: -30.092 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -46.578 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: 4 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -531.401601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.401601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.175275 (E_RNA) where: Base-Base interactions energy: -386.167 where: short stacking energy: -147.245 Base-Backbone interact. energy: -0.349 local terms energy: -148.659465 where: bonds (distance) C4'-P energy: -27.640 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -25.117 flat angles P-C4'-P energy: -20.851 tors. eta vs tors. theta energy: -43.570 Dist. restrs. and SS energy: 3.774 (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: 3 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -478.837289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.837289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.647432 (E_RNA) where: Base-Base interactions energy: -347.915 where: short stacking energy: -128.664 Base-Backbone interact. energy: -0.265 local terms energy: -134.466948 where: bonds (distance) C4'-P energy: -21.960 bonds (distance) P-C4' energy: -30.426 flat angles C4'-P-C4' energy: -25.999 flat angles P-C4'-P energy: -22.617 tors. eta vs tors. theta energy: -33.466 Dist. restrs. and SS energy: 3.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -484.581914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.581914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.407467 (E_RNA) where: Base-Base interactions energy: -347.948 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.292 local terms energy: -138.166535 where: bonds (distance) C4'-P energy: -26.053 bonds (distance) P-C4' energy: -22.450 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -19.712 tors. eta vs tors. theta energy: -38.259 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -475.036098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.036098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.021409 (E_RNA) where: Base-Base interactions energy: -337.372 where: short stacking energy: -125.154 Base-Backbone interact. energy: 0.460 local terms energy: -142.108469 where: bonds (distance) C4'-P energy: -25.595 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -23.471 tors. eta vs tors. theta energy: -37.904 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: 6, replica: 2 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -477.233401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.233401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.756911 (E_RNA) where: Base-Base interactions energy: -351.639 where: short stacking energy: -133.271 Base-Backbone interact. energy: -0.386 local terms energy: -130.731325 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.516 flat angles C4'-P-C4' energy: -29.735 flat angles P-C4'-P energy: -15.380 tors. eta vs tors. theta energy: -34.424 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -450.799193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.799193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.908625 (E_RNA) where: Base-Base interactions energy: -329.676 where: short stacking energy: -121.350 Base-Backbone interact. energy: -0.409 local terms energy: -128.823614 where: bonds (distance) C4'-P energy: -23.128 bonds (distance) P-C4' energy: -28.720 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -12.386 tors. eta vs tors. theta energy: -35.327 Dist. restrs. and SS energy: 8.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -401.745193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.745193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.005803 (E_RNA) where: Base-Base interactions energy: -296.256 where: short stacking energy: -114.818 Base-Backbone interact. energy: -0.905 local terms energy: -118.845479 where: bonds (distance) C4'-P energy: -24.334 bonds (distance) P-C4' energy: -20.486 flat angles C4'-P-C4' energy: -20.059 flat angles P-C4'-P energy: -21.531 tors. eta vs tors. theta energy: -32.436 Dist. restrs. and SS energy: 14.261 (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: 10 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -390.862238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.862238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.978824 (E_RNA) where: Base-Base interactions energy: -275.283 where: short stacking energy: -97.910 Base-Backbone interact. energy: -0.398 local terms energy: -119.298002 where: bonds (distance) C4'-P energy: -25.214 bonds (distance) P-C4' energy: -21.353 flat angles C4'-P-C4' energy: -27.101 flat angles P-C4'-P energy: -14.686 tors. eta vs tors. theta energy: -30.944 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: 9 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -368.788883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.788883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.439913 (E_RNA) where: Base-Base interactions energy: -269.757 where: short stacking energy: -90.134 Base-Backbone interact. energy: -1.143 local terms energy: -104.539733 where: bonds (distance) C4'-P energy: -20.750 bonds (distance) P-C4' energy: -24.338 flat angles C4'-P-C4' energy: -21.746 flat angles P-C4'-P energy: -11.105 tors. eta vs tors. theta energy: -26.601 Dist. restrs. and SS energy: 6.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -560.906588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.906588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.387332 (E_RNA) where: Base-Base interactions energy: -397.467 where: short stacking energy: -153.072 Base-Backbone interact. energy: -0.010 local terms energy: -166.055775 where: bonds (distance) C4'-P energy: -32.885 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -30.940 flat angles P-C4'-P energy: -25.338 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.146 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -533.547927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.547927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.145364 (E_RNA) where: Base-Base interactions energy: -384.809 where: short stacking energy: -139.955 Base-Backbone interact. energy: -0.395 local terms energy: -148.940997 where: bonds (distance) C4'-P energy: -29.756 bonds (distance) P-C4' energy: -30.067 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -44.259 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -474.325877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.325877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.001456 (E_RNA) where: Base-Base interactions energy: -341.245 where: short stacking energy: -113.566 Base-Backbone interact. energy: 0.184 local terms energy: -137.940514 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -29.621 flat angles C4'-P-C4' energy: -27.786 flat angles P-C4'-P energy: -17.542 tors. eta vs tors. theta energy: -39.100 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: 4, replica: 6 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -475.242322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.242322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.907339 (E_RNA) where: Base-Base interactions energy: -347.088 where: short stacking energy: -126.354 Base-Backbone interact. energy: -0.165 local terms energy: -130.654406 where: bonds (distance) C4'-P energy: -14.373 bonds (distance) P-C4' energy: -30.343 flat angles C4'-P-C4' energy: -27.852 flat angles P-C4'-P energy: -21.417 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 2.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -468.268406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.268406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.317255 (E_RNA) where: Base-Base interactions energy: -344.505 where: short stacking energy: -128.461 Base-Backbone interact. energy: -0.075 local terms energy: -128.736524 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -24.387 flat angles C4'-P-C4' energy: -23.800 flat angles P-C4'-P energy: -20.713 tors. eta vs tors. theta energy: -34.035 Dist. restrs. and SS energy: 5.049 (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: 5 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -472.121578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.121578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.548716 (E_RNA) where: Base-Base interactions energy: -348.359 where: short stacking energy: -125.643 Base-Backbone interact. energy: 0.221 local terms energy: -125.410321 where: bonds (distance) C4'-P energy: -21.325 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -24.420 flat angles P-C4'-P energy: -16.775 tors. eta vs tors. theta energy: -38.436 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: 7, replica: 7 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -443.826728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.826728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.130396 (E_RNA) where: Base-Base interactions energy: -321.497 where: short stacking energy: -129.148 Base-Backbone interact. energy: 2.773 local terms energy: -130.406257 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -27.791 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -36.358 Dist. restrs. and SS energy: 5.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -405.629773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.629773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.346364 (E_RNA) where: Base-Base interactions energy: -292.465 where: short stacking energy: -99.371 Base-Backbone interact. energy: -0.564 local terms energy: -125.316954 where: bonds (distance) C4'-P energy: -22.187 bonds (distance) P-C4' energy: -28.299 flat angles C4'-P-C4' energy: -26.862 flat angles P-C4'-P energy: -18.085 tors. eta vs tors. theta energy: -29.883 Dist. restrs. and SS energy: 12.717 (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: 10 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -386.596375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.596375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.198381 (E_RNA) where: Base-Base interactions energy: -269.440 where: short stacking energy: -96.415 Base-Backbone interact. energy: -2.444 local terms energy: -121.313651 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -26.712 flat angles C4'-P-C4' energy: -26.418 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -32.031 Dist. restrs. and SS energy: 6.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -364.395300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.395300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.398403 (E_RNA) where: Base-Base interactions energy: -264.480 where: short stacking energy: -97.207 Base-Backbone interact. energy: -0.783 local terms energy: -106.135230 where: bonds (distance) C4'-P energy: -20.932 bonds (distance) P-C4' energy: -19.930 flat angles C4'-P-C4' energy: -23.351 flat angles P-C4'-P energy: -13.412 tors. eta vs tors. theta energy: -28.510 Dist. restrs. and SS energy: 7.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -566.368261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.368261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.711855 (E_RNA) where: Base-Base interactions energy: -410.806 where: short stacking energy: -159.321 Base-Backbone interact. energy: -0.587 local terms energy: -155.319255 where: bonds (distance) C4'-P energy: -23.569 bonds (distance) P-C4' energy: -28.275 flat angles C4'-P-C4' energy: -29.787 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -48.711 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: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -540.940669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.940669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.375297 (E_RNA) where: Base-Base interactions energy: -385.106 where: short stacking energy: -142.079 Base-Backbone interact. energy: -0.416 local terms energy: -155.853794 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -26.413 flat angles P-C4'-P energy: -22.883 tors. eta vs tors. theta energy: -47.086 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: 3 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -482.293758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.293758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.873228 (E_RNA) where: Base-Base interactions energy: -354.067 where: short stacking energy: -121.595 Base-Backbone interact. energy: -0.193 local terms energy: -132.613332 where: bonds (distance) C4'-P energy: -25.954 bonds (distance) P-C4' energy: -30.411 flat angles C4'-P-C4' energy: -25.654 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 4.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -475.490728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.490728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.549845 (E_RNA) where: Base-Base interactions energy: -353.795 where: short stacking energy: -130.318 Base-Backbone interact. energy: 1.410 local terms energy: -129.165002 where: bonds (distance) C4'-P energy: -15.014 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -19.172 tors. eta vs tors. theta energy: -36.898 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -472.091599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.091599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.116197 (E_RNA) where: Base-Base interactions energy: -345.842 where: short stacking energy: -131.698 Base-Backbone interact. energy: -0.345 local terms energy: -132.929135 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -27.912 flat angles C4'-P-C4' energy: -24.067 flat angles P-C4'-P energy: -18.700 tors. eta vs tors. theta energy: -39.563 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -472.308829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.308829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.581891 (E_RNA) where: Base-Base interactions energy: -335.649 where: short stacking energy: -125.891 Base-Backbone interact. energy: 0.798 local terms energy: -141.731065 where: bonds (distance) C4'-P energy: -24.265 bonds (distance) P-C4' energy: -32.454 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -39.826 Dist. restrs. and SS energy: 4.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -441.890678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.890678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.349852 (E_RNA) where: Base-Base interactions energy: -325.354 where: short stacking energy: -118.756 Base-Backbone interact. energy: 0.014 local terms energy: -120.010674 where: bonds (distance) C4'-P energy: -15.224 bonds (distance) P-C4' energy: -29.368 flat angles C4'-P-C4' energy: -23.904 flat angles P-C4'-P energy: -18.142 tors. eta vs tors. theta energy: -33.372 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -423.262165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.262165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.513554 (E_RNA) where: Base-Base interactions energy: -321.591 where: short stacking energy: -113.244 Base-Backbone interact. energy: -0.329 local terms energy: -107.592894 where: bonds (distance) C4'-P energy: -19.494 bonds (distance) P-C4' energy: -18.853 flat angles C4'-P-C4' energy: -20.934 flat angles P-C4'-P energy: -17.174 tors. eta vs tors. theta energy: -31.139 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: 10 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -394.275189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.275189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.127507 (E_RNA) where: Base-Base interactions energy: -292.503 where: short stacking energy: -94.779 Base-Backbone interact. energy: 4.908 local terms energy: -115.532057 where: bonds (distance) C4'-P energy: -20.141 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -22.437 flat angles P-C4'-P energy: -15.472 tors. eta vs tors. theta energy: -32.011 Dist. restrs. and SS energy: 8.852 (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: 9 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -368.406533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.406533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.762640 (E_RNA) where: Base-Base interactions energy: -265.340 where: short stacking energy: -86.757 Base-Backbone interact. energy: 1.558 local terms energy: -113.980291 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -24.357 flat angles C4'-P-C4' energy: -21.089 flat angles P-C4'-P energy: -14.249 tors. eta vs tors. theta energy: -24.718 Dist. restrs. and SS energy: 9.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -560.122411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.122411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.286517 (E_RNA) where: Base-Base interactions energy: -407.305 where: short stacking energy: -161.922 Base-Backbone interact. energy: -0.003 local terms energy: -152.979194 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -25.708 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -20.217 tors. eta vs tors. theta energy: -49.417 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -522.617941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.617941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.084763 (E_RNA) where: Base-Base interactions energy: -370.100 where: short stacking energy: -143.790 Base-Backbone interact. energy: -0.922 local terms energy: -152.062140 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -15.686 tors. eta vs tors. theta energy: -44.389 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: 2 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -495.623752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.623752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.760362 (E_RNA) where: Base-Base interactions energy: -354.475 where: short stacking energy: -133.156 Base-Backbone interact. energy: -1.218 local terms energy: -146.067359 where: bonds (distance) C4'-P energy: -27.968 bonds (distance) P-C4' energy: -31.656 flat angles C4'-P-C4' energy: -31.362 flat angles P-C4'-P energy: -18.532 tors. eta vs tors. theta energy: -36.549 Dist. restrs. and SS energy: 6.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -458.836164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.836164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.404573 (E_RNA) where: Base-Base interactions energy: -322.821 where: short stacking energy: -128.229 Base-Backbone interact. energy: 0.182 local terms energy: -141.765584 where: bonds (distance) C4'-P energy: -22.067 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 5.568 (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: 5 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -492.687259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.687259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.955201 (E_RNA) where: Base-Base interactions energy: -353.887 where: short stacking energy: -124.297 Base-Backbone interact. energy: 0.103 local terms energy: -140.172108 where: bonds (distance) C4'-P energy: -27.107 bonds (distance) P-C4' energy: -28.460 flat angles C4'-P-C4' energy: -24.106 flat angles P-C4'-P energy: -22.901 tors. eta vs tors. theta energy: -37.598 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -462.868654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.868654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.431408 (E_RNA) where: Base-Base interactions energy: -328.223 where: short stacking energy: -123.789 Base-Backbone interact. energy: -0.135 local terms energy: -138.245846 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -33.355 flat angles C4'-P-C4' energy: -31.351 flat angles P-C4'-P energy: -14.007 tors. eta vs tors. theta energy: -34.999 Dist. restrs. and SS energy: 3.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -442.619740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.619740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.205558 (E_RNA) where: Base-Base interactions energy: -312.620 where: short stacking energy: -107.487 Base-Backbone interact. energy: -0.416 local terms energy: -133.169772 where: bonds (distance) C4'-P energy: -22.851 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -28.173 flat angles P-C4'-P energy: -19.720 tors. eta vs tors. theta energy: -33.657 Dist. restrs. and SS energy: 3.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -410.187724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.187724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.878020 (E_RNA) where: Base-Base interactions energy: -300.983 where: short stacking energy: -106.939 Base-Backbone interact. energy: -0.370 local terms energy: -115.524889 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -23.024 flat angles C4'-P-C4' energy: -20.098 flat angles P-C4'-P energy: -20.833 tors. eta vs tors. theta energy: -28.816 Dist. restrs. and SS energy: 6.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -381.609631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.609631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.149251 (E_RNA) where: Base-Base interactions energy: -294.111 where: short stacking energy: -105.225 Base-Backbone interact. energy: 0.381 local terms energy: -99.419133 where: bonds (distance) C4'-P energy: -19.364 bonds (distance) P-C4' energy: -13.486 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -8.410 tors. eta vs tors. theta energy: -29.903 Dist. restrs. and SS energy: 11.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -352.437610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.437610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.012330 (E_RNA) where: Base-Base interactions energy: -242.849 where: short stacking energy: -89.964 Base-Backbone interact. energy: -0.953 local terms energy: -120.210222 where: bonds (distance) C4'-P energy: -18.389 bonds (distance) P-C4' energy: -24.530 flat angles C4'-P-C4' energy: -22.221 flat angles P-C4'-P energy: -23.305 tors. eta vs tors. theta energy: -31.765 Dist. restrs. and SS energy: 11.575 (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: 1 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -559.812487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.812487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.020098 (E_RNA) where: Base-Base interactions energy: -406.496 where: short stacking energy: -158.431 Base-Backbone interact. energy: -0.001 local terms energy: -155.260941 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -33.868 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -47.384 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -533.556247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.556247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.722622 (E_RNA) where: Base-Base interactions energy: -384.172 where: short stacking energy: -146.869 Base-Backbone interact. energy: 0.312 local terms energy: -149.862731 where: bonds (distance) C4'-P energy: -24.762 bonds (distance) P-C4' energy: -26.511 flat angles C4'-P-C4' energy: -28.819 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -47.272 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: 2 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -502.148800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.148800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.247860 (E_RNA) where: Base-Base interactions energy: -372.197 where: short stacking energy: -132.114 Base-Backbone interact. energy: -0.219 local terms energy: -134.539288 where: bonds (distance) C4'-P energy: -19.860 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -32.502 flat angles P-C4'-P energy: -16.146 tors. eta vs tors. theta energy: -37.473 Dist. restrs. and SS energy: 4.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.708 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -504.995133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.995133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.657021 (E_RNA) where: Base-Base interactions energy: -364.993 where: short stacking energy: -133.186 Base-Backbone interact. energy: -0.004 local terms energy: -141.659819 where: bonds (distance) C4'-P energy: -29.109 bonds (distance) P-C4' energy: -23.900 flat angles C4'-P-C4' energy: -28.509 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -38.149 Dist. restrs. and SS energy: 1.662 (S_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: 31 Temperature: 1.100000 Total energy: -465.837797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.837797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.284616 (E_RNA) where: Base-Base interactions energy: -340.119 where: short stacking energy: -110.737 Base-Backbone interact. energy: 0.171 local terms energy: -128.336873 where: bonds (distance) C4'-P energy: -19.262 bonds (distance) P-C4' energy: -24.943 flat angles C4'-P-C4' energy: -27.419 flat angles P-C4'-P energy: -22.603 tors. eta vs tors. theta energy: -34.110 Dist. restrs. and SS energy: 2.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -451.808885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.808885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.865035 (E_RNA) where: Base-Base interactions energy: -328.049 where: short stacking energy: -122.785 Base-Backbone interact. energy: 1.913 local terms energy: -130.729138 where: bonds (distance) C4'-P energy: -22.228 bonds (distance) P-C4' energy: -28.212 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -34.677 Dist. restrs. and SS energy: 5.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -454.625792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.625792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.448221 (E_RNA) where: Base-Base interactions energy: -338.167 where: short stacking energy: -113.224 Base-Backbone interact. energy: -0.349 local terms energy: -123.932794 where: bonds (distance) C4'-P energy: -25.002 bonds (distance) P-C4' energy: -22.842 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: -36.273 Dist. restrs. and SS energy: 7.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -400.954595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.954595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.046955 (E_RNA) where: Base-Base interactions energy: -285.482 where: short stacking energy: -93.871 Base-Backbone interact. energy: -0.702 local terms energy: -119.862319 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -17.178 flat angles C4'-P-C4' energy: -25.608 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -29.841 Dist. restrs. and SS energy: 5.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -383.647589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.647589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.814747 (E_RNA) where: Base-Base interactions energy: -267.397 where: short stacking energy: -101.669 Base-Backbone interact. energy: -1.788 local terms energy: -121.630139 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -29.174 flat angles P-C4'-P energy: -13.293 tors. eta vs tors. theta energy: -29.649 Dist. restrs. and SS energy: 7.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -368.281240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.281240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.524446 (E_RNA) where: Base-Base interactions energy: -258.324 where: short stacking energy: -103.653 Base-Backbone interact. energy: 1.720 local terms energy: -127.920629 where: bonds (distance) C4'-P energy: -23.846 bonds (distance) P-C4' energy: -23.156 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -18.259 tors. eta vs tors. theta energy: -30.148 Dist. restrs. and SS energy: 16.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -571.271138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.271138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.433640 (E_RNA) where: Base-Base interactions energy: -412.279 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.050 local terms energy: -159.104453 where: bonds (distance) C4'-P energy: -21.903 bonds (distance) P-C4' energy: -31.414 flat angles C4'-P-C4' energy: -33.111 flat angles P-C4'-P energy: -22.593 tors. eta vs tors. theta energy: -50.083 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -540.868988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.868988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.928983 (E_RNA) where: Base-Base interactions energy: -387.135 where: short stacking energy: -145.948 Base-Backbone interact. energy: -0.100 local terms energy: -153.693702 where: bonds (distance) C4'-P energy: -28.993 bonds (distance) P-C4' energy: -30.149 flat angles C4'-P-C4' energy: -29.256 flat angles P-C4'-P energy: -19.162 tors. eta vs tors. theta energy: -46.134 Dist. restrs. and SS energy: 0.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -502.251037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.251037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.139472 (E_RNA) where: Base-Base interactions energy: -356.034 where: short stacking energy: -129.985 Base-Backbone interact. energy: -0.009 local terms energy: -150.783998 where: bonds (distance) C4'-P energy: -30.772 bonds (distance) P-C4' energy: -29.432 flat angles C4'-P-C4' energy: -34.881 flat angles P-C4'-P energy: -17.942 tors. eta vs tors. theta energy: -37.757 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.688 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -473.451944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.451944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.726941 (E_RNA) where: Base-Base interactions energy: -348.626 where: short stacking energy: -121.258 Base-Backbone interact. energy: -0.513 local terms energy: -132.587298 where: bonds (distance) C4'-P energy: -27.205 bonds (distance) P-C4' energy: -26.596 flat angles C4'-P-C4' energy: -27.479 flat angles P-C4'-P energy: -13.926 tors. eta vs tors. theta energy: -37.381 Dist. restrs. and SS energy: 8.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -463.598298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.598298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.853779 (E_RNA) where: Base-Base interactions energy: -335.905 where: short stacking energy: -121.480 Base-Backbone interact. energy: 2.340 local terms energy: -133.289250 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -30.689 flat angles C4'-P-C4' energy: -31.911 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -32.921 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: 6, replica: 3 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -463.785509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.785509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.243943 (E_RNA) where: Base-Base interactions energy: -341.601 where: short stacking energy: -130.173 Base-Backbone interact. energy: 0.061 local terms energy: -124.704175 where: bonds (distance) C4'-P energy: -25.891 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -18.057 tors. eta vs tors. theta energy: -37.643 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: 7, replica: 6 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -451.656718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.656718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.966583 (E_RNA) where: Base-Base interactions energy: -322.474 where: short stacking energy: -117.412 Base-Backbone interact. energy: -0.004 local terms energy: -132.616668 where: bonds (distance) C4'-P energy: -26.391 bonds (distance) P-C4' energy: -28.962 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -16.667 tors. eta vs tors. theta energy: -35.433 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -402.061830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.061830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.508610 (E_RNA) where: Base-Base interactions energy: -285.162 where: short stacking energy: -102.875 Base-Backbone interact. energy: -0.021 local terms energy: -122.390352 where: bonds (distance) C4'-P energy: -23.349 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -13.733 tors. eta vs tors. theta energy: -29.744 Dist. restrs. and SS energy: 5.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -387.423889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.423889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.904023 (E_RNA) where: Base-Base interactions energy: -287.864 where: short stacking energy: -104.571 Base-Backbone interact. energy: 0.335 local terms energy: -112.375008 where: bonds (distance) C4'-P energy: -19.349 bonds (distance) P-C4' energy: -18.419 flat angles C4'-P-C4' energy: -31.592 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -28.326 Dist. restrs. and SS energy: 12.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -370.214481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.214481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.104185 (E_RNA) where: Base-Base interactions energy: -266.836 where: short stacking energy: -95.312 Base-Backbone interact. energy: -0.985 local terms energy: -118.283476 where: bonds (distance) C4'-P energy: -21.783 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -27.001 flat angles P-C4'-P energy: -15.675 tors. eta vs tors. theta energy: -27.904 Dist. restrs. and SS energy: 15.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -571.156095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.582666 (E_RNA) where: Base-Base interactions energy: -408.867 where: short stacking energy: -162.022 Base-Backbone interact. energy: -0.001 local terms energy: -162.714303 where: bonds (distance) C4'-P energy: -24.995 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -31.553 flat angles P-C4'-P energy: -23.239 tors. eta vs tors. theta energy: -52.356 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: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -508.047959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.047959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.799518 (E_RNA) where: Base-Base interactions energy: -377.825 where: short stacking energy: -139.607 Base-Backbone interact. energy: 2.572 local terms energy: -133.768264 where: bonds (distance) C4'-P energy: -29.104 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -21.281 flat angles P-C4'-P energy: -19.127 tors. eta vs tors. theta energy: -36.387 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -528.628736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.628736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.990896 (E_RNA) where: Base-Base interactions energy: -378.049 where: short stacking energy: -139.728 Base-Backbone interact. energy: -0.703 local terms energy: -150.622237 where: bonds (distance) C4'-P energy: -27.082 bonds (distance) P-C4' energy: -26.510 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -45.112 Dist. restrs. and SS energy: 0.362 (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: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -471.931067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.931067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.629910 (E_RNA) where: Base-Base interactions energy: -346.011 where: short stacking energy: -118.636 Base-Backbone interact. energy: 0.687 local terms energy: -131.306144 where: bonds (distance) C4'-P energy: -30.698 bonds (distance) P-C4' energy: -29.394 flat angles C4'-P-C4' energy: -23.716 flat angles P-C4'-P energy: -17.255 tors. eta vs tors. theta energy: -30.243 Dist. restrs. and SS energy: 4.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -469.798592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.798592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.382942 (E_RNA) where: Base-Base interactions energy: -347.630 where: short stacking energy: -131.846 Base-Backbone interact. energy: -0.023 local terms energy: -131.729803 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -27.554 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -19.205 tors. eta vs tors. theta energy: -34.829 Dist. restrs. and SS energy: 9.584 (S_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: 33 Temperature: 1.150000 Total energy: -440.310607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.310607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.737055 (E_RNA) where: Base-Base interactions energy: -330.164 where: short stacking energy: -118.784 Base-Backbone interact. energy: -1.694 local terms energy: -110.879262 where: bonds (distance) C4'-P energy: -16.738 bonds (distance) P-C4' energy: -17.844 flat angles C4'-P-C4' energy: -21.838 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -33.178 Dist. restrs. and SS energy: 2.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -464.522993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.522993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.767186 (E_RNA) where: Base-Base interactions energy: -350.749 where: short stacking energy: -130.559 Base-Backbone interact. energy: 0.554 local terms energy: -118.791385 where: bonds (distance) C4'-P energy: -13.198 bonds (distance) P-C4' energy: -23.255 flat angles C4'-P-C4' energy: -23.590 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -40.371 Dist. restrs. and SS energy: 3.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.219 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -402.797622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.797622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.297209 (E_RNA) where: Base-Base interactions energy: -297.113 where: short stacking energy: -111.295 Base-Backbone interact. energy: 0.525 local terms energy: -119.708722 where: bonds (distance) C4'-P energy: -21.461 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -24.232 flat angles P-C4'-P energy: -16.618 tors. eta vs tors. theta energy: -30.068 Dist. restrs. and SS energy: 13.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -401.131877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.131877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.895219 (E_RNA) where: Base-Base interactions energy: -296.732 where: short stacking energy: -109.659 Base-Backbone interact. energy: -0.115 local terms energy: -111.417777 where: bonds (distance) C4'-P energy: -20.616 bonds (distance) P-C4' energy: -16.512 flat angles C4'-P-C4' energy: -25.662 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -33.305 Dist. restrs. and SS energy: 6.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.369 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -355.439733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.439733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.316902 (E_RNA) where: Base-Base interactions energy: -275.099 where: short stacking energy: -83.393 Base-Backbone interact. energy: -1.498 local terms energy: -93.806729 where: bonds (distance) C4'-P energy: -16.695 bonds (distance) P-C4' energy: -19.896 flat angles C4'-P-C4' energy: -16.431 flat angles P-C4'-P energy: -8.530 tors. eta vs tors. theta energy: -32.254 Dist. restrs. and SS energy: 14.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -566.182911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.182911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.755050 (E_RNA) where: Base-Base interactions energy: -409.323 where: short stacking energy: -158.394 Base-Backbone interact. energy: -0.290 local terms energy: -157.141731 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -27.103 flat angles C4'-P-C4' energy: -33.217 flat angles P-C4'-P energy: -21.508 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -510.501008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.501008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.537156 (E_RNA) where: Base-Base interactions energy: -377.702 where: short stacking energy: -136.524 Base-Backbone interact. energy: -0.072 local terms energy: -134.241213 where: bonds (distance) C4'-P energy: -24.948 bonds (distance) P-C4' energy: -30.744 flat angles C4'-P-C4' energy: -28.130 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -34.235 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.478 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -523.738043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.738043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.306983 (E_RNA) where: Base-Base interactions energy: -379.913 where: short stacking energy: -145.595 Base-Backbone interact. energy: -0.234 local terms energy: -144.159486 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -22.067 flat angles C4'-P-C4' energy: -24.641 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -45.241 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: 7 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -466.970292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.970292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.521724 (E_RNA) where: Base-Base interactions energy: -334.945 where: short stacking energy: -111.557 Base-Backbone interact. energy: -0.056 local terms energy: -137.521177 where: bonds (distance) C4'-P energy: -30.018 bonds (distance) P-C4' energy: -27.288 flat angles C4'-P-C4' energy: -27.620 flat angles P-C4'-P energy: -18.004 tors. eta vs tors. theta energy: -34.591 Dist. restrs. and SS energy: 5.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -453.052323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.052323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.540435 (E_RNA) where: Base-Base interactions energy: -330.706 where: short stacking energy: -113.612 Base-Backbone interact. energy: -0.036 local terms energy: -127.798286 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -20.075 flat angles C4'-P-C4' energy: -23.713 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -37.540 Dist. restrs. and SS energy: 5.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -468.174458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.174458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.836875 (E_RNA) where: Base-Base interactions energy: -341.569 where: short stacking energy: -129.774 Base-Backbone interact. energy: -0.620 local terms energy: -134.648248 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.160 flat angles C4'-P-C4' energy: -29.604 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -37.154 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: 7, replica: 6 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -464.779083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.779083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.734342 (E_RNA) where: Base-Base interactions energy: -350.545 where: short stacking energy: -125.879 Base-Backbone interact. energy: 0.260 local terms energy: -117.448936 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -11.712 tors. eta vs tors. theta energy: -39.251 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -384.978434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.978434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.397691 (E_RNA) where: Base-Base interactions energy: -276.628 where: short stacking energy: -104.086 Base-Backbone interact. energy: -2.506 local terms energy: -119.263079 where: bonds (distance) C4'-P energy: -16.074 bonds (distance) P-C4' energy: -24.741 flat angles C4'-P-C4' energy: -27.820 flat angles P-C4'-P energy: -21.728 tors. eta vs tors. theta energy: -28.901 Dist. restrs. and SS energy: 13.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -373.152551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.152551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.890405 (E_RNA) where: Base-Base interactions energy: -274.049 where: short stacking energy: -102.311 Base-Backbone interact. energy: -0.277 local terms energy: -109.564624 where: bonds (distance) C4'-P energy: -25.501 bonds (distance) P-C4' energy: -18.113 flat angles C4'-P-C4' energy: -23.508 flat angles P-C4'-P energy: -13.454 tors. eta vs tors. theta energy: -28.989 Dist. restrs. and SS energy: 10.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -341.840323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.840323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.587401 (E_RNA) where: Base-Base interactions energy: -236.757 where: short stacking energy: -75.720 Base-Backbone interact. energy: 0.245 local terms energy: -117.075447 where: bonds (distance) C4'-P energy: -28.376 bonds (distance) P-C4' energy: -24.559 flat angles C4'-P-C4' energy: -22.424 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -22.491 Dist. restrs. and SS energy: 11.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -569.436928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.436928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.595497 (E_RNA) where: Base-Base interactions energy: -405.934 where: short stacking energy: -158.228 Base-Backbone interact. energy: -0.001 local terms energy: -163.660273 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.491 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.557 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -531.823878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.823878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.340158 (E_RNA) where: Base-Base interactions energy: -381.618 where: short stacking energy: -146.955 Base-Backbone interact. energy: 0.650 local terms energy: -151.372345 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -27.628 flat angles P-C4'-P energy: -17.387 tors. eta vs tors. theta energy: -49.894 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: 3, replica: 5 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -490.237217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.237217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.560657 (E_RNA) where: Base-Base interactions energy: -369.870 where: short stacking energy: -136.982 Base-Backbone interact. energy: -0.036 local terms energy: -125.396620 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -29.696 flat angles P-C4'-P energy: -15.689 tors. eta vs tors. theta energy: -34.908 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.742 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -472.286363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.286363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.724547 (E_RNA) where: Base-Base interactions energy: -338.777 where: short stacking energy: -122.261 Base-Backbone interact. energy: -0.202 local terms energy: -140.744691 where: bonds (distance) C4'-P energy: -34.158 bonds (distance) P-C4' energy: -25.944 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -16.000 tors. eta vs tors. theta energy: -33.771 Dist. restrs. and SS energy: 7.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -449.621027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.621027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.858129 (E_RNA) where: Base-Base interactions energy: -311.753 where: short stacking energy: -116.928 Base-Backbone interact. energy: -0.154 local terms energy: -142.951830 where: bonds (distance) C4'-P energy: -28.053 bonds (distance) P-C4' energy: -23.285 flat angles C4'-P-C4' energy: -30.490 flat angles P-C4'-P energy: -22.669 tors. eta vs tors. theta energy: -38.456 Dist. restrs. and SS energy: 5.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -463.358181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.358181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.603565 (E_RNA) where: Base-Base interactions energy: -339.548 where: short stacking energy: -118.754 Base-Backbone interact. energy: 0.096 local terms energy: -134.150797 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -23.770 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -18.450 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 10.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -461.808666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.808666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.039303 (E_RNA) where: Base-Base interactions energy: -337.739 where: short stacking energy: -122.008 Base-Backbone interact. energy: -0.165 local terms energy: -127.135620 where: bonds (distance) C4'-P energy: -22.237 bonds (distance) P-C4' energy: -21.909 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -16.782 tors. eta vs tors. theta energy: -41.113 Dist. restrs. and SS energy: 3.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -402.766474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.766474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.498328 (E_RNA) where: Base-Base interactions energy: -310.082 where: short stacking energy: -103.316 Base-Backbone interact. energy: -0.130 local terms energy: -98.286109 where: bonds (distance) C4'-P energy: -16.224 bonds (distance) P-C4' energy: -24.131 flat angles C4'-P-C4' energy: -17.713 flat angles P-C4'-P energy: -11.484 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 5.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -364.439259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.439259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.637235 (E_RNA) where: Base-Base interactions energy: -253.198 where: short stacking energy: -95.443 Base-Backbone interact. energy: -3.277 local terms energy: -123.161911 where: bonds (distance) C4'-P energy: -22.847 bonds (distance) P-C4' energy: -32.309 flat angles C4'-P-C4' energy: -26.720 flat angles P-C4'-P energy: -13.778 tors. eta vs tors. theta energy: -27.508 Dist. restrs. and SS energy: 15.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -347.148202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.148202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.855600 (E_RNA) where: Base-Base interactions energy: -263.268 where: short stacking energy: -92.550 Base-Backbone interact. energy: -0.281 local terms energy: -96.307080 where: bonds (distance) C4'-P energy: -14.400 bonds (distance) P-C4' energy: -20.062 flat angles C4'-P-C4' energy: -20.720 flat angles P-C4'-P energy: -14.630 tors. eta vs tors. theta energy: -26.495 Dist. restrs. and SS energy: 12.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -570.334068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.334068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403355 (E_RNA) where: Base-Base interactions energy: -412.444 where: short stacking energy: -160.510 Base-Backbone interact. energy: -0.161 local terms energy: -157.798652 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -25.504 flat angles C4'-P-C4' energy: -31.894 flat angles P-C4'-P energy: -23.616 tors. eta vs tors. theta energy: -49.186 Dist. restrs. and SS energy: 0.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -533.954870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.954870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.553896 (E_RNA) where: Base-Base interactions energy: -387.435 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.016 local terms energy: -148.103336 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -24.198 flat angles C4'-P-C4' energy: -29.616 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -49.018 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -502.120352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.120352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.702550 (E_RNA) where: Base-Base interactions energy: -370.998 where: short stacking energy: -129.174 Base-Backbone interact. energy: -0.015 local terms energy: -133.520146 where: bonds (distance) C4'-P energy: -26.943 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -24.038 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -39.780 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.830 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -484.591462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.591462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.586578 (E_RNA) where: Base-Base interactions energy: -351.773 where: short stacking energy: -126.027 Base-Backbone interact. energy: -0.260 local terms energy: -138.553898 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -26.503 flat angles C4'-P-C4' energy: -28.199 flat angles P-C4'-P energy: -18.885 tors. eta vs tors. theta energy: -37.481 Dist. restrs. and SS energy: 5.995 (S_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: 36 Temperature: 1.100000 Total energy: -453.085269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.085269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.174832 (E_RNA) where: Base-Base interactions energy: -340.590 where: short stacking energy: -113.428 Base-Backbone interact. energy: 5.639 local terms energy: -124.871333 where: bonds (distance) C4'-P energy: -26.446 bonds (distance) P-C4' energy: -20.898 flat angles C4'-P-C4' energy: -28.265 flat angles P-C4'-P energy: -14.173 tors. eta vs tors. theta energy: -35.089 Dist. restrs. and SS energy: 6.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.648 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -432.079748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.079748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.749105 (E_RNA) where: Base-Base interactions energy: -321.590 where: short stacking energy: -112.518 Base-Backbone interact. energy: 0.512 local terms energy: -123.671166 where: bonds (distance) C4'-P energy: -17.793 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -26.695 flat angles P-C4'-P energy: -21.599 tors. eta vs tors. theta energy: -31.845 Dist. restrs. and SS energy: 12.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -470.961610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.961610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.935178 (E_RNA) where: Base-Base interactions energy: -345.431 where: short stacking energy: -129.122 Base-Backbone interact. energy: -1.040 local terms energy: -125.464456 where: bonds (distance) C4'-P energy: -14.376 bonds (distance) P-C4' energy: -28.504 flat angles C4'-P-C4' energy: -21.570 flat angles P-C4'-P energy: -20.152 tors. eta vs tors. theta energy: -40.863 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -404.238487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.238487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.521648 (E_RNA) where: Base-Base interactions energy: -293.323 where: short stacking energy: -111.337 Base-Backbone interact. energy: -0.365 local terms energy: -119.834064 where: bonds (distance) C4'-P energy: -23.018 bonds (distance) P-C4' energy: -24.833 flat angles C4'-P-C4' energy: -26.038 flat angles P-C4'-P energy: -13.608 tors. eta vs tors. theta energy: -32.337 Dist. restrs. and SS energy: 9.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -361.089824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.089824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.454465 (E_RNA) where: Base-Base interactions energy: -266.593 where: short stacking energy: -99.168 Base-Backbone interact. energy: 0.026 local terms energy: -103.887069 where: bonds (distance) C4'-P energy: -22.701 bonds (distance) P-C4' energy: -23.332 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -10.425 tors. eta vs tors. theta energy: -22.339 Dist. restrs. and SS energy: 9.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -347.398135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.398135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.657643 (E_RNA) where: Base-Base interactions energy: -256.989 where: short stacking energy: -101.967 Base-Backbone interact. energy: 4.809 local terms energy: -110.477328 where: bonds (distance) C4'-P energy: -21.764 bonds (distance) P-C4' energy: -23.647 flat angles C4'-P-C4' energy: -26.197 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -23.706 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: 1, replica: 1 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -568.755210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.755210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.153623 (E_RNA) where: Base-Base interactions energy: -398.729 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.002 local terms energy: -170.422177 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -33.445 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -22.125 tors. eta vs tors. theta energy: -50.831 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: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -539.161886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.161886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.399454 (E_RNA) where: Base-Base interactions energy: -398.281 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.080 local terms energy: -141.038824 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -22.597 flat angles C4'-P-C4' energy: -27.453 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -46.447 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: 5 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -506.510258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.510258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.550122 (E_RNA) where: Base-Base interactions energy: -366.445 where: short stacking energy: -134.153 Base-Backbone interact. energy: -0.013 local terms energy: -141.092692 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -28.761 flat angles C4'-P-C4' energy: -32.359 flat angles P-C4'-P energy: -21.562 tors. eta vs tors. theta energy: -36.686 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -476.134365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.134365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.188725 (E_RNA) where: Base-Base interactions energy: -344.368 where: short stacking energy: -125.304 Base-Backbone interact. energy: 2.339 local terms energy: -141.159693 where: bonds (distance) C4'-P energy: -22.687 bonds (distance) P-C4' energy: -30.676 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -20.769 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 7.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -467.089389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.089389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.342513 (E_RNA) where: Base-Base interactions energy: -345.321 where: short stacking energy: -124.364 Base-Backbone interact. energy: 1.512 local terms energy: -132.533566 where: bonds (distance) C4'-P energy: -22.944 bonds (distance) P-C4' energy: -27.677 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -13.513 tors. eta vs tors. theta energy: -37.123 Dist. restrs. and SS energy: 9.253 (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: 6 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -476.705106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.705106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.225711 (E_RNA) where: Base-Base interactions energy: -351.512 where: short stacking energy: -129.539 Base-Backbone interact. energy: 0.432 local terms energy: -127.145661 where: bonds (distance) C4'-P energy: -19.164 bonds (distance) P-C4' energy: -25.286 flat angles C4'-P-C4' energy: -25.101 flat angles P-C4'-P energy: -15.847 tors. eta vs tors. theta energy: -41.747 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -438.028384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.028384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.919984 (E_RNA) where: Base-Base interactions energy: -320.661 where: short stacking energy: -110.238 Base-Backbone interact. energy: -0.010 local terms energy: -121.248176 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -18.690 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -15.762 tors. eta vs tors. theta energy: -32.034 Dist. restrs. and SS energy: 3.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -372.234363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.234363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.031809 (E_RNA) where: Base-Base interactions energy: -258.274 where: short stacking energy: -95.149 Base-Backbone interact. energy: -0.298 local terms energy: -123.459848 where: bonds (distance) C4'-P energy: -27.473 bonds (distance) P-C4' energy: -31.394 flat angles C4'-P-C4' energy: -24.598 flat angles P-C4'-P energy: -12.865 tors. eta vs tors. theta energy: -27.130 Dist. restrs. and SS energy: 9.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -392.815104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.815104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.363708 (E_RNA) where: Base-Base interactions energy: -283.714 where: short stacking energy: -103.069 Base-Backbone interact. energy: 1.661 local terms energy: -119.310606 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -18.764 flat angles C4'-P-C4' energy: -27.591 flat angles P-C4'-P energy: -12.643 tors. eta vs tors. theta energy: -32.159 Dist. restrs. and SS energy: 8.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -325.444833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.444833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.706948 (E_RNA) where: Base-Base interactions energy: -240.097 where: short stacking energy: -85.331 Base-Backbone interact. energy: -0.195 local terms energy: -98.414601 where: bonds (distance) C4'-P energy: -17.083 bonds (distance) P-C4' energy: -19.042 flat angles C4'-P-C4' energy: -20.860 flat angles P-C4'-P energy: -12.385 tors. eta vs tors. theta energy: -29.045 Dist. restrs. and SS energy: 13.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -548.902425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.902425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.147777 (E_RNA) where: Base-Base interactions energy: -390.851 where: short stacking energy: -154.042 Base-Backbone interact. energy: -0.026 local terms energy: -159.270583 where: bonds (distance) C4'-P energy: -28.711 bonds (distance) P-C4' energy: -27.838 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -47.719 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -565.301946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.301946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.551089 (E_RNA) where: Base-Base interactions energy: -404.313 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.002 local terms energy: -161.235494 where: bonds (distance) C4'-P energy: -27.626 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -49.066 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -508.508531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.508531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.296588 (E_RNA) where: Base-Base interactions energy: -365.046 where: short stacking energy: -138.537 Base-Backbone interact. energy: -0.006 local terms energy: -146.245074 where: bonds (distance) C4'-P energy: -22.078 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -29.199 flat angles P-C4'-P energy: -24.140 tors. eta vs tors. theta energy: -36.922 Dist. restrs. and SS energy: 2.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -484.645743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.645743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.804833 (E_RNA) where: Base-Base interactions energy: -350.334 where: short stacking energy: -127.175 Base-Backbone interact. energy: -0.133 local terms energy: -141.577450 where: bonds (distance) C4'-P energy: -26.190 bonds (distance) P-C4' energy: -32.190 flat angles C4'-P-C4' energy: -24.651 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -36.683 Dist. restrs. and SS energy: 7.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.240 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -472.724068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.724068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.819936 (E_RNA) where: Base-Base interactions energy: -338.218 where: short stacking energy: -128.092 Base-Backbone interact. energy: -0.037 local terms energy: -139.564658 where: bonds (distance) C4'-P energy: -18.554 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -31.590 flat angles P-C4'-P energy: -18.430 tors. eta vs tors. theta energy: -44.767 Dist. restrs. and SS energy: 5.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -442.543494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.543494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.073313 (E_RNA) where: Base-Base interactions energy: -321.598 where: short stacking energy: -111.872 Base-Backbone interact. energy: -0.109 local terms energy: -124.366094 where: bonds (distance) C4'-P energy: -22.758 bonds (distance) P-C4' energy: -29.219 flat angles C4'-P-C4' energy: -20.093 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -32.312 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -414.983077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.983077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.047001 (E_RNA) where: Base-Base interactions energy: -306.293 where: short stacking energy: -107.610 Base-Backbone interact. energy: -0.333 local terms energy: -115.420115 where: bonds (distance) C4'-P energy: -19.088 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -19.677 flat angles P-C4'-P energy: -17.574 tors. eta vs tors. theta energy: -34.567 Dist. restrs. and SS energy: 7.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -363.217181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.217181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.246318 (E_RNA) where: Base-Base interactions energy: -268.203 where: short stacking energy: -92.141 Base-Backbone interact. energy: 0.591 local terms energy: -103.634426 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -23.333 flat angles C4'-P-C4' energy: -23.104 flat angles P-C4'-P energy: -11.775 tors. eta vs tors. theta energy: -22.405 Dist. restrs. and SS energy: 8.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -410.627082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.627082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.563431 (E_RNA) where: Base-Base interactions energy: -301.231 where: short stacking energy: -113.521 Base-Backbone interact. energy: -0.307 local terms energy: -117.024944 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -19.665 flat angles P-C4'-P energy: -16.920 tors. eta vs tors. theta energy: -30.973 Dist. restrs. and SS energy: 7.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -339.970439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.970439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.065710 (E_RNA) where: Base-Base interactions energy: -252.100 where: short stacking energy: -93.351 Base-Backbone interact. energy: -2.347 local terms energy: -96.618469 where: bonds (distance) C4'-P energy: -17.300 bonds (distance) P-C4' energy: -20.048 flat angles C4'-P-C4' energy: -19.530 flat angles P-C4'-P energy: -13.278 tors. eta vs tors. theta energy: -26.462 Dist. restrs. and SS energy: 11.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -537.355652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.355652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.430281 (E_RNA) where: Base-Base interactions energy: -386.639 where: short stacking energy: -152.979 Base-Backbone interact. energy: -0.037 local terms energy: -152.754373 where: bonds (distance) C4'-P energy: -22.027 bonds (distance) P-C4' energy: -28.689 flat angles C4'-P-C4' energy: -28.062 flat angles P-C4'-P energy: -24.804 tors. eta vs tors. theta energy: -49.172 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -562.811893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.811893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.386445 (E_RNA) where: Base-Base interactions energy: -404.329 where: short stacking energy: -156.927 Base-Backbone interact. energy: -0.001 local terms energy: -159.056192 where: bonds (distance) C4'-P energy: -19.016 bonds (distance) P-C4' energy: -33.198 flat angles C4'-P-C4' energy: -33.155 flat angles P-C4'-P energy: -23.339 tors. eta vs tors. theta energy: -50.347 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: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -513.695004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.695004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.900520 (E_RNA) where: Base-Base interactions energy: -372.608 where: short stacking energy: -140.171 Base-Backbone interact. energy: -0.219 local terms energy: -143.162052 where: bonds (distance) C4'-P energy: -27.048 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -29.652 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -38.485 Dist. restrs. and SS energy: 2.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.089 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -483.818077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.818077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.272610 (E_RNA) where: Base-Base interactions energy: -349.510 where: short stacking energy: -129.762 Base-Backbone interact. energy: -0.167 local terms energy: -141.595893 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -24.632 flat angles C4'-P-C4' energy: -31.151 flat angles P-C4'-P energy: -22.650 tors. eta vs tors. theta energy: -34.882 Dist. restrs. and SS energy: 7.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -479.712815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.712815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.681873 (E_RNA) where: Base-Base interactions energy: -343.416 where: short stacking energy: -130.505 Base-Backbone interact. energy: -0.380 local terms energy: -144.886581 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -26.694 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -41.015 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: 6, replica: 3 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -420.361502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.361502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.502537 (E_RNA) where: Base-Base interactions energy: -301.290 where: short stacking energy: -91.778 Base-Backbone interact. energy: -0.657 local terms energy: -121.555516 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -27.919 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -28.164 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -442.173031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.173031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.150573 (E_RNA) where: Base-Base interactions energy: -315.105 where: short stacking energy: -109.386 Base-Backbone interact. energy: -0.295 local terms energy: -132.750354 where: bonds (distance) C4'-P energy: -21.153 bonds (distance) P-C4' energy: -25.780 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -31.301 Dist. restrs. and SS energy: 5.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -399.825079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.825079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.616271 (E_RNA) where: Base-Base interactions energy: -293.976 where: short stacking energy: -107.882 Base-Backbone interact. energy: -2.196 local terms energy: -113.444644 where: bonds (distance) C4'-P energy: -20.162 bonds (distance) P-C4' energy: -19.864 flat angles C4'-P-C4' energy: -26.327 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -26.250 Dist. restrs. and SS energy: 9.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -382.978999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.978999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.701819 (E_RNA) where: Base-Base interactions energy: -300.763 where: short stacking energy: -101.448 Base-Backbone interact. energy: 1.333 local terms energy: -87.272510 where: bonds (distance) C4'-P energy: -20.628 bonds (distance) P-C4' energy: -20.052 flat angles C4'-P-C4' energy: -12.223 flat angles P-C4'-P energy: -12.108 tors. eta vs tors. theta energy: -22.261 Dist. restrs. and SS energy: 3.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -350.800573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.800573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.182818 (E_RNA) where: Base-Base interactions energy: -256.738 where: short stacking energy: -88.765 Base-Backbone interact. energy: 2.099 local terms energy: -108.543731 where: bonds (distance) C4'-P energy: -18.848 bonds (distance) P-C4' energy: -24.503 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -15.418 tors. eta vs tors. theta energy: -20.721 Dist. restrs. and SS energy: 12.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -571.074937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.074937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.458845 (E_RNA) where: Base-Base interactions energy: -409.439 where: short stacking energy: -161.120 Base-Backbone interact. energy: -0.006 local terms energy: -162.456987 where: bonds (distance) C4'-P energy: -29.670 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -31.567 flat angles P-C4'-P energy: -23.150 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -541.287764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.287764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.076297 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -146.890 Base-Backbone interact. energy: -0.003 local terms energy: -157.307927 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -22.947 tors. eta vs tors. theta energy: -46.572 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: 3, replica: 7 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -487.206743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.206743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.968555 (E_RNA) where: Base-Base interactions energy: -351.369 where: short stacking energy: -128.485 Base-Backbone interact. energy: -0.218 local terms energy: -143.381084 where: bonds (distance) C4'-P energy: -29.956 bonds (distance) P-C4' energy: -26.367 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -35.783 Dist. restrs. and SS energy: 7.762 (S_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: 40 Temperature: 1.050000 Total energy: -490.229655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.229655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.824197 (E_RNA) where: Base-Base interactions energy: -350.999 where: short stacking energy: -127.446 Base-Backbone interact. energy: -0.371 local terms energy: -140.454539 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -27.644 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -18.881 tors. eta vs tors. theta energy: -37.106 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: 5, replica: 3 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -426.466167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.466167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.204090 (E_RNA) where: Base-Base interactions energy: -328.242 where: short stacking energy: -109.243 Base-Backbone interact. energy: -0.273 local terms energy: -112.689224 where: bonds (distance) C4'-P energy: -18.472 bonds (distance) P-C4' energy: -21.954 flat angles C4'-P-C4' energy: -22.848 flat angles P-C4'-P energy: -18.656 tors. eta vs tors. theta energy: -30.759 Dist. restrs. and SS energy: 14.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -484.799490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.799490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.477395 (E_RNA) where: Base-Base interactions energy: -348.129 where: short stacking energy: -127.864 Base-Backbone interact. energy: -0.107 local terms energy: -138.240734 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -23.174 flat angles P-C4'-P energy: -24.136 tors. eta vs tors. theta energy: -33.397 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -425.429327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.429327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.626338 (E_RNA) where: Base-Base interactions energy: -313.148 where: short stacking energy: -111.916 Base-Backbone interact. energy: 0.140 local terms energy: -124.618251 where: bonds (distance) C4'-P energy: -22.573 bonds (distance) P-C4' energy: -27.291 flat angles C4'-P-C4' energy: -29.293 flat angles P-C4'-P energy: -15.570 tors. eta vs tors. theta energy: -29.891 Dist. restrs. and SS energy: 12.197 (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: 2 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -417.343435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.343435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.089966 (E_RNA) where: Base-Base interactions energy: -297.923 where: short stacking energy: -115.188 Base-Backbone interact. energy: -1.064 local terms energy: -126.102772 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -24.865 flat angles C4'-P-C4' energy: -27.516 flat angles P-C4'-P energy: -20.055 tors. eta vs tors. theta energy: -35.822 Dist. restrs. and SS energy: 7.747 (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: 9 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -375.251121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.251121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.377897 (E_RNA) where: Base-Base interactions energy: -270.262 where: short stacking energy: -93.277 Base-Backbone interact. energy: 0.029 local terms energy: -113.144790 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -22.231 flat angles C4'-P-C4' energy: -26.661 flat angles P-C4'-P energy: -14.966 tors. eta vs tors. theta energy: -26.911 Dist. restrs. and SS energy: 8.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -349.058229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.058229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.664375 (E_RNA) where: Base-Base interactions energy: -244.677 where: short stacking energy: -78.708 Base-Backbone interact. energy: -0.155 local terms energy: -112.831946 where: bonds (distance) C4'-P energy: -26.991 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -15.022 tors. eta vs tors. theta energy: -18.018 Dist. restrs. and SS energy: 8.606 (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: 1 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -573.913283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.913283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.197182 (E_RNA) where: Base-Base interactions energy: -407.845 where: short stacking energy: -162.838 Base-Backbone interact. energy: -0.002 local terms energy: -166.527448 where: bonds (distance) C4'-P energy: -23.676 bonds (distance) P-C4' energy: -33.547 flat angles C4'-P-C4' energy: -33.871 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -543.205282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.205282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.545488 (E_RNA) where: Base-Base interactions energy: -398.390 where: short stacking energy: -155.693 Base-Backbone interact. energy: -0.005 local terms energy: -145.150648 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -46.415 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -486.657150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.657150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.803403 (E_RNA) where: Base-Base interactions energy: -371.251 where: short stacking energy: -130.412 Base-Backbone interact. energy: -0.665 local terms energy: -121.942896 where: bonds (distance) C4'-P energy: -18.393 bonds (distance) P-C4' energy: -21.593 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -16.244 tors. eta vs tors. theta energy: -34.663 Dist. restrs. and SS energy: 7.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.055 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -493.072268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.072268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.652835 (E_RNA) where: Base-Base interactions energy: -352.751 where: short stacking energy: -137.738 Base-Backbone interact. energy: -0.615 local terms energy: -143.090700 where: bonds (distance) C4'-P energy: -31.496 bonds (distance) P-C4' energy: -21.541 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -36.722 Dist. restrs. and SS energy: 2.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -433.699264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.699264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.963683 (E_RNA) where: Base-Base interactions energy: -326.716 where: short stacking energy: -114.185 Base-Backbone interact. energy: 0.637 local terms energy: -112.884682 where: bonds (distance) C4'-P energy: -18.302 bonds (distance) P-C4' energy: -24.280 flat angles C4'-P-C4' energy: -25.228 flat angles P-C4'-P energy: -16.959 tors. eta vs tors. theta energy: -28.116 Dist. restrs. and SS energy: 5.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -458.275986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.275986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.711315 (E_RNA) where: Base-Base interactions energy: -344.833 where: short stacking energy: -127.377 Base-Backbone interact. energy: -0.199 local terms energy: -119.014445 where: bonds (distance) C4'-P energy: -19.651 bonds (distance) P-C4' energy: -13.895 flat angles C4'-P-C4' energy: -28.669 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -39.178 Dist. restrs. and SS energy: 5.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -418.678895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.678895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.681483 (E_RNA) where: Base-Base interactions energy: -315.005 where: short stacking energy: -106.994 Base-Backbone interact. energy: -0.360 local terms energy: -112.316988 where: bonds (distance) C4'-P energy: -16.205 bonds (distance) P-C4' energy: -20.321 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -17.167 tors. eta vs tors. theta energy: -30.230 Dist. restrs. and SS energy: 9.003 (S_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: 41 Temperature: 1.250000 Total energy: -411.404279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.404279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.505197 (E_RNA) where: Base-Base interactions energy: -293.914 where: short stacking energy: -96.930 Base-Backbone interact. energy: -0.201 local terms energy: -123.390342 where: bonds (distance) C4'-P energy: -17.462 bonds (distance) P-C4' energy: -30.691 flat angles C4'-P-C4' energy: -27.153 flat angles P-C4'-P energy: -19.697 tors. eta vs tors. theta energy: -28.387 Dist. restrs. and SS energy: 6.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -365.476172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.476172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.543932 (E_RNA) where: Base-Base interactions energy: -262.683 where: short stacking energy: -94.579 Base-Backbone interact. energy: 0.576 local terms energy: -115.437449 where: bonds (distance) C4'-P energy: -17.500 bonds (distance) P-C4' energy: -28.632 flat angles C4'-P-C4' energy: -24.935 flat angles P-C4'-P energy: -14.972 tors. eta vs tors. theta energy: -29.398 Dist. restrs. and SS energy: 12.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -281.442569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.442569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.498697 (E_RNA) where: Base-Base interactions energy: -209.435 where: short stacking energy: -72.993 Base-Backbone interact. energy: -0.101 local terms energy: -89.962959 where: bonds (distance) C4'-P energy: -18.700 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -16.276 flat angles P-C4'-P energy: -10.161 tors. eta vs tors. theta energy: -18.237 Dist. restrs. and SS energy: 18.056 (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: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -553.244193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.244193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.714745 (E_RNA) where: Base-Base interactions energy: -394.430 where: short stacking energy: -147.612 Base-Backbone interact. energy: -0.006 local terms energy: -159.279405 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -32.996 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -48.630 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: 1 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -563.615675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.615675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.698686 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -152.906 Base-Backbone interact. energy: -0.043 local terms energy: -161.471587 where: bonds (distance) C4'-P energy: -20.710 bonds (distance) P-C4' energy: -33.244 flat angles C4'-P-C4' energy: -31.509 flat angles P-C4'-P energy: -27.434 tors. eta vs tors. theta energy: -48.576 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.175 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -481.028048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.028048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.449832 (E_RNA) where: Base-Base interactions energy: -367.560 where: short stacking energy: -136.534 Base-Backbone interact. energy: -0.446 local terms energy: -124.443856 where: bonds (distance) C4'-P energy: -22.322 bonds (distance) P-C4' energy: -24.498 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -17.664 tors. eta vs tors. theta energy: -34.082 Dist. restrs. and SS energy: 11.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -487.570101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.570101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.421175 (E_RNA) where: Base-Base interactions energy: -345.627 where: short stacking energy: -129.023 Base-Backbone interact. energy: -0.426 local terms energy: -146.920932 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -19.856 flat angles C4'-P-C4' energy: -34.312 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -41.689 Dist. restrs. and SS energy: 3.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.553 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -496.987889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.987889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.675135 (E_RNA) where: Base-Base interactions energy: -356.084 where: short stacking energy: -125.527 Base-Backbone interact. energy: -0.094 local terms energy: -142.497472 where: bonds (distance) C4'-P energy: -26.876 bonds (distance) P-C4' energy: -23.225 flat angles C4'-P-C4' energy: -30.077 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -416.951896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.951896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.281941 (E_RNA) where: Base-Base interactions energy: -296.061 where: short stacking energy: -111.344 Base-Backbone interact. energy: -0.452 local terms energy: -127.769026 where: bonds (distance) C4'-P energy: -24.201 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.454 flat angles P-C4'-P energy: -12.889 tors. eta vs tors. theta energy: -32.209 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -414.290300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.290300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.037223 (E_RNA) where: Base-Base interactions energy: -304.225 where: short stacking energy: -108.721 Base-Backbone interact. energy: -0.018 local terms energy: -119.794078 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -28.075 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -12.943 tors. eta vs tors. theta energy: -27.793 Dist. restrs. and SS energy: 9.747 (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: 2 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -433.342544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.342544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.031860 (E_RNA) where: Base-Base interactions energy: -305.103 where: short stacking energy: -101.287 Base-Backbone interact. energy: -0.778 local terms energy: -130.150660 where: bonds (distance) C4'-P energy: -22.783 bonds (distance) P-C4' energy: -28.924 flat angles C4'-P-C4' energy: -28.604 flat angles P-C4'-P energy: -18.766 tors. eta vs tors. theta energy: -31.074 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: 9, replica: 10 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -325.597282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.597282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.871485 (E_RNA) where: Base-Base interactions energy: -229.185 where: short stacking energy: -81.726 Base-Backbone interact. energy: -0.141 local terms energy: -107.546186 where: bonds (distance) C4'-P energy: -22.058 bonds (distance) P-C4' energy: -27.678 flat angles C4'-P-C4' energy: -21.407 flat angles P-C4'-P energy: -14.539 tors. eta vs tors. theta energy: -21.864 Dist. restrs. and SS energy: 11.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -370.288391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.288391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.534304 (E_RNA) where: Base-Base interactions energy: -280.573 where: short stacking energy: -93.388 Base-Backbone interact. energy: -0.272 local terms energy: -105.689378 where: bonds (distance) C4'-P energy: -14.494 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -24.773 flat angles P-C4'-P energy: -18.916 tors. eta vs tors. theta energy: -27.066 Dist. restrs. and SS energy: 16.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -547.883425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.883425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.213451 (E_RNA) where: Base-Base interactions energy: -393.067 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.071 local terms energy: -155.075720 where: bonds (distance) C4'-P energy: -26.152 bonds (distance) P-C4' energy: -30.170 flat angles C4'-P-C4' energy: -31.755 flat angles P-C4'-P energy: -19.748 tors. eta vs tors. theta energy: -47.251 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: 2, replica: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -572.475868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.475868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.582695 (E_RNA) where: Base-Base interactions energy: -406.565 where: short stacking energy: -159.618 Base-Backbone interact. energy: -0.001 local terms energy: -166.017092 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -27.473 flat angles C4'-P-C4' energy: -34.638 flat angles P-C4'-P energy: -28.104 tors. eta vs tors. theta energy: -48.292 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -474.541005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.541005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.477848 (E_RNA) where: Base-Base interactions energy: -354.421 where: short stacking energy: -117.706 Base-Backbone interact. energy: 0.117 local terms energy: -128.173424 where: bonds (distance) C4'-P energy: -22.725 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -26.981 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -33.449 Dist. restrs. and SS energy: 7.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -501.368442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.368442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.964711 (E_RNA) where: Base-Base interactions energy: -365.287 where: short stacking energy: -133.186 Base-Backbone interact. energy: 1.084 local terms energy: -139.762075 where: bonds (distance) C4'-P energy: -23.507 bonds (distance) P-C4' energy: -26.076 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -21.013 tors. eta vs tors. theta energy: -41.889 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: 5, replica: 5 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -473.322158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.322158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.251479 (E_RNA) where: Base-Base interactions energy: -341.947 where: short stacking energy: -121.063 Base-Backbone interact. energy: 0.507 local terms energy: -135.069203 where: bonds (distance) C4'-P energy: -28.964 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -27.743 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -33.045 Dist. restrs. and SS energy: 2.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -430.725558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.725558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.609701 (E_RNA) where: Base-Base interactions energy: -313.604 where: short stacking energy: -119.087 Base-Backbone interact. energy: 1.261 local terms energy: -128.266681 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -24.626 flat angles P-C4'-P energy: -19.823 tors. eta vs tors. theta energy: -29.879 Dist. restrs. and SS energy: 9.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -403.249421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.249421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.320140 (E_RNA) where: Base-Base interactions energy: -288.002 where: short stacking energy: -92.882 Base-Backbone interact. energy: 0.231 local terms energy: -125.549422 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -24.752 flat angles C4'-P-C4' energy: -20.981 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -31.082 Dist. restrs. and SS energy: 10.071 (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: 2 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -403.757471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.757471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.942288 (E_RNA) where: Base-Base interactions energy: -300.302 where: short stacking energy: -109.183 Base-Backbone interact. energy: -0.347 local terms energy: -114.293319 where: bonds (distance) C4'-P energy: -18.571 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -26.969 flat angles P-C4'-P energy: -9.841 tors. eta vs tors. theta energy: -33.673 Dist. restrs. and SS energy: 11.185 (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: 10 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -377.823833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.823833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.793118 (E_RNA) where: Base-Base interactions energy: -279.315 where: short stacking energy: -88.279 Base-Backbone interact. energy: 1.035 local terms energy: -105.512734 where: bonds (distance) C4'-P energy: -20.462 bonds (distance) P-C4' energy: -23.087 flat angles C4'-P-C4' energy: -22.438 flat angles P-C4'-P energy: -19.817 tors. eta vs tors. theta energy: -19.708 Dist. restrs. and SS energy: 5.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -355.636581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.636581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.005793 (E_RNA) where: Base-Base interactions energy: -264.654 where: short stacking energy: -91.730 Base-Backbone interact. energy: 1.484 local terms energy: -96.836395 where: bonds (distance) C4'-P energy: -25.694 bonds (distance) P-C4' energy: -11.388 flat angles C4'-P-C4' energy: -22.405 flat angles P-C4'-P energy: -16.093 tors. eta vs tors. theta energy: -21.257 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: 44 Temperature: 0.900000 Total energy: -566.460195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.460195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.642162 (E_RNA) where: Base-Base interactions energy: -405.659 where: short stacking energy: -156.882 Base-Backbone interact. energy: -0.004 local terms energy: -160.979622 where: bonds (distance) C4'-P energy: -29.096 bonds (distance) P-C4' energy: -25.920 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -49.220 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -549.031701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.031701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.029947 (E_RNA) where: Base-Base interactions energy: -394.149 where: short stacking energy: -148.659 Base-Backbone interact. energy: -0.679 local terms energy: -156.202230 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -27.709 flat angles C4'-P-C4' energy: -30.590 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -48.973 Dist. restrs. and SS energy: 1.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -510.361690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.361690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.441329 (E_RNA) where: Base-Base interactions energy: -370.902 where: short stacking energy: -136.118 Base-Backbone interact. energy: -0.074 local terms energy: -140.733066 where: bonds (distance) C4'-P energy: -28.069 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -40.418 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.268 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -462.893102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.893102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.553587 (E_RNA) where: Base-Base interactions energy: -358.489 where: short stacking energy: -131.252 Base-Backbone interact. energy: 0.927 local terms energy: -118.776912 where: bonds (distance) C4'-P energy: -21.956 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -31.147 Dist. restrs. and SS energy: 12.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.786 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -471.522395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.522395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.186801 (E_RNA) where: Base-Base interactions energy: -344.580 where: short stacking energy: -118.974 Base-Backbone interact. energy: -0.060 local terms energy: -128.546536 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -23.168 flat angles P-C4'-P energy: -12.573 tors. eta vs tors. theta energy: -33.066 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -464.988466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.988466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.135602 (E_RNA) where: Base-Base interactions energy: -344.996 where: short stacking energy: -126.332 Base-Backbone interact. energy: -1.521 local terms energy: -129.618206 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -18.098 tors. eta vs tors. theta energy: -35.830 Dist. restrs. and SS energy: 11.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -407.893858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.893858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.781330 (E_RNA) where: Base-Base interactions energy: -303.845 where: short stacking energy: -105.043 Base-Backbone interact. energy: -0.867 local terms energy: -109.069204 where: bonds (distance) C4'-P energy: -19.773 bonds (distance) P-C4' energy: -21.944 flat angles C4'-P-C4' energy: -22.436 flat angles P-C4'-P energy: -15.461 tors. eta vs tors. theta energy: -29.454 Dist. restrs. and SS energy: 5.887 (S_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: 44 Temperature: 1.250000 Total energy: -382.716803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.716803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.371602 (E_RNA) where: Base-Base interactions energy: -274.288 where: short stacking energy: -106.019 Base-Backbone interact. energy: -0.877 local terms energy: -117.206617 where: bonds (distance) C4'-P energy: -24.498 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -26.195 flat angles P-C4'-P energy: -9.209 tors. eta vs tors. theta energy: -29.944 Dist. restrs. and SS energy: 9.655 (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: 44 Temperature: 1.300000 Total energy: -407.352579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.352579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.459010 (E_RNA) where: Base-Base interactions energy: -292.080 where: short stacking energy: -102.601 Base-Backbone interact. energy: -0.107 local terms energy: -122.272300 where: bonds (distance) C4'-P energy: -24.734 bonds (distance) P-C4' energy: -26.769 flat angles C4'-P-C4' energy: -23.023 flat angles P-C4'-P energy: -16.282 tors. eta vs tors. theta energy: -31.464 Dist. restrs. and SS energy: 7.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -299.376300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.376300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.488660 (E_RNA) where: Base-Base interactions energy: -222.729 where: short stacking energy: -82.673 Base-Backbone interact. energy: -0.849 local terms energy: -99.910943 where: bonds (distance) C4'-P energy: -24.468 bonds (distance) P-C4' energy: -15.721 flat angles C4'-P-C4' energy: -20.412 flat angles P-C4'-P energy: -21.384 tors. eta vs tors. theta energy: -17.925 Dist. restrs. and SS energy: 24.112 (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: 45 Temperature: 0.900000 Total energy: -562.537410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.537410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.848352 (E_RNA) where: Base-Base interactions energy: -401.674 where: short stacking energy: -155.083 Base-Backbone interact. energy: -0.002 local terms energy: -161.172486 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -31.110 flat angles C4'-P-C4' energy: -27.227 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: -50.858 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -536.390432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.390432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.866075 (E_RNA) where: Base-Base interactions energy: -386.052 where: short stacking energy: -153.259 Base-Backbone interact. energy: -0.005 local terms energy: -150.808898 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -31.215 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -49.346 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -500.230175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.230175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.007748 (E_RNA) where: Base-Base interactions energy: -360.066 where: short stacking energy: -129.378 Base-Backbone interact. energy: -0.160 local terms energy: -143.781487 where: bonds (distance) C4'-P energy: -27.128 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -21.022 tors. eta vs tors. theta energy: -42.576 Dist. restrs. and SS energy: 3.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -496.652363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.652363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.070307 (E_RNA) where: Base-Base interactions energy: -351.855 where: short stacking energy: -126.903 Base-Backbone interact. energy: -0.542 local terms energy: -145.798916 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -23.389 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -22.234 tors. eta vs tors. theta energy: -41.469 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -462.214318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.214318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.452040 (E_RNA) where: Base-Base interactions energy: -341.866 where: short stacking energy: -118.918 Base-Backbone interact. energy: 1.457 local terms energy: -127.042340 where: bonds (distance) C4'-P energy: -16.694 bonds (distance) P-C4' energy: -25.149 flat angles C4'-P-C4' energy: -29.448 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -34.812 Dist. restrs. and SS energy: 5.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -449.779773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.779773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.252325 (E_RNA) where: Base-Base interactions energy: -321.888 where: short stacking energy: -113.749 Base-Backbone interact. energy: 1.345 local terms energy: -136.709394 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -26.216 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -22.190 tors. eta vs tors. theta energy: -34.589 Dist. restrs. and SS energy: 7.473 (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: 2 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -413.878907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.878907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.364186 (E_RNA) where: Base-Base interactions energy: -313.217 where: short stacking energy: -103.588 Base-Backbone interact. energy: -0.575 local terms energy: -108.571446 where: bonds (distance) C4'-P energy: -16.889 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -23.620 flat angles P-C4'-P energy: -15.487 tors. eta vs tors. theta energy: -28.560 Dist. restrs. and SS energy: 8.485 (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: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -376.453023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.453023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.004255 (E_RNA) where: Base-Base interactions energy: -279.373 where: short stacking energy: -104.084 Base-Backbone interact. energy: -0.097 local terms energy: -110.533952 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -19.462 flat angles C4'-P-C4' energy: -21.031 flat angles P-C4'-P energy: -12.809 tors. eta vs tors. theta energy: -27.292 Dist. restrs. and SS energy: 13.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -391.492210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.492210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.174787 (E_RNA) where: Base-Base interactions energy: -293.026 where: short stacking energy: -99.366 Base-Backbone interact. energy: -0.707 local terms energy: -107.442485 where: bonds (distance) C4'-P energy: -27.372 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -18.827 flat angles P-C4'-P energy: -8.588 tors. eta vs tors. theta energy: -28.053 Dist. restrs. and SS energy: 9.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -304.826457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.826457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.192959 (E_RNA) where: Base-Base interactions energy: -207.326 where: short stacking energy: -59.222 Base-Backbone interact. energy: 0.147 local terms energy: -107.013300 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -26.948 flat angles C4'-P-C4' energy: -31.070 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -15.979 Dist. restrs. and SS energy: 9.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -567.338821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.338821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.479018 (E_RNA) where: Base-Base interactions energy: -409.890 where: short stacking energy: -154.464 Base-Backbone interact. energy: -0.279 local terms energy: -157.309407 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -26.505 flat angles C4'-P-C4' energy: -32.708 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -49.633 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -539.570468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.570468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.241849 (E_RNA) where: Base-Base interactions energy: -391.855 where: short stacking energy: -148.472 Base-Backbone interact. energy: -0.202 local terms energy: -149.184861 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -27.413 flat angles C4'-P-C4' energy: -26.053 flat angles P-C4'-P energy: -21.440 tors. eta vs tors. theta energy: -49.629 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -508.675291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.675291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.717729 (E_RNA) where: Base-Base interactions energy: -365.776 where: short stacking energy: -132.431 Base-Backbone interact. energy: 0.160 local terms energy: -144.102265 where: bonds (distance) C4'-P energy: -27.340 bonds (distance) P-C4' energy: -26.681 flat angles C4'-P-C4' energy: -30.149 flat angles P-C4'-P energy: -22.088 tors. eta vs tors. theta energy: -37.845 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -499.389366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.389366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.895381 (E_RNA) where: Base-Base interactions energy: -368.207 where: short stacking energy: -135.419 Base-Backbone interact. energy: -0.029 local terms energy: -131.659063 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -23.288 flat angles C4'-P-C4' energy: -22.110 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -41.299 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: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -452.195581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.195581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.025498 (E_RNA) where: Base-Base interactions energy: -334.260 where: short stacking energy: -121.589 Base-Backbone interact. energy: -0.121 local terms energy: -127.644680 where: bonds (distance) C4'-P energy: -25.709 bonds (distance) P-C4' energy: -20.878 flat angles C4'-P-C4' energy: -26.957 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -34.889 Dist. restrs. and SS energy: 9.830 (S_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: 46 Temperature: 1.150000 Total energy: -439.852563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.852563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.424030 (E_RNA) where: Base-Base interactions energy: -316.004 where: short stacking energy: -108.726 Base-Backbone interact. energy: 1.038 local terms energy: -128.458286 where: bonds (distance) C4'-P energy: -29.141 bonds (distance) P-C4' energy: -21.223 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -19.581 tors. eta vs tors. theta energy: -32.293 Dist. restrs. and SS energy: 3.571 (S_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: 46 Temperature: 1.200000 Total energy: -389.887201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.887201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.666811 (E_RNA) where: Base-Base interactions energy: -285.098 where: short stacking energy: -91.973 Base-Backbone interact. energy: -0.122 local terms energy: -110.446135 where: bonds (distance) C4'-P energy: -26.474 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -18.531 flat angles P-C4'-P energy: -10.011 tors. eta vs tors. theta energy: -32.292 Dist. restrs. and SS energy: 5.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -389.247610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.247610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.178303 (E_RNA) where: Base-Base interactions energy: -293.741 where: short stacking energy: -94.670 Base-Backbone interact. energy: 1.213 local terms energy: -106.649586 where: bonds (distance) C4'-P energy: -20.836 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -25.048 Dist. restrs. and SS energy: 9.931 (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: 10 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -383.413926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.413926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.748597 (E_RNA) where: Base-Base interactions energy: -286.011 where: short stacking energy: -95.761 Base-Backbone interact. energy: -1.178 local terms energy: -104.559253 where: bonds (distance) C4'-P energy: -16.944 bonds (distance) P-C4' energy: -16.374 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -13.241 tors. eta vs tors. theta energy: -29.297 Dist. restrs. and SS energy: 8.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -350.257647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.257647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.184843 (E_RNA) where: Base-Base interactions energy: -252.306 where: short stacking energy: -91.183 Base-Backbone interact. energy: -0.818 local terms energy: -109.323024 where: bonds (distance) C4'-P energy: -24.542 bonds (distance) P-C4' energy: -21.595 flat angles C4'-P-C4' energy: -21.553 flat angles P-C4'-P energy: -17.342 tors. eta vs tors. theta energy: -24.291 Dist. restrs. and SS energy: 11.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.262 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -569.166046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.166046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.202492 (E_RNA) where: Base-Base interactions energy: -412.591 where: short stacking energy: -162.249 Base-Backbone interact. energy: -0.239 local terms energy: -156.372214 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -15.767 flat angles C4'-P-C4' energy: -29.580 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -51.118 Dist. restrs. and SS energy: 0.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -548.107191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.107191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.423247 (E_RNA) where: Base-Base interactions energy: -395.656 where: short stacking energy: -149.096 Base-Backbone interact. energy: -0.319 local terms energy: -153.304440 where: bonds (distance) C4'-P energy: -26.063 bonds (distance) P-C4' energy: -23.033 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -21.473 tors. eta vs tors. theta energy: -49.350 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.856 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -505.950337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.950337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.377915 (E_RNA) where: Base-Base interactions energy: -362.438 where: short stacking energy: -132.055 Base-Backbone interact. energy: 0.231 local terms energy: -146.171240 where: bonds (distance) C4'-P energy: -27.318 bonds (distance) P-C4' energy: -29.704 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -38.233 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: 4, replica: 6 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -488.929331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.929331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.258193 (E_RNA) where: Base-Base interactions energy: -357.286 where: short stacking energy: -135.097 Base-Backbone interact. energy: -0.662 local terms energy: -134.842078 where: bonds (distance) C4'-P energy: -25.808 bonds (distance) P-C4' energy: -20.389 flat angles C4'-P-C4' energy: -29.506 flat angles P-C4'-P energy: -18.456 tors. eta vs tors. theta energy: -40.683 Dist. restrs. and SS energy: 2.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.532 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -439.377156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.377156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.877789 (E_RNA) where: Base-Base interactions energy: -323.022 where: short stacking energy: -117.581 Base-Backbone interact. energy: -0.094 local terms energy: -124.762017 where: bonds (distance) C4'-P energy: -22.219 bonds (distance) P-C4' energy: -29.108 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -16.490 tors. eta vs tors. theta energy: -31.378 Dist. restrs. and SS energy: 8.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -410.119296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.119296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.876518 (E_RNA) where: Base-Base interactions energy: -301.893 where: short stacking energy: -99.052 Base-Backbone interact. energy: -0.240 local terms energy: -115.743337 where: bonds (distance) C4'-P energy: -24.147 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -18.984 flat angles P-C4'-P energy: -21.069 tors. eta vs tors. theta energy: -27.836 Dist. restrs. and SS energy: 7.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -448.297985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.297985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.461656 (E_RNA) where: Base-Base interactions energy: -331.606 where: short stacking energy: -118.499 Base-Backbone interact. energy: 0.190 local terms energy: -122.044836 where: bonds (distance) C4'-P energy: -11.894 bonds (distance) P-C4' energy: -27.426 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -22.286 tors. eta vs tors. theta energy: -32.163 Dist. restrs. and SS energy: 5.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -379.314179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.314179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.058730 (E_RNA) where: Base-Base interactions energy: -267.314 where: short stacking energy: -91.974 Base-Backbone interact. energy: 0.933 local terms energy: -121.677817 where: bonds (distance) C4'-P energy: -19.061 bonds (distance) P-C4' energy: -28.879 flat angles C4'-P-C4' energy: -25.328 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -29.793 Dist. restrs. and SS energy: 8.745 (S_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: 47 Temperature: 1.300000 Total energy: -397.642698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.642698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.535333 (E_RNA) where: Base-Base interactions energy: -286.228 where: short stacking energy: -105.886 Base-Backbone interact. energy: -0.096 local terms energy: -118.210811 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -21.419 flat angles C4'-P-C4' energy: -22.173 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -26.879 Dist. restrs. and SS energy: 6.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -349.807121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.807121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.253875 (E_RNA) where: Base-Base interactions energy: -245.884 where: short stacking energy: -79.041 Base-Backbone interact. energy: 0.785 local terms energy: -116.154720 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -24.125 flat angles C4'-P-C4' energy: -25.506 flat angles P-C4'-P energy: -15.750 tors. eta vs tors. theta energy: -23.723 Dist. restrs. and SS energy: 11.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -574.771614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.771614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.011244 (E_RNA) where: Base-Base interactions energy: -410.208 where: short stacking energy: -160.368 Base-Backbone interact. energy: -0.000 local terms energy: -164.802465 where: bonds (distance) C4'-P energy: -27.470 bonds (distance) P-C4' energy: -26.842 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -27.031 tors. eta vs tors. theta energy: -51.580 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -553.218608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.218608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.357156 (E_RNA) where: Base-Base interactions energy: -406.421 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.002 local terms energy: -147.062795 where: bonds (distance) C4'-P energy: -17.943 bonds (distance) P-C4' energy: -25.795 flat angles C4'-P-C4' energy: -31.344 flat angles P-C4'-P energy: -21.738 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.129 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -517.656234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.656234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.619025 (E_RNA) where: Base-Base interactions energy: -371.317 where: short stacking energy: -134.250 Base-Backbone interact. energy: -0.060 local terms energy: -148.919094 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -26.756 flat angles C4'-P-C4' energy: -29.490 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -39.941 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.677 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -493.682581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.682581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.776633 (E_RNA) where: Base-Base interactions energy: -365.792 where: short stacking energy: -128.138 Base-Backbone interact. energy: 1.054 local terms energy: -131.039081 where: bonds (distance) C4'-P energy: -27.349 bonds (distance) P-C4' energy: -17.510 flat angles C4'-P-C4' energy: -27.689 flat angles P-C4'-P energy: -21.822 tors. eta vs tors. theta energy: -36.670 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -417.362530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.362530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.571794 (E_RNA) where: Base-Base interactions energy: -291.141 where: short stacking energy: -99.842 Base-Backbone interact. energy: -0.277 local terms energy: -130.154231 where: bonds (distance) C4'-P energy: -27.878 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -23.477 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -27.518 Dist. restrs. and SS energy: 4.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -431.800240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.800240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.926275 (E_RNA) where: Base-Base interactions energy: -322.637 where: short stacking energy: -105.890 Base-Backbone interact. energy: 0.302 local terms energy: -119.590786 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -22.508 flat angles P-C4'-P energy: -18.508 tors. eta vs tors. theta energy: -31.205 Dist. restrs. and SS energy: 10.126 (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: 7 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -453.693911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.693911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.409366 (E_RNA) where: Base-Base interactions energy: -332.731 where: short stacking energy: -122.639 Base-Backbone interact. energy: -0.136 local terms energy: -131.542896 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -28.371 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -29.499 Dist. restrs. and SS energy: 10.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -412.130738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.130738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.602351 (E_RNA) where: Base-Base interactions energy: -314.526 where: short stacking energy: -113.631 Base-Backbone interact. energy: -0.696 local terms energy: -104.380011 where: bonds (distance) C4'-P energy: -17.730 bonds (distance) P-C4' energy: -18.753 flat angles C4'-P-C4' energy: -21.736 flat angles P-C4'-P energy: -14.628 tors. eta vs tors. theta energy: -31.534 Dist. restrs. and SS energy: 7.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -366.721757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.721757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.312102 (E_RNA) where: Base-Base interactions energy: -268.113 where: short stacking energy: -89.982 Base-Backbone interact. energy: -1.223 local terms energy: -108.684846 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -24.908 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -11.086 tors. eta vs tors. theta energy: -20.687 Dist. restrs. and SS energy: 10.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.709 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -369.984162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.984162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.661699 (E_RNA) where: Base-Base interactions energy: -260.750 where: short stacking energy: -92.091 Base-Backbone interact. energy: -1.987 local terms energy: -114.923997 where: bonds (distance) C4'-P energy: -24.477 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -28.735 Dist. restrs. and SS energy: 7.678 (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: 49 Temperature: 0.900000 Total energy: -572.550102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.550102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.706332 (E_RNA) where: Base-Base interactions energy: -404.976 where: short stacking energy: -153.949 Base-Backbone interact. energy: -0.000 local terms energy: -167.729785 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -28.644 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -548.864813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.864813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.314836 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -153.623 Base-Backbone interact. energy: -0.016 local terms energy: -146.831562 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -23.335 flat angles C4'-P-C4' energy: -28.938 flat angles P-C4'-P energy: -23.133 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -509.009797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.009797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.145137 (E_RNA) where: Base-Base interactions energy: -374.276 where: short stacking energy: -133.342 Base-Backbone interact. energy: -0.017 local terms energy: -136.852776 where: bonds (distance) C4'-P energy: -21.079 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -37.435 Dist. restrs. and SS energy: 2.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -487.206498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.206498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.511519 (E_RNA) where: Base-Base interactions energy: -348.991 where: short stacking energy: -123.569 Base-Backbone interact. energy: -1.337 local terms energy: -139.183508 where: bonds (distance) C4'-P energy: -28.559 bonds (distance) P-C4' energy: -25.046 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -35.813 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -409.263258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.263258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.864394 (E_RNA) where: Base-Base interactions energy: -289.556 where: short stacking energy: -103.994 Base-Backbone interact. energy: 2.307 local terms energy: -129.615056 where: bonds (distance) C4'-P energy: -27.288 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -23.544 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -33.616 Dist. restrs. and SS energy: 7.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -446.202010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.202010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.919892 (E_RNA) where: Base-Base interactions energy: -322.963 where: short stacking energy: -112.113 Base-Backbone interact. energy: -0.488 local terms energy: -126.468565 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -20.161 flat angles P-C4'-P energy: -16.857 tors. eta vs tors. theta energy: -33.931 Dist. restrs. and SS energy: 3.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -441.072577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.072577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.603108 (E_RNA) where: Base-Base interactions energy: -316.464 where: short stacking energy: -115.702 Base-Backbone interact. energy: 0.003 local terms energy: -134.768919 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -14.578 tors. eta vs tors. theta energy: -35.289 Dist. restrs. and SS energy: 9.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.627 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -406.253559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.253559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.327466 (E_RNA) where: Base-Base interactions energy: -307.040 where: short stacking energy: -99.646 Base-Backbone interact. energy: -0.918 local terms energy: -107.369828 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -17.808 flat angles C4'-P-C4' energy: -19.983 flat angles P-C4'-P energy: -15.164 tors. eta vs tors. theta energy: -29.440 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -352.839604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.839604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.340179 (E_RNA) where: Base-Base interactions energy: -250.738 where: short stacking energy: -81.294 Base-Backbone interact. energy: 0.812 local terms energy: -110.414399 where: bonds (distance) C4'-P energy: -19.670 bonds (distance) P-C4' energy: -24.241 flat angles C4'-P-C4' energy: -22.330 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 7.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -365.764039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.764039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.125434 (E_RNA) where: Base-Base interactions energy: -264.951 where: short stacking energy: -95.446 Base-Backbone interact. energy: 2.346 local terms energy: -115.520391 where: bonds (distance) C4'-P energy: -21.904 bonds (distance) P-C4' energy: -27.287 flat angles C4'-P-C4' energy: -22.079 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -31.572 Dist. restrs. and SS energy: 12.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -569.729254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.729254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.418027 (E_RNA) where: Base-Base interactions energy: -406.522 where: short stacking energy: -159.463 Base-Backbone interact. energy: -0.005 local terms energy: -163.891351 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -27.447 flat angles C4'-P-C4' energy: -36.044 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -563.561998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.561998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.772433 (E_RNA) where: Base-Base interactions energy: -409.760 where: short stacking energy: -155.746 Base-Backbone interact. energy: -0.002 local terms energy: -154.181020 where: bonds (distance) C4'-P energy: -23.830 bonds (distance) P-C4' energy: -25.318 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -23.119 tors. eta vs tors. theta energy: -49.476 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -512.249374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.249374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.518296 (E_RNA) where: Base-Base interactions energy: -363.261 where: short stacking energy: -130.767 Base-Backbone interact. energy: 1.131 local terms energy: -152.388453 where: bonds (distance) C4'-P energy: -26.819 bonds (distance) P-C4' energy: -32.013 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -41.648 Dist. restrs. and SS energy: 2.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -495.131725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.131725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.384160 (E_RNA) where: Base-Base interactions energy: -366.682 where: short stacking energy: -124.169 Base-Backbone interact. energy: 1.441 local terms energy: -134.144066 where: bonds (distance) C4'-P energy: -23.239 bonds (distance) P-C4' energy: -23.726 flat angles C4'-P-C4' energy: -25.428 flat angles P-C4'-P energy: -23.364 tors. eta vs tors. theta energy: -38.387 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -449.688965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.688965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.396055 (E_RNA) where: Base-Base interactions energy: -326.557 where: short stacking energy: -115.166 Base-Backbone interact. energy: 0.426 local terms energy: -128.264857 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -21.088 flat angles C4'-P-C4' energy: -28.205 flat angles P-C4'-P energy: -20.218 tors. eta vs tors. theta energy: -35.194 Dist. restrs. and SS energy: 4.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -409.524210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.524210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.526853 (E_RNA) where: Base-Base interactions energy: -306.576 where: short stacking energy: -104.991 Base-Backbone interact. energy: 4.407 local terms energy: -119.357627 where: bonds (distance) C4'-P energy: -26.250 bonds (distance) P-C4' energy: -24.495 flat angles C4'-P-C4' energy: -24.112 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -30.280 Dist. restrs. and SS energy: 12.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -422.388512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.388512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.497251 (E_RNA) where: Base-Base interactions energy: -317.410 where: short stacking energy: -110.881 Base-Backbone interact. energy: 0.881 local terms energy: -119.968065 where: bonds (distance) C4'-P energy: -16.043 bonds (distance) P-C4' energy: -27.503 flat angles C4'-P-C4' energy: -26.700 flat angles P-C4'-P energy: -19.987 tors. eta vs tors. theta energy: -29.736 Dist. restrs. and SS energy: 14.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -432.203107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.203107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.695095 (E_RNA) where: Base-Base interactions energy: -320.304 where: short stacking energy: -112.646 Base-Backbone interact. energy: -0.712 local terms energy: -122.678512 where: bonds (distance) C4'-P energy: -17.441 bonds (distance) P-C4' energy: -23.991 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -18.015 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 11.492 (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: 9 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -358.632941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.632941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.776155 (E_RNA) where: Base-Base interactions energy: -259.513 where: short stacking energy: -87.181 Base-Backbone interact. energy: 0.773 local terms energy: -110.285864 where: bonds (distance) C4'-P energy: -6.825 bonds (distance) P-C4' energy: -29.818 flat angles C4'-P-C4' energy: -29.740 flat angles P-C4'-P energy: -18.411 tors. eta vs tors. theta energy: -25.492 Dist. restrs. and SS energy: 9.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.249 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -362.015675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.015675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.647653 (E_RNA) where: Base-Base interactions energy: -267.959 where: short stacking energy: -82.706 Base-Backbone interact. energy: -0.366 local terms energy: -104.321871 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -26.675 flat angles C4'-P-C4' energy: -7.338 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -23.361 Dist. restrs. and SS energy: 10.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -573.734673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.734673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.052037 (E_RNA) where: Base-Base interactions energy: -407.159 where: short stacking energy: -160.885 Base-Backbone interact. energy: -0.001 local terms energy: -167.369375 where: bonds (distance) C4'-P energy: -31.520 bonds (distance) P-C4' energy: -28.627 flat angles C4'-P-C4' energy: -31.722 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -49.302 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.477 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -564.419271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.419271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.746565 (E_RNA) where: Base-Base interactions energy: -396.910 where: short stacking energy: -148.406 Base-Backbone interact. energy: -0.000 local terms energy: -168.627885 where: bonds (distance) C4'-P energy: -27.447 bonds (distance) P-C4' energy: -31.382 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -25.682 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.792 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -501.156000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.156000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.942920 (E_RNA) where: Base-Base interactions energy: -363.445 where: short stacking energy: -129.480 Base-Backbone interact. energy: -0.023 local terms energy: -141.474892 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -27.798 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -20.665 tors. eta vs tors. theta energy: -38.141 Dist. restrs. and SS energy: 3.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -503.913624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.913624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.245533 (E_RNA) where: Base-Base interactions energy: -360.519 where: short stacking energy: -134.025 Base-Backbone interact. energy: 0.482 local terms energy: -147.208474 where: bonds (distance) C4'-P energy: -29.986 bonds (distance) P-C4' energy: -26.517 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -463.900134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.900134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.789315 (E_RNA) where: Base-Base interactions energy: -337.697 where: short stacking energy: -119.012 Base-Backbone interact. energy: 2.409 local terms energy: -131.501089 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -25.845 flat angles C4'-P-C4' energy: -24.267 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -34.654 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: 6, replica: 10 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -421.932611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.932611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.200178 (E_RNA) where: Base-Base interactions energy: -305.942 where: short stacking energy: -108.696 Base-Backbone interact. energy: 1.475 local terms energy: -124.733615 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -25.429 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -19.822 tors. eta vs tors. theta energy: -28.141 Dist. restrs. and SS energy: 7.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -398.502363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.502363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.803816 (E_RNA) where: Base-Base interactions energy: -289.125 where: short stacking energy: -105.661 Base-Backbone interact. energy: -0.601 local terms energy: -118.078426 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -28.137 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -16.539 tors. eta vs tors. theta energy: -30.637 Dist. restrs. and SS energy: 9.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -412.464066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.464066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.192600 (E_RNA) where: Base-Base interactions energy: -295.449 where: short stacking energy: -107.886 Base-Backbone interact. energy: -1.111 local terms energy: -124.204930 where: bonds (distance) C4'-P energy: -27.534 bonds (distance) P-C4' energy: -21.727 flat angles C4'-P-C4' energy: -21.054 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -31.881 Dist. restrs. and SS energy: 7.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.572 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -347.848256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.848256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.545374 (E_RNA) where: Base-Base interactions energy: -254.893 where: short stacking energy: -89.117 Base-Backbone interact. energy: -0.036 local terms energy: -107.616911 where: bonds (distance) C4'-P energy: -22.519 bonds (distance) P-C4' energy: -27.076 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -11.542 tors. eta vs tors. theta energy: -20.083 Dist. restrs. and SS energy: 14.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -329.972357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.972357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.767102 (E_RNA) where: Base-Base interactions energy: -239.194 where: short stacking energy: -80.714 Base-Backbone interact. energy: 0.177 local terms energy: -106.749438 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -21.586 flat angles C4'-P-C4' energy: -22.185 flat angles P-C4'-P energy: -16.757 tors. eta vs tors. theta energy: -21.991 Dist. restrs. and SS energy: 15.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -565.858963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.858963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.193886 (E_RNA) where: Base-Base interactions energy: -401.528 where: short stacking energy: -157.812 Base-Backbone interact. energy: -0.002 local terms energy: -164.663448 where: bonds (distance) C4'-P energy: -30.942 bonds (distance) P-C4' energy: -29.941 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -23.428 tors. eta vs tors. theta energy: -49.738 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -568.376045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.376045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.588114 (E_RNA) where: Base-Base interactions energy: -395.965 where: short stacking energy: -151.684 Base-Backbone interact. energy: -0.001 local terms energy: -172.622747 where: bonds (distance) C4'-P energy: -28.337 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -34.014 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -50.480 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -516.169637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.169637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.907298 (E_RNA) where: Base-Base interactions energy: -365.665 where: short stacking energy: -129.371 Base-Backbone interact. energy: -0.607 local terms energy: -151.634591 where: bonds (distance) C4'-P energy: -29.688 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -31.809 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -41.937 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -502.616094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.616094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.378165 (E_RNA) where: Base-Base interactions energy: -360.825 where: short stacking energy: -129.327 Base-Backbone interact. energy: -0.149 local terms energy: -144.403660 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -20.567 tors. eta vs tors. theta energy: -38.455 Dist. restrs. and SS energy: 2.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -480.157595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.157595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.271680 (E_RNA) where: Base-Base interactions energy: -349.046 where: short stacking energy: -124.585 Base-Backbone interact. energy: 3.511 local terms energy: -138.894276 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -32.058 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 4.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.158 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -422.998818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.998818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.673522 (E_RNA) where: Base-Base interactions energy: -298.633 where: short stacking energy: -105.313 Base-Backbone interact. energy: -0.340 local terms energy: -130.699967 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.638 flat angles C4'-P-C4' energy: -24.444 flat angles P-C4'-P energy: -22.975 tors. eta vs tors. theta energy: -33.055 Dist. restrs. and SS energy: 6.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -414.250775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.250775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.065199 (E_RNA) where: Base-Base interactions energy: -308.741 where: short stacking energy: -104.925 Base-Backbone interact. energy: -0.440 local terms energy: -109.884504 where: bonds (distance) C4'-P energy: -14.502 bonds (distance) P-C4' energy: -19.037 flat angles C4'-P-C4' energy: -27.085 flat angles P-C4'-P energy: -21.394 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 4.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -381.593944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.593944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.475913 (E_RNA) where: Base-Base interactions energy: -278.431 where: short stacking energy: -100.031 Base-Backbone interact. energy: -0.511 local terms energy: -112.534207 where: bonds (distance) C4'-P energy: -30.512 bonds (distance) P-C4' energy: -23.805 flat angles C4'-P-C4' energy: -14.888 flat angles P-C4'-P energy: -13.174 tors. eta vs tors. theta energy: -30.154 Dist. restrs. and SS energy: 9.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -383.673303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.673303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.188809 (E_RNA) where: Base-Base interactions energy: -268.580 where: short stacking energy: -92.147 Base-Backbone interact. energy: -0.352 local terms energy: -122.257294 where: bonds (distance) C4'-P energy: -20.849 bonds (distance) P-C4' energy: -26.968 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -17.760 tors. eta vs tors. theta energy: -29.073 Dist. restrs. and SS energy: 7.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -341.571032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.571032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.128137 (E_RNA) where: Base-Base interactions energy: -251.159 where: short stacking energy: -89.514 Base-Backbone interact. energy: -0.772 local terms energy: -104.197780 where: bonds (distance) C4'-P energy: -18.489 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -20.713 flat angles P-C4'-P energy: -15.040 tors. eta vs tors. theta energy: -24.583 Dist. restrs. and SS energy: 14.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -567.244708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.244708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.373217 (E_RNA) where: Base-Base interactions energy: -405.300 where: short stacking energy: -153.486 Base-Backbone interact. energy: -0.979 local terms energy: -161.094364 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -49.274 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -570.053725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.053725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.163289 (E_RNA) where: Base-Base interactions energy: -407.600 where: short stacking energy: -157.496 Base-Backbone interact. energy: -0.004 local terms energy: -162.559254 where: bonds (distance) C4'-P energy: -26.421 bonds (distance) P-C4' energy: -31.602 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.282 tors. eta vs tors. theta energy: -50.027 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: 53 Temperature: 1.000000 Total energy: -507.041123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.041123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.637364 (E_RNA) where: Base-Base interactions energy: -364.191 where: short stacking energy: -129.856 Base-Backbone interact. energy: -0.932 local terms energy: -145.515002 where: bonds (distance) C4'-P energy: -28.381 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -30.466 flat angles P-C4'-P energy: -21.537 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 3.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -494.712288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.712288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.086975 (E_RNA) where: Base-Base interactions energy: -356.658 where: short stacking energy: -126.964 Base-Backbone interact. energy: -0.077 local terms energy: -140.352324 where: bonds (distance) C4'-P energy: -26.339 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -30.661 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 2.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -493.072560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.072560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.352120 (E_RNA) where: Base-Base interactions energy: -364.871 where: short stacking energy: -138.464 Base-Backbone interact. energy: -0.629 local terms energy: -129.852135 where: bonds (distance) C4'-P energy: -27.444 bonds (distance) P-C4' energy: -15.045 flat angles C4'-P-C4' energy: -30.183 flat angles P-C4'-P energy: -17.903 tors. eta vs tors. theta energy: -39.278 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: 6, replica: 8 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -408.176471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.176471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.789914 (E_RNA) where: Base-Base interactions energy: -299.998 where: short stacking energy: -113.196 Base-Backbone interact. energy: -2.731 local terms energy: -114.061036 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -19.173 flat angles C4'-P-C4' energy: -24.333 flat angles P-C4'-P energy: -14.158 tors. eta vs tors. theta energy: -27.498 Dist. restrs. and SS energy: 8.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -407.718232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.718232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.775878 (E_RNA) where: Base-Base interactions energy: -300.700 where: short stacking energy: -107.121 Base-Backbone interact. energy: -0.236 local terms energy: -113.839675 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -21.522 flat angles C4'-P-C4' energy: -25.650 flat angles P-C4'-P energy: -14.638 tors. eta vs tors. theta energy: -26.254 Dist. restrs. and SS energy: 7.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -386.072704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.072704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.418280 (E_RNA) where: Base-Base interactions energy: -279.469 where: short stacking energy: -95.063 Base-Backbone interact. energy: -0.458 local terms energy: -118.491075 where: bonds (distance) C4'-P energy: -28.522 bonds (distance) P-C4' energy: -27.281 flat angles C4'-P-C4' energy: -21.539 flat angles P-C4'-P energy: -15.341 tors. eta vs tors. theta energy: -25.808 Dist. restrs. and SS energy: 12.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -366.860275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.860275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.049464 (E_RNA) where: Base-Base interactions energy: -272.946 where: short stacking energy: -98.657 Base-Backbone interact. energy: 1.624 local terms energy: -107.726933 where: bonds (distance) C4'-P energy: -28.567 bonds (distance) P-C4' energy: -15.931 flat angles C4'-P-C4' energy: -26.552 flat angles P-C4'-P energy: -7.231 tors. eta vs tors. theta energy: -29.445 Dist. restrs. and SS energy: 12.189 (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: 9 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -344.608858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.608858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.242116 (E_RNA) where: Base-Base interactions energy: -250.759 where: short stacking energy: -89.169 Base-Backbone interact. energy: 0.413 local terms energy: -108.896567 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -24.763 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -19.559 tors. eta vs tors. theta energy: -19.709 Dist. restrs. and SS energy: 14.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -569.098037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.098037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.489994 (E_RNA) where: Base-Base interactions energy: -397.362 where: short stacking energy: -156.194 Base-Backbone interact. energy: -0.045 local terms energy: -172.083497 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -53.835 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -558.568884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.568884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.681248 (E_RNA) where: Base-Base interactions energy: -402.365 where: short stacking energy: -152.600 Base-Backbone interact. energy: -0.001 local terms energy: -156.315229 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -24.307 flat angles C4'-P-C4' energy: -28.814 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -48.070 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -509.486433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.486433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.772512 (E_RNA) where: Base-Base interactions energy: -359.438 where: short stacking energy: -137.021 Base-Backbone interact. energy: 0.248 local terms energy: -151.582959 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -32.510 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -20.297 tors. eta vs tors. theta energy: -39.709 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: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -492.423597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.423597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.915670 (E_RNA) where: Base-Base interactions energy: -363.774 where: short stacking energy: -124.987 Base-Backbone interact. energy: 0.791 local terms energy: -129.932719 where: bonds (distance) C4'-P energy: -20.841 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -30.063 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -38.642 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -415.916798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.916798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.313630 (E_RNA) where: Base-Base interactions energy: -299.231 where: short stacking energy: -96.273 Base-Backbone interact. energy: 1.579 local terms energy: -126.661235 where: bonds (distance) C4'-P energy: -26.108 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -17.208 tors. eta vs tors. theta energy: -26.706 Dist. restrs. and SS energy: 8.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -489.614152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.614152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.641167 (E_RNA) where: Base-Base interactions energy: -353.873 where: short stacking energy: -131.265 Base-Backbone interact. energy: 0.631 local terms energy: -137.399800 where: bonds (distance) C4'-P energy: -26.941 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -21.911 tors. eta vs tors. theta energy: -37.467 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -394.931896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.931896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.860479 (E_RNA) where: Base-Base interactions energy: -288.530 where: short stacking energy: -105.280 Base-Backbone interact. energy: -0.053 local terms energy: -113.277225 where: bonds (distance) C4'-P energy: -22.972 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -20.913 flat angles P-C4'-P energy: -15.035 tors. eta vs tors. theta energy: -27.485 Dist. restrs. and SS energy: 6.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -340.876569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.876569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.323319 (E_RNA) where: Base-Base interactions energy: -250.619 where: short stacking energy: -87.198 Base-Backbone interact. energy: -0.670 local terms energy: -103.034478 where: bonds (distance) C4'-P energy: -18.537 bonds (distance) P-C4' energy: -21.886 flat angles C4'-P-C4' energy: -25.426 flat angles P-C4'-P energy: -14.912 tors. eta vs tors. theta energy: -22.273 Dist. restrs. and SS energy: 13.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -372.621563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.621563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.862550 (E_RNA) where: Base-Base interactions energy: -266.657 where: short stacking energy: -98.832 Base-Backbone interact. energy: -0.732 local terms energy: -113.473486 where: bonds (distance) C4'-P energy: -28.579 bonds (distance) P-C4' energy: -19.231 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -18.436 tors. eta vs tors. theta energy: -25.090 Dist. restrs. and SS energy: 8.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -282.846655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.846655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.427917 (E_RNA) where: Base-Base interactions energy: -200.500 where: short stacking energy: -62.480 Base-Backbone interact. energy: 0.023 local terms energy: -98.951391 where: bonds (distance) C4'-P energy: -21.286 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -21.837 flat angles P-C4'-P energy: -13.562 tors. eta vs tors. theta energy: -14.441 Dist. restrs. and SS energy: 16.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -571.212642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.212642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.578530 (E_RNA) where: Base-Base interactions energy: -407.517 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.041 local terms energy: -164.153815 where: bonds (distance) C4'-P energy: -25.848 bonds (distance) P-C4' energy: -26.640 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -51.919 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.133 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -559.589757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.589757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.882355 (E_RNA) where: Base-Base interactions energy: -398.736 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.001 local terms energy: -161.145764 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -31.828 flat angles C4'-P-C4' energy: -29.514 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -47.573 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -526.559958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.559958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.745727 (E_RNA) where: Base-Base interactions energy: -383.258 where: short stacking energy: -139.706 Base-Backbone interact. energy: 2.623 local terms energy: -148.327976 where: bonds (distance) C4'-P energy: -24.758 bonds (distance) P-C4' energy: -32.849 flat angles C4'-P-C4' energy: -29.794 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -39.449 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.217 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -494.128949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.128949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.608985 (E_RNA) where: Base-Base interactions energy: -360.426 where: short stacking energy: -125.972 Base-Backbone interact. energy: -0.457 local terms energy: -135.725960 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -23.649 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -19.879 tors. eta vs tors. theta energy: -37.105 Dist. restrs. and SS energy: 2.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -424.051321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.051321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.798343 (E_RNA) where: Base-Base interactions energy: -305.553 where: short stacking energy: -106.343 Base-Backbone interact. energy: -1.200 local terms energy: -125.445135 where: bonds (distance) C4'-P energy: -28.798 bonds (distance) P-C4' energy: -27.469 flat angles C4'-P-C4' energy: -26.432 flat angles P-C4'-P energy: -12.955 tors. eta vs tors. theta energy: -29.790 Dist. restrs. and SS energy: 7.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.400 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -492.565872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.565872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.244502 (E_RNA) where: Base-Base interactions energy: -365.257 where: short stacking energy: -127.767 Base-Backbone interact. energy: -0.331 local terms energy: -127.657020 where: bonds (distance) C4'-P energy: -19.578 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -25.801 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -37.862 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: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -382.882809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.882809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.646408 (E_RNA) where: Base-Base interactions energy: -267.206 where: short stacking energy: -88.872 Base-Backbone interact. energy: -0.751 local terms energy: -123.689447 where: bonds (distance) C4'-P energy: -21.791 bonds (distance) P-C4' energy: -29.466 flat angles C4'-P-C4' energy: -26.454 flat angles P-C4'-P energy: -18.338 tors. eta vs tors. theta energy: -27.640 Dist. restrs. and SS energy: 8.764 (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: 2 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -357.751730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.751730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.440125 (E_RNA) where: Base-Base interactions energy: -254.182 where: short stacking energy: -93.762 Base-Backbone interact. energy: -0.923 local terms energy: -115.334866 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -28.615 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -11.384 tors. eta vs tors. theta energy: -21.694 Dist. restrs. and SS energy: 12.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -344.162475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.162475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.041562 (E_RNA) where: Base-Base interactions energy: -253.334 where: short stacking energy: -107.904 Base-Backbone interact. energy: 0.256 local terms energy: -103.963184 where: bonds (distance) C4'-P energy: -20.502 bonds (distance) P-C4' energy: -21.173 flat angles C4'-P-C4' energy: -20.829 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -25.751 Dist. restrs. and SS energy: 12.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -285.357789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.357789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.417004 (E_RNA) where: Base-Base interactions energy: -194.117 where: short stacking energy: -54.844 Base-Backbone interact. energy: -0.041 local terms energy: -97.259364 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -28.394 flat angles C4'-P-C4' energy: -14.868 flat angles P-C4'-P energy: -19.363 tors. eta vs tors. theta energy: -16.628 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -572.717160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.717160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.422647 (E_RNA) where: Base-Base interactions energy: -408.279 where: short stacking energy: -157.025 Base-Backbone interact. energy: -0.294 local terms energy: -164.850132 where: bonds (distance) C4'-P energy: -28.714 bonds (distance) P-C4' energy: -30.772 flat angles C4'-P-C4' energy: -32.782 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -50.921 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -551.856195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.856195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.250769 (E_RNA) where: Base-Base interactions energy: -397.766 where: short stacking energy: -150.224 Base-Backbone interact. energy: -0.002 local terms energy: -154.482205 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -29.577 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -23.473 tors. eta vs tors. theta energy: -47.185 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -515.440909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.440909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.968974 (E_RNA) where: Base-Base interactions energy: -373.611 where: short stacking energy: -136.087 Base-Backbone interact. energy: 1.384 local terms energy: -144.742174 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -26.205 flat angles C4'-P-C4' energy: -33.950 flat angles P-C4'-P energy: -17.987 tors. eta vs tors. theta energy: -40.930 Dist. restrs. and SS energy: 1.528 (S_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: 56 Temperature: 1.050000 Total energy: -506.599981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.599981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.560556 (E_RNA) where: Base-Base interactions energy: -371.749 where: short stacking energy: -140.777 Base-Backbone interact. energy: 6.330 local terms energy: -142.141516 where: bonds (distance) C4'-P energy: -22.152 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -23.167 tors. eta vs tors. theta energy: -40.269 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: 5, replica: 7 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -496.607229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.607229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.018501 (E_RNA) where: Base-Base interactions energy: -362.460 where: short stacking energy: -127.003 Base-Backbone interact. energy: -0.326 local terms energy: -134.232496 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -21.480 tors. eta vs tors. theta energy: -39.769 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: 8 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -406.620740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.620740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.127279 (E_RNA) where: Base-Base interactions energy: -299.515 where: short stacking energy: -111.927 Base-Backbone interact. energy: -0.695 local terms energy: -116.917025 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -17.505 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -27.503 Dist. restrs. and SS energy: 10.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -381.646004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.646004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.127174 (E_RNA) where: Base-Base interactions energy: -285.569 where: short stacking energy: -96.414 Base-Backbone interact. energy: 1.500 local terms energy: -107.058041 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -18.122 flat angles P-C4'-P energy: -17.964 tors. eta vs tors. theta energy: -23.772 Dist. restrs. and SS energy: 9.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -405.027561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.027561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.928530 (E_RNA) where: Base-Base interactions energy: -305.943 where: short stacking energy: -108.843 Base-Backbone interact. energy: 3.192 local terms energy: -104.178290 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -16.425 flat angles C4'-P-C4' energy: -19.150 flat angles P-C4'-P energy: -17.905 tors. eta vs tors. theta energy: -26.705 Dist. restrs. and SS energy: 1.901 (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: 56 Temperature: 1.300000 Total energy: -340.003425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.003425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.263043 (E_RNA) where: Base-Base interactions energy: -260.658 where: short stacking energy: -93.888 Base-Backbone interact. energy: -0.575 local terms energy: -103.029884 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -27.863 flat angles C4'-P-C4' energy: -20.561 flat angles P-C4'-P energy: -10.791 tors. eta vs tors. theta energy: -20.564 Dist. restrs. and SS energy: 24.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -296.173278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.173278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.941164 (E_RNA) where: Base-Base interactions energy: -222.021 where: short stacking energy: -74.380 Base-Backbone interact. energy: 1.443 local terms energy: -89.340125 where: bonds (distance) C4'-P energy: -20.086 bonds (distance) P-C4' energy: -25.100 flat angles C4'-P-C4' energy: -16.298 flat angles P-C4'-P energy: -8.662 tors. eta vs tors. theta energy: -19.194 Dist. restrs. and SS energy: 12.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.977 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -574.437587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.625590 (E_RNA) where: Base-Base interactions energy: -406.539 where: short stacking energy: -157.113 Base-Backbone interact. energy: -0.157 local terms energy: -168.295194 where: bonds (distance) C4'-P energy: -28.332 bonds (distance) P-C4' energy: -30.053 flat angles C4'-P-C4' energy: -33.506 flat angles P-C4'-P energy: -26.270 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -558.478369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.478369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.925438 (E_RNA) where: Base-Base interactions energy: -395.638 where: short stacking energy: -151.361 Base-Backbone interact. energy: -0.002 local terms energy: -163.286298 where: bonds (distance) C4'-P energy: -29.725 bonds (distance) P-C4' energy: -31.262 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -49.518 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: 6 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -507.351552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.351552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.941493 (E_RNA) where: Base-Base interactions energy: -363.609 where: short stacking energy: -135.546 Base-Backbone interact. energy: 2.696 local terms energy: -149.193874 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -37.713 Dist. restrs. and SS energy: 2.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -513.986763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.986763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.065431 (E_RNA) where: Base-Base interactions energy: -379.097 where: short stacking energy: -135.862 Base-Backbone interact. energy: 1.200 local terms energy: -136.168491 where: bonds (distance) C4'-P energy: -21.792 bonds (distance) P-C4' energy: -32.376 flat angles C4'-P-C4' energy: -24.482 flat angles P-C4'-P energy: -17.614 tors. eta vs tors. theta energy: -39.905 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: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -491.566913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.566913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.249146 (E_RNA) where: Base-Base interactions energy: -348.299 where: short stacking energy: -131.904 Base-Backbone interact. energy: -0.927 local terms energy: -146.033214 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -30.894 flat angles P-C4'-P energy: -19.073 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 3.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.010 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -410.907439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.907439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.489244 (E_RNA) where: Base-Base interactions energy: -298.073 where: short stacking energy: -105.025 Base-Backbone interact. energy: -0.779 local terms energy: -119.637911 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -21.083 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -15.306 tors. eta vs tors. theta energy: -28.686 Dist. restrs. and SS energy: 7.582 (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: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -403.969546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.969546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.675265 (E_RNA) where: Base-Base interactions energy: -280.546 where: short stacking energy: -103.440 Base-Backbone interact. energy: -0.158 local terms energy: -132.971145 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -28.969 flat angles C4'-P-C4' energy: -25.489 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -30.969 Dist. restrs. and SS energy: 9.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -419.070699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.070699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.515928 (E_RNA) where: Base-Base interactions energy: -314.843 where: short stacking energy: -104.180 Base-Backbone interact. energy: -0.657 local terms energy: -105.015809 where: bonds (distance) C4'-P energy: -15.438 bonds (distance) P-C4' energy: -21.476 flat angles C4'-P-C4' energy: -20.708 flat angles P-C4'-P energy: -20.747 tors. eta vs tors. theta energy: -26.646 Dist. restrs. and SS energy: 1.445 (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: 3 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -353.164279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.164279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.969803 (E_RNA) where: Base-Base interactions energy: -248.905 where: short stacking energy: -88.710 Base-Backbone interact. energy: -0.114 local terms energy: -121.950985 where: bonds (distance) C4'-P energy: -23.288 bonds (distance) P-C4' energy: -33.530 flat angles C4'-P-C4' energy: -24.777 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -23.791 Dist. restrs. and SS energy: 17.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -365.825150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.825150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.115501 (E_RNA) where: Base-Base interactions energy: -256.262 where: short stacking energy: -92.588 Base-Backbone interact. energy: 0.739 local terms energy: -117.592269 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -22.986 flat angles C4'-P-C4' energy: -25.015 flat angles P-C4'-P energy: -15.413 tors. eta vs tors. theta energy: -25.931 Dist. restrs. and SS energy: 7.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -563.162495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.162495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.367657 (E_RNA) where: Base-Base interactions energy: -405.646 where: short stacking energy: -151.311 Base-Backbone interact. energy: -0.001 local terms energy: -157.721091 where: bonds (distance) C4'-P energy: -24.819 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -30.038 flat angles P-C4'-P energy: -23.053 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -562.266937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.266937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.557246 (E_RNA) where: Base-Base interactions energy: -407.649 where: short stacking energy: -158.695 Base-Backbone interact. energy: -0.003 local terms energy: -154.905117 where: bonds (distance) C4'-P energy: -26.149 bonds (distance) P-C4' energy: -23.568 flat angles C4'-P-C4' energy: -32.155 flat angles P-C4'-P energy: -22.758 tors. eta vs tors. theta energy: -50.274 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: 7 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -514.417405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.417405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.813661 (E_RNA) where: Base-Base interactions energy: -373.759 where: short stacking energy: -131.605 Base-Backbone interact. energy: -0.207 local terms energy: -141.901399 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -28.209 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -21.530 tors. eta vs tors. theta energy: -35.554 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.054 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -514.363263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.363263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.050539 (E_RNA) where: Base-Base interactions energy: -368.446 where: short stacking energy: -134.518 Base-Backbone interact. energy: 0.294 local terms energy: -148.191730 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -28.934 flat angles C4'-P-C4' energy: -30.625 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -38.862 Dist. restrs. and SS energy: 1.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.294 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -424.452704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.452704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.193624 (E_RNA) where: Base-Base interactions energy: -310.914 where: short stacking energy: -102.623 Base-Backbone interact. energy: 1.533 local terms energy: -119.813252 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -23.889 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -26.727 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -488.309543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.309543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.285306 (E_RNA) where: Base-Base interactions energy: -350.392 where: short stacking energy: -131.685 Base-Backbone interact. energy: -0.755 local terms energy: -140.138036 where: bonds (distance) C4'-P energy: -23.771 bonds (distance) P-C4' energy: -26.993 flat angles C4'-P-C4' energy: -30.241 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -39.073 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -449.509706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.509706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.841371 (E_RNA) where: Base-Base interactions energy: -330.112 where: short stacking energy: -111.135 Base-Backbone interact. energy: 3.329 local terms energy: -124.057733 where: bonds (distance) C4'-P energy: -16.582 bonds (distance) P-C4' energy: -28.035 flat angles C4'-P-C4' energy: -28.290 flat angles P-C4'-P energy: -18.129 tors. eta vs tors. theta energy: -33.022 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: 8, replica: 8 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -410.825023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.825023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.982088 (E_RNA) where: Base-Base interactions energy: -301.708 where: short stacking energy: -104.236 Base-Backbone interact. energy: -0.163 local terms energy: -117.614501 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -18.533 flat angles P-C4'-P energy: -21.172 tors. eta vs tors. theta energy: -29.765 Dist. restrs. and SS energy: 6.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.503 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -391.508676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.508676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.162664 (E_RNA) where: Base-Base interactions energy: -301.339 where: short stacking energy: -99.598 Base-Backbone interact. energy: 2.946 local terms energy: -100.769976 where: bonds (distance) C4'-P energy: -25.933 bonds (distance) P-C4' energy: -19.851 flat angles C4'-P-C4' energy: -19.020 flat angles P-C4'-P energy: -11.309 tors. eta vs tors. theta energy: -24.657 Dist. restrs. and SS energy: 7.654 (S_DIST_RNA) chem. 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: -330.132107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.132107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.206748 (E_RNA) where: Base-Base interactions energy: -243.406 where: short stacking energy: -85.752 Base-Backbone interact. energy: -0.241 local terms energy: -101.559955 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -18.856 flat angles C4'-P-C4' energy: -18.794 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -22.658 Dist. restrs. and SS energy: 15.075 (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: 59 Temperature: 0.900000 Total energy: -568.226134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.226134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.452831 (E_RNA) where: Base-Base interactions energy: -405.341 where: short stacking energy: -158.188 Base-Backbone interact. energy: -0.000 local terms energy: -163.111768 where: bonds (distance) C4'-P energy: -30.803 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -51.463 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -557.846063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.846063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.481576 (E_RNA) where: Base-Base interactions energy: -397.628 where: short stacking energy: -149.729 Base-Backbone interact. energy: -0.005 local terms energy: -160.849142 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -30.570 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -49.555 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: 3, replica: 7 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -517.615262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.615262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.601891 (E_RNA) where: Base-Base interactions energy: -381.816 where: short stacking energy: -139.294 Base-Backbone interact. energy: 1.023 local terms energy: -137.808529 where: bonds (distance) C4'-P energy: -22.096 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -30.485 flat angles P-C4'-P energy: -21.333 tors. eta vs tors. theta energy: -39.296 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: 6 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -501.962481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.962481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.390516 (E_RNA) where: Base-Base interactions energy: -363.425 where: short stacking energy: -130.325 Base-Backbone interact. energy: 1.066 local terms energy: -141.826456 where: bonds (distance) C4'-P energy: -31.816 bonds (distance) P-C4' energy: -20.932 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -38.979 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.794 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -428.508637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.508637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.920202 (E_RNA) where: Base-Base interactions energy: -319.433 where: short stacking energy: -102.593 Base-Backbone interact. energy: 0.593 local terms energy: -115.080038 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -20.743 flat angles C4'-P-C4' energy: -26.353 flat angles P-C4'-P energy: -16.779 tors. eta vs tors. theta energy: -29.358 Dist. restrs. and SS energy: 5.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -488.873458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.873458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.310933 (E_RNA) where: Base-Base interactions energy: -354.398 where: short stacking energy: -130.237 Base-Backbone interact. energy: 0.210 local terms energy: -137.122909 where: bonds (distance) C4'-P energy: -24.700 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -31.564 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -38.238 Dist. restrs. and SS energy: 2.437 (S_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: 59 Temperature: 1.200000 Total energy: -461.461193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.461193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.573846 (E_RNA) where: Base-Base interactions energy: -340.664 where: short stacking energy: -115.037 Base-Backbone interact. energy: 1.922 local terms energy: -124.831642 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -18.657 flat angles C4'-P-C4' energy: -25.836 flat angles P-C4'-P energy: -19.634 tors. eta vs tors. theta energy: -35.683 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -419.349863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.349863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.557746 (E_RNA) where: Base-Base interactions energy: -314.950 where: short stacking energy: -102.804 Base-Backbone interact. energy: -0.004 local terms energy: -115.928400 where: bonds (distance) C4'-P energy: -21.009 bonds (distance) P-C4' energy: -21.073 flat angles C4'-P-C4' energy: -22.687 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -31.194 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.324 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -392.730245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.730245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.020279 (E_RNA) where: Base-Base interactions energy: -286.442 where: short stacking energy: -98.950 Base-Backbone interact. energy: -0.301 local terms energy: -118.277576 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -25.870 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: -33.203 Dist. restrs. and SS energy: 12.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -319.602332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.602332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.251281 (E_RNA) where: Base-Base interactions energy: -237.904 where: short stacking energy: -91.091 Base-Backbone interact. energy: 1.473 local terms energy: -89.820494 where: bonds (distance) C4'-P energy: -14.241 bonds (distance) P-C4' energy: -21.880 flat angles C4'-P-C4' energy: -18.734 flat angles P-C4'-P energy: -13.003 tors. eta vs tors. theta energy: -21.962 Dist. restrs. and SS energy: 6.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -563.884709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.884709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.138401 (E_RNA) where: Base-Base interactions energy: -393.795 where: short stacking energy: -149.193 Base-Backbone interact. energy: -0.016 local terms energy: -170.327803 where: bonds (distance) C4'-P energy: -27.156 bonds (distance) P-C4' energy: -31.025 flat angles C4'-P-C4' energy: -35.951 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.307 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -559.155729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.155729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.343801 (E_RNA) where: Base-Base interactions energy: -402.440 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.001 local terms energy: -156.902424 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -27.639 flat angles C4'-P-C4' energy: -28.217 flat angles P-C4'-P energy: -19.572 tors. eta vs tors. theta energy: -52.267 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: 60 Temperature: 1.000000 Total energy: -528.064359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.064359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.751857 (E_RNA) where: Base-Base interactions energy: -371.391 where: short stacking energy: -137.420 Base-Backbone interact. energy: -0.753 local terms energy: -156.607670 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -31.444 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: -40.318 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: 4, replica: 6 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -503.572459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.572459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.730980 (E_RNA) where: Base-Base interactions energy: -356.807 where: short stacking energy: -135.472 Base-Backbone interact. energy: -0.393 local terms energy: -149.531032 where: bonds (distance) C4'-P energy: -27.606 bonds (distance) P-C4' energy: -30.378 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -21.909 tors. eta vs tors. theta energy: -40.489 Dist. restrs. and SS energy: 3.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -499.962581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.962581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.257341 (E_RNA) where: Base-Base interactions energy: -348.477 where: short stacking energy: -134.574 Base-Backbone interact. energy: -1.899 local terms energy: -150.881117 where: bonds (distance) C4'-P energy: -26.295 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -23.577 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -411.964841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.964841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.488412 (E_RNA) where: Base-Base interactions energy: -294.184 where: short stacking energy: -94.192 Base-Backbone interact. energy: -0.604 local terms energy: -122.700387 where: bonds (distance) C4'-P energy: -20.516 bonds (distance) P-C4' energy: -27.439 flat angles C4'-P-C4' energy: -32.852 flat angles P-C4'-P energy: -17.840 tors. eta vs tors. theta energy: -24.054 Dist. restrs. and SS energy: 5.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -447.649550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.649550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.902860 (E_RNA) where: Base-Base interactions energy: -324.213 where: short stacking energy: -112.074 Base-Backbone interact. energy: -0.095 local terms energy: -127.595448 where: bonds (distance) C4'-P energy: -13.618 bonds (distance) P-C4' energy: -27.827 flat angles C4'-P-C4' energy: -28.155 flat angles P-C4'-P energy: -20.708 tors. eta vs tors. theta energy: -37.287 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: 8, replica: 9 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -404.216497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.216497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.213685 (E_RNA) where: Base-Base interactions energy: -291.069 where: short stacking energy: -97.072 Base-Backbone interact. energy: -0.202 local terms energy: -118.943200 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -26.486 flat angles C4'-P-C4' energy: -21.963 flat angles P-C4'-P energy: -16.133 tors. eta vs tors. theta energy: -27.424 Dist. restrs. and SS energy: 5.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -371.354220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.354220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.278225 (E_RNA) where: Base-Base interactions energy: -272.438 where: short stacking energy: -102.861 Base-Backbone interact. energy: 0.558 local terms energy: -109.145566 where: bonds (distance) C4'-P energy: -26.932 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -16.858 flat angles P-C4'-P energy: -15.305 tors. eta vs tors. theta energy: -28.347 Dist. restrs. and SS energy: 7.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.746 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -351.957814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.957814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.356775 (E_RNA) where: Base-Base interactions energy: -251.284 where: short stacking energy: -85.843 Base-Backbone interact. energy: 0.106 local terms energy: -108.178891 where: bonds (distance) C4'-P energy: -26.673 bonds (distance) P-C4' energy: -28.181 flat angles C4'-P-C4' energy: -22.680 flat angles P-C4'-P energy: -6.046 tors. eta vs tors. theta energy: -24.599 Dist. restrs. and SS energy: 7.399 (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: 4 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -559.306549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.306549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.422397 (E_RNA) where: Base-Base interactions energy: -395.065 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.005 local terms energy: -164.352944 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -31.275 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -530.705765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.705765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.365974 (E_RNA) where: Base-Base interactions energy: -371.921 where: short stacking energy: -139.260 Base-Backbone interact. energy: -1.394 local terms energy: -161.051037 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -34.106 flat angles C4'-P-C4' energy: -30.618 flat angles P-C4'-P energy: -21.861 tors. eta vs tors. theta energy: -43.524 Dist. restrs. and SS energy: 3.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -565.463381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.463381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.859023 (E_RNA) where: Base-Base interactions energy: -402.463 where: short stacking energy: -156.419 Base-Backbone interact. energy: -0.001 local terms energy: -163.395506 where: bonds (distance) C4'-P energy: -27.405 bonds (distance) P-C4' energy: -30.168 flat angles C4'-P-C4' energy: -31.161 flat angles P-C4'-P energy: -24.180 tors. eta vs tors. theta energy: -50.481 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -515.604986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.604986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.881518 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -130.665 Base-Backbone interact. energy: -1.087 local terms energy: -144.955261 where: bonds (distance) C4'-P energy: -26.792 bonds (distance) P-C4' energy: -26.263 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -39.758 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: 6 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -494.877661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.877661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.189749 (E_RNA) where: Base-Base interactions energy: -343.507 where: short stacking energy: -129.333 Base-Backbone interact. energy: -0.288 local terms energy: -154.643544 where: bonds (distance) C4'-P energy: -26.010 bonds (distance) P-C4' energy: -30.726 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 3.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.248 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -477.841841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.841841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.332263 (E_RNA) where: Base-Base interactions energy: -347.322 where: short stacking energy: -126.786 Base-Backbone interact. energy: -0.197 local terms energy: -135.813100 where: bonds (distance) C4'-P energy: -28.616 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -23.776 flat angles P-C4'-P energy: -19.313 tors. eta vs tors. theta energy: -35.550 Dist. restrs. and SS energy: 5.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -391.619251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.619251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.237148 (E_RNA) where: Base-Base interactions energy: -290.349 where: short stacking energy: -103.052 Base-Backbone interact. energy: 2.421 local terms energy: -113.309139 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -20.938 flat angles C4'-P-C4' energy: -30.860 flat angles P-C4'-P energy: -14.739 tors. eta vs tors. theta energy: -25.864 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: 8, replica: 9 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -410.434783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.434783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.656949 (E_RNA) where: Base-Base interactions energy: -296.180 where: short stacking energy: -102.101 Base-Backbone interact. energy: 0.964 local terms energy: -125.441074 where: bonds (distance) C4'-P energy: -24.102 bonds (distance) P-C4' energy: -27.916 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -11.140 tors. eta vs tors. theta energy: -33.312 Dist. restrs. and SS energy: 10.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -386.857225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.857225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.947208 (E_RNA) where: Base-Base interactions energy: -291.410 where: short stacking energy: -106.729 Base-Backbone interact. energy: -1.612 local terms energy: -104.474031 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -11.101 flat angles C4'-P-C4' energy: -20.234 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -24.264 Dist. restrs. and SS energy: 10.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.549 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -354.661520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.661520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.356434 (E_RNA) where: Base-Base interactions energy: -246.853 where: short stacking energy: -86.580 Base-Backbone interact. energy: -1.720 local terms energy: -109.783695 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -28.519 flat angles C4'-P-C4' energy: -18.175 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -23.427 Dist. restrs. and SS energy: 3.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -562.071430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.071430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.277736 (E_RNA) where: Base-Base interactions energy: -403.135 where: short stacking energy: -155.547 Base-Backbone interact. energy: -0.009 local terms energy: -159.133620 where: bonds (distance) C4'-P energy: -26.041 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -527.106224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.106224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.760919 (E_RNA) where: Base-Base interactions energy: -373.276 where: short stacking energy: -141.826 Base-Backbone interact. energy: 0.051 local terms energy: -154.639205 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -35.983 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -41.805 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -556.675060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.675060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.004393 (E_RNA) where: Base-Base interactions energy: -399.230 where: short stacking energy: -157.733 Base-Backbone interact. energy: -0.001 local terms energy: -157.772806 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -28.373 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -507.283914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.283914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.821211 (E_RNA) where: Base-Base interactions energy: -368.425 where: short stacking energy: -130.518 Base-Backbone interact. energy: -0.915 local terms energy: -139.323846 where: bonds (distance) C4'-P energy: -29.239 bonds (distance) P-C4' energy: -21.372 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -38.158 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.843 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -501.571314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.571314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.768363 (E_RNA) where: Base-Base interactions energy: -366.573 where: short stacking energy: -133.122 Base-Backbone interact. energy: 0.480 local terms energy: -137.675382 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -26.236 flat angles C4'-P-C4' energy: -26.524 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -39.880 Dist. restrs. and SS energy: 2.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -482.643704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.643704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.278072 (E_RNA) where: Base-Base interactions energy: -345.303 where: short stacking energy: -119.406 Base-Backbone interact. energy: -0.593 local terms energy: -142.381901 where: bonds (distance) C4'-P energy: -27.603 bonds (distance) P-C4' energy: -24.477 flat angles C4'-P-C4' energy: -30.245 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -39.574 Dist. restrs. and SS energy: 5.634 (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: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -398.883435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.883435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.330670 (E_RNA) where: Base-Base interactions energy: -308.181 where: short stacking energy: -91.949 Base-Backbone interact. energy: -0.485 local terms energy: -102.664997 where: bonds (distance) C4'-P energy: -17.738 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -26.227 flat angles P-C4'-P energy: -8.334 tors. eta vs tors. theta energy: -26.040 Dist. restrs. and SS energy: 12.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -380.957853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.957853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.180491 (E_RNA) where: Base-Base interactions energy: -294.206 where: short stacking energy: -104.085 Base-Backbone interact. energy: 1.676 local terms energy: -99.651134 where: bonds (distance) C4'-P energy: -16.237 bonds (distance) P-C4' energy: -16.896 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -13.839 tors. eta vs tors. theta energy: -30.285 Dist. restrs. and SS energy: 11.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -452.601268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.601268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.459660 (E_RNA) where: Base-Base interactions energy: -332.393 where: short stacking energy: -127.894 Base-Backbone interact. energy: -0.123 local terms energy: -123.944039 where: bonds (distance) C4'-P energy: -27.785 bonds (distance) P-C4' energy: -23.152 flat angles C4'-P-C4' energy: -16.626 flat angles P-C4'-P energy: -19.207 tors. eta vs tors. theta energy: -37.173 Dist. restrs. and SS energy: 3.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -357.448827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.448827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.908674 (E_RNA) where: Base-Base interactions energy: -262.419 where: short stacking energy: -94.901 Base-Backbone interact. energy: -0.696 local terms energy: -102.793998 where: bonds (distance) C4'-P energy: -25.726 bonds (distance) P-C4' energy: -13.610 flat angles C4'-P-C4' energy: -25.931 flat angles P-C4'-P energy: -8.232 tors. eta vs tors. theta energy: -29.295 Dist. restrs. and SS energy: 8.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -567.180277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.180277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.243665 (E_RNA) where: Base-Base interactions energy: -407.479 where: short stacking energy: -154.519 Base-Backbone interact. energy: -0.002 local terms energy: -159.762441 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -22.385 tors. eta vs tors. theta energy: -50.319 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -561.630946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.630946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.785851 (E_RNA) where: Base-Base interactions energy: -401.500 where: short stacking energy: -158.958 Base-Backbone interact. energy: -0.001 local terms energy: -160.284854 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -22.882 tors. eta vs tors. theta energy: -50.037 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: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -516.123357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.123357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.684999 (E_RNA) where: Base-Base interactions energy: -379.025 where: short stacking energy: -140.069 Base-Backbone interact. energy: 1.405 local terms energy: -139.064592 where: bonds (distance) C4'-P energy: -22.936 bonds (distance) P-C4' energy: -27.254 flat angles C4'-P-C4' energy: -32.171 flat angles P-C4'-P energy: -16.943 tors. eta vs tors. theta energy: -39.761 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -495.506788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.506788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.106980 (E_RNA) where: Base-Base interactions energy: -366.604 where: short stacking energy: -137.365 Base-Backbone interact. energy: 1.721 local terms energy: -133.223813 where: bonds (distance) C4'-P energy: -30.110 bonds (distance) P-C4' energy: -24.358 flat angles C4'-P-C4' energy: -24.860 flat angles P-C4'-P energy: -18.123 tors. eta vs tors. theta energy: -35.774 Dist. restrs. and SS energy: 2.600 (S_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: 63 Temperature: 1.100000 Total energy: -502.331387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.331387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.976642 (E_RNA) where: Base-Base interactions energy: -363.896 where: short stacking energy: -136.128 Base-Backbone interact. energy: -0.064 local terms energy: -144.177097 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -29.834 flat angles P-C4'-P energy: -17.568 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 2.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.161 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -481.124150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.124150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.705730 (E_RNA) where: Base-Base interactions energy: -348.145 where: short stacking energy: -128.068 Base-Backbone interact. energy: -1.668 local terms energy: -133.892703 where: bonds (distance) C4'-P energy: -29.705 bonds (distance) P-C4' energy: -26.468 flat angles C4'-P-C4' energy: -25.255 flat angles P-C4'-P energy: -12.557 tors. eta vs tors. theta energy: -39.908 Dist. restrs. and SS energy: 2.582 (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: 9 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -393.013268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.013268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.405811 (E_RNA) where: Base-Base interactions energy: -281.148 where: short stacking energy: -92.328 Base-Backbone interact. energy: -0.026 local terms energy: -123.232200 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -29.631 flat angles C4'-P-C4' energy: -27.294 flat angles P-C4'-P energy: -15.877 tors. eta vs tors. theta energy: -27.160 Dist. restrs. and SS energy: 11.393 (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: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -467.379659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.379659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.967107 (E_RNA) where: Base-Base interactions energy: -342.003 where: short stacking energy: -125.139 Base-Backbone interact. energy: 3.004 local terms energy: -131.968594 where: bonds (distance) C4'-P energy: -30.449 bonds (distance) P-C4' energy: -24.319 flat angles C4'-P-C4' energy: -21.873 flat angles P-C4'-P energy: -18.212 tors. eta vs tors. theta energy: -37.115 Dist. restrs. and SS energy: 3.587 (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: 63 Temperature: 1.300000 Total energy: -368.928501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.928501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.750391 (E_RNA) where: Base-Base interactions energy: -269.845 where: short stacking energy: -98.689 Base-Backbone interact. energy: -0.006 local terms energy: -112.899466 where: bonds (distance) C4'-P energy: -18.704 bonds (distance) P-C4' energy: -26.501 flat angles C4'-P-C4' energy: -23.997 flat angles P-C4'-P energy: -13.145 tors. eta vs tors. theta energy: -30.552 Dist. restrs. and SS energy: 13.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -354.717717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.717717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.848799 (E_RNA) where: Base-Base interactions energy: -249.617 where: short stacking energy: -92.712 Base-Backbone interact. energy: -0.328 local terms energy: -112.879741 where: bonds (distance) C4'-P energy: -26.425 bonds (distance) P-C4' energy: -24.095 flat angles C4'-P-C4' energy: -23.464 flat angles P-C4'-P energy: -14.755 tors. eta vs tors. theta energy: -24.140 Dist. restrs. and SS energy: 7.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.976 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -570.144788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.144788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.556850 (E_RNA) where: Base-Base interactions energy: -400.295 where: short stacking energy: -157.091 Base-Backbone interact. energy: -0.002 local terms energy: -170.260496 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -31.459 flat angles C4'-P-C4' energy: -35.761 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -48.629 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -564.174720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.174720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.386907 (E_RNA) where: Base-Base interactions energy: -402.338 where: short stacking energy: -155.858 Base-Backbone interact. energy: -0.000 local terms energy: -162.048681 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -50.888 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -514.645047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.645047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.651643 (E_RNA) where: Base-Base interactions energy: -375.234 where: short stacking energy: -134.887 Base-Backbone interact. energy: 2.030 local terms energy: -144.447404 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -22.723 flat angles C4'-P-C4' energy: -34.957 flat angles P-C4'-P energy: -20.548 tors. eta vs tors. theta energy: -39.368 Dist. restrs. and SS energy: 3.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -495.713698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.713698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.311973 (E_RNA) where: Base-Base interactions energy: -351.175 where: short stacking energy: -126.572 Base-Backbone interact. energy: -0.502 local terms energy: -144.635361 where: bonds (distance) C4'-P energy: -26.926 bonds (distance) P-C4' energy: -30.869 flat angles C4'-P-C4' energy: -29.915 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -39.873 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -507.280718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.280718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.599414 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -133.388 Base-Backbone interact. energy: 2.710 local terms energy: -143.692387 where: bonds (distance) C4'-P energy: -28.165 bonds (distance) P-C4' energy: -22.276 flat angles C4'-P-C4' energy: -28.364 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -39.763 Dist. restrs. and SS energy: 3.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.570 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -494.782037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.782037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.926516 (E_RNA) where: Base-Base interactions energy: -360.078 where: short stacking energy: -136.005 Base-Backbone interact. energy: -1.098 local terms energy: -137.065116 where: bonds (distance) C4'-P energy: -23.060 bonds (distance) P-C4' energy: -27.655 flat angles C4'-P-C4' energy: -28.845 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -41.169 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.315 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -470.386819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.386819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.003288 (E_RNA) where: Base-Base interactions energy: -350.312 where: short stacking energy: -129.567 Base-Backbone interact. energy: 10.351 local terms energy: -135.043043 where: bonds (distance) C4'-P energy: -20.307 bonds (distance) P-C4' energy: -23.378 flat angles C4'-P-C4' energy: -33.022 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -36.881 Dist. restrs. and SS energy: 4.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -382.593095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.593095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.900255 (E_RNA) where: Base-Base interactions energy: -286.167 where: short stacking energy: -96.971 Base-Backbone interact. energy: 0.594 local terms energy: -107.326464 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -18.947 flat angles C4'-P-C4' energy: -17.382 flat angles P-C4'-P energy: -18.021 tors. eta vs tors. theta energy: -29.925 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -404.677782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.677782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.230760 (E_RNA) where: Base-Base interactions energy: -294.495 where: short stacking energy: -105.746 Base-Backbone interact. energy: 0.955 local terms energy: -117.690043 where: bonds (distance) C4'-P energy: -22.259 bonds (distance) P-C4' energy: -23.475 flat angles C4'-P-C4' energy: -23.844 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -30.120 Dist. restrs. and SS energy: 6.553 (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: 8 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -373.182843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.182843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.594500 (E_RNA) where: Base-Base interactions energy: -287.607 where: short stacking energy: -100.182 Base-Backbone interact. energy: -0.376 local terms energy: -94.833241 where: bonds (distance) C4'-P energy: -18.840 bonds (distance) P-C4' energy: -14.314 flat angles C4'-P-C4' energy: -20.597 flat angles P-C4'-P energy: -12.389 tors. eta vs tors. theta energy: -28.693 Dist. restrs. and SS energy: 9.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -573.567134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.567134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.841575 (E_RNA) where: Base-Base interactions energy: -406.003 where: short stacking energy: -156.836 Base-Backbone interact. energy: -0.000 local terms energy: -167.838254 where: bonds (distance) C4'-P energy: -26.689 bonds (distance) P-C4' energy: -31.791 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -27.708 tors. eta vs tors. theta energy: -51.654 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -562.790166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.790166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.936198 (E_RNA) where: Base-Base interactions energy: -396.707 where: short stacking energy: -154.610 Base-Backbone interact. energy: -0.000 local terms energy: -166.228483 where: bonds (distance) C4'-P energy: -30.660 bonds (distance) P-C4' energy: -28.538 flat angles C4'-P-C4' energy: -34.916 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -493.110123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.110123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.168286 (E_RNA) where: Base-Base interactions energy: -364.610 where: short stacking energy: -130.889 Base-Backbone interact. energy: -0.915 local terms energy: -128.643187 where: bonds (distance) C4'-P energy: -24.119 bonds (distance) P-C4' energy: -21.746 flat angles C4'-P-C4' energy: -30.380 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -35.865 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: 4, replica: 5 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -510.342605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.342605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.239188 (E_RNA) where: Base-Base interactions energy: -376.658 where: short stacking energy: -139.666 Base-Backbone interact. energy: 0.795 local terms energy: -138.381568 where: bonds (distance) C4'-P energy: -22.498 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -26.429 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -39.927 Dist. restrs. and SS energy: 2.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -475.661902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.661902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.784017 (E_RNA) where: Base-Base interactions energy: -345.206 where: short stacking energy: -125.204 Base-Backbone interact. energy: 2.616 local terms energy: -137.193912 where: bonds (distance) C4'-P energy: -22.069 bonds (distance) P-C4' energy: -30.394 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -37.005 Dist. restrs. and SS energy: 4.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -480.184805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.184805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.741518 (E_RNA) where: Base-Base interactions energy: -348.526 where: short stacking energy: -125.812 Base-Backbone interact. energy: 0.140 local terms energy: -136.660275 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -24.597 flat angles C4'-P-C4' energy: -29.948 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -37.588 Dist. restrs. and SS energy: 4.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.305 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -475.356116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.356116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.539400 (E_RNA) where: Base-Base interactions energy: -345.829 where: short stacking energy: -126.855 Base-Backbone interact. energy: 0.602 local terms energy: -131.312137 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -25.508 flat angles C4'-P-C4' energy: -27.601 flat angles P-C4'-P energy: -16.993 tors. eta vs tors. theta energy: -37.492 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: 8, replica: 10 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -423.067927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.067927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.589117 (E_RNA) where: Base-Base interactions energy: -309.876 where: short stacking energy: -95.735 Base-Backbone interact. energy: 0.934 local terms energy: -120.646804 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -19.131 flat angles C4'-P-C4' energy: -26.719 flat angles P-C4'-P energy: -20.740 tors. eta vs tors. theta energy: -30.673 Dist. restrs. and SS energy: 6.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -372.355539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.355539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.766154 (E_RNA) where: Base-Base interactions energy: -267.150 where: short stacking energy: -90.972 Base-Backbone interact. energy: -0.175 local terms energy: -115.441566 where: bonds (distance) C4'-P energy: -23.246 bonds (distance) P-C4' energy: -25.804 flat angles C4'-P-C4' energy: -17.542 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -28.466 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -365.323954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.323954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.200311 (E_RNA) where: Base-Base interactions energy: -267.501 where: short stacking energy: -91.835 Base-Backbone interact. energy: 2.148 local terms energy: -110.594047 where: bonds (distance) C4'-P energy: -26.682 bonds (distance) P-C4' energy: -19.347 flat angles C4'-P-C4' energy: -22.608 flat angles P-C4'-P energy: -16.869 tors. eta vs tors. theta energy: -25.088 Dist. restrs. and SS energy: 9.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -572.502564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.502564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.771268 (E_RNA) where: Base-Base interactions energy: -413.354 where: short stacking energy: -162.179 Base-Backbone interact. energy: -0.001 local terms energy: -159.415689 where: bonds (distance) C4'-P energy: -24.660 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -31.465 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.906 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -560.430383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.430383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.156138 (E_RNA) where: Base-Base interactions energy: -400.514 where: short stacking energy: -158.533 Base-Backbone interact. energy: -0.003 local terms energy: -160.638582 where: bonds (distance) C4'-P energy: -25.323 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -50.714 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: 3, replica: 5 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -518.994295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.994295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.307673 (E_RNA) where: Base-Base interactions energy: -378.720 where: short stacking energy: -131.456 Base-Backbone interact. energy: 1.739 local terms energy: -145.827159 where: bonds (distance) C4'-P energy: -30.813 bonds (distance) P-C4' energy: -22.629 flat angles C4'-P-C4' energy: -32.246 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -35.126 Dist. restrs. and SS energy: 3.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -498.409089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.409089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.192739 (E_RNA) where: Base-Base interactions energy: -360.879 where: short stacking energy: -130.500 Base-Backbone interact. energy: 0.957 local terms energy: -139.271098 where: bonds (distance) C4'-P energy: -24.195 bonds (distance) P-C4' energy: -21.284 flat angles C4'-P-C4' energy: -34.842 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -37.685 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: 5, replica: 6 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -485.525406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.525406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.541867 (E_RNA) where: Base-Base interactions energy: -347.670 where: short stacking energy: -129.650 Base-Backbone interact. energy: -0.209 local terms energy: -140.662639 where: bonds (distance) C4'-P energy: -28.553 bonds (distance) P-C4' energy: -30.264 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -35.305 Dist. restrs. and SS energy: 3.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -483.407702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.407702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.937407 (E_RNA) where: Base-Base interactions energy: -354.848 where: short stacking energy: -126.113 Base-Backbone interact. energy: -0.775 local terms energy: -131.314352 where: bonds (distance) C4'-P energy: -26.544 bonds (distance) P-C4' energy: -23.986 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -17.175 tors. eta vs tors. theta energy: -37.422 Dist. restrs. and SS energy: 3.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -473.810453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.810453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.010452 (E_RNA) where: Base-Base interactions energy: -343.400 where: short stacking energy: -126.018 Base-Backbone interact. energy: -0.486 local terms energy: -131.124168 where: bonds (distance) C4'-P energy: -23.946 bonds (distance) P-C4' energy: -20.652 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -33.996 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -430.207068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.207068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.165568 (E_RNA) where: Base-Base interactions energy: -321.797 where: short stacking energy: -112.851 Base-Backbone interact. energy: -1.021 local terms energy: -110.348194 where: bonds (distance) C4'-P energy: -24.422 bonds (distance) P-C4' energy: -21.496 flat angles C4'-P-C4' energy: -28.216 flat angles P-C4'-P energy: -2.763 tors. eta vs tors. theta energy: -33.451 Dist. restrs. and SS energy: 2.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -364.309060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.309060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.187672 (E_RNA) where: Base-Base interactions energy: -259.747 where: short stacking energy: -97.532 Base-Backbone interact. energy: -0.340 local terms energy: -120.100923 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -31.002 flat angles C4'-P-C4' energy: -27.734 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -23.299 Dist. restrs. and SS energy: 15.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -332.163953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.163953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.802516 (E_RNA) where: Base-Base interactions energy: -244.540 where: short stacking energy: -89.628 Base-Backbone interact. energy: -0.249 local terms energy: -101.659558 where: bonds (distance) C4'-P energy: -24.887 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -16.898 flat angles P-C4'-P energy: -11.691 tors. eta vs tors. theta energy: -26.442 Dist. restrs. and SS energy: 13.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.646 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -564.947265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.947265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.473678 (E_RNA) where: Base-Base interactions energy: -406.476 where: short stacking energy: -157.183 Base-Backbone interact. energy: -0.000 local terms energy: -159.831626 where: bonds (distance) C4'-P energy: -23.347 bonds (distance) P-C4' energy: -29.402 flat angles C4'-P-C4' energy: -33.160 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -46.897 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.835 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -561.517842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.517842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.408936 (E_RNA) where: Base-Base interactions energy: -408.741 where: short stacking energy: -156.727 Base-Backbone interact. energy: -0.239 local terms energy: -153.429300 where: bonds (distance) C4'-P energy: -27.036 bonds (distance) P-C4' energy: -24.879 flat angles C4'-P-C4' energy: -28.114 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: -50.005 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -516.166989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.166989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.750542 (E_RNA) where: Base-Base interactions energy: -380.649 where: short stacking energy: -140.091 Base-Backbone interact. energy: 2.032 local terms energy: -138.133810 where: bonds (distance) C4'-P energy: -20.987 bonds (distance) P-C4' energy: -23.672 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -21.768 tors. eta vs tors. theta energy: -39.523 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: 6 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -506.490405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.490405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.675679 (E_RNA) where: Base-Base interactions energy: -365.778 where: short stacking energy: -131.146 Base-Backbone interact. energy: -0.235 local terms energy: -142.662065 where: bonds (distance) C4'-P energy: -27.935 bonds (distance) P-C4' energy: -24.000 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -35.922 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: 5, replica: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -502.009395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.009395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.345892 (E_RNA) where: Base-Base interactions energy: -354.919 where: short stacking energy: -130.043 Base-Backbone interact. energy: -0.375 local terms energy: -148.052000 where: bonds (distance) C4'-P energy: -29.875 bonds (distance) P-C4' energy: -24.709 flat angles C4'-P-C4' energy: -31.879 flat angles P-C4'-P energy: -21.695 tors. eta vs tors. theta energy: -39.895 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: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -487.506054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.506054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.036390 (E_RNA) where: Base-Base interactions energy: -353.182 where: short stacking energy: -129.956 Base-Backbone interact. energy: -0.054 local terms energy: -135.799953 where: bonds (distance) C4'-P energy: -22.435 bonds (distance) P-C4' energy: -23.107 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -38.907 Dist. restrs. and SS energy: 1.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -468.645206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.645206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.093026 (E_RNA) where: Base-Base interactions energy: -342.320 where: short stacking energy: -126.935 Base-Backbone interact. energy: -0.897 local terms energy: -127.876489 where: bonds (distance) C4'-P energy: -19.691 bonds (distance) P-C4' energy: -26.259 flat angles C4'-P-C4' energy: -26.904 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -34.978 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: 8, replica: 9 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -397.142225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.142225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.566016 (E_RNA) where: Base-Base interactions energy: -293.234 where: short stacking energy: -108.960 Base-Backbone interact. energy: -0.042 local terms energy: -111.289279 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -23.725 flat angles C4'-P-C4' energy: -28.478 flat angles P-C4'-P energy: -16.380 tors. eta vs tors. theta energy: -25.137 Dist. restrs. and SS energy: 7.424 (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: 67 Temperature: 1.300000 Total energy: -435.223301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.223301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.291025 (E_RNA) where: Base-Base interactions energy: -322.839 where: short stacking energy: -113.681 Base-Backbone interact. energy: -0.902 local terms energy: -115.550220 where: bonds (distance) C4'-P energy: -17.356 bonds (distance) P-C4' energy: -20.143 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -12.620 tors. eta vs tors. theta energy: -35.565 Dist. restrs. and SS energy: 4.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -342.083166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.083166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.336801 (E_RNA) where: Base-Base interactions energy: -252.471 where: short stacking energy: -84.662 Base-Backbone interact. energy: -0.269 local terms energy: -100.915183 where: bonds (distance) C4'-P energy: -23.201 bonds (distance) P-C4' energy: -22.262 flat angles C4'-P-C4' energy: -22.991 flat angles P-C4'-P energy: -7.587 tors. eta vs tors. theta energy: -24.874 Dist. restrs. and SS energy: 10.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.319 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -572.495672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.495672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.659186 (E_RNA) where: Base-Base interactions energy: -410.513 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.005 local terms energy: -162.141384 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -27.514 flat angles C4'-P-C4' energy: -32.857 flat angles P-C4'-P energy: -23.640 tors. eta vs tors. theta energy: -51.487 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: 1 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -554.594663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.594663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.940446 (E_RNA) where: Base-Base interactions energy: -408.437 where: short stacking energy: -159.696 Base-Backbone interact. energy: -0.002 local terms energy: -147.690171 where: bonds (distance) C4'-P energy: -19.465 bonds (distance) P-C4' energy: -27.929 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -21.319 tors. eta vs tors. theta energy: -48.441 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.188 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -512.771051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.771051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.165122 (E_RNA) where: Base-Base interactions energy: -389.181 where: short stacking energy: -140.423 Base-Backbone interact. energy: 2.016 local terms energy: -128.440886 where: bonds (distance) C4'-P energy: -22.829 bonds (distance) P-C4' energy: -20.213 flat angles C4'-P-C4' energy: -27.096 flat angles P-C4'-P energy: -18.818 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.441 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -491.059237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.059237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.214623 (E_RNA) where: Base-Base interactions energy: -361.868 where: short stacking energy: -133.180 Base-Backbone interact. energy: 0.944 local terms energy: -132.291292 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -30.108 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -37.984 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: 5, replica: 3 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -499.406613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.406613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.400853 (E_RNA) where: Base-Base interactions energy: -353.623 where: short stacking energy: -117.977 Base-Backbone interact. energy: -0.257 local terms energy: -146.520926 where: bonds (distance) C4'-P energy: -26.913 bonds (distance) P-C4' energy: -27.636 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -39.397 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -487.895493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.895493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.395196 (E_RNA) where: Base-Base interactions energy: -355.148 where: short stacking energy: -131.375 Base-Backbone interact. energy: -1.864 local terms energy: -134.383092 where: bonds (distance) C4'-P energy: -18.518 bonds (distance) P-C4' energy: -26.401 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -37.968 Dist. restrs. and SS energy: 3.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -473.452350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.452350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.276650 (E_RNA) where: Base-Base interactions energy: -342.754 where: short stacking energy: -120.428 Base-Backbone interact. energy: -0.496 local terms energy: -131.026531 where: bonds (distance) C4'-P energy: -19.810 bonds (distance) P-C4' energy: -29.803 flat angles C4'-P-C4' energy: -27.751 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -34.701 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -374.894715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.894715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.867530 (E_RNA) where: Base-Base interactions energy: -268.107 where: short stacking energy: -72.811 Base-Backbone interact. energy: -0.573 local terms energy: -115.187254 where: bonds (distance) C4'-P energy: -27.668 bonds (distance) P-C4' energy: -21.640 flat angles C4'-P-C4' energy: -22.679 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -26.139 Dist. restrs. and SS energy: 8.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -426.566362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.566362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.356577 (E_RNA) where: Base-Base interactions energy: -317.370 where: short stacking energy: -114.547 Base-Backbone interact. energy: -0.307 local terms energy: -118.680099 where: bonds (distance) C4'-P energy: -21.927 bonds (distance) P-C4' energy: -21.984 flat angles C4'-P-C4' energy: -22.149 flat angles P-C4'-P energy: -20.580 tors. eta vs tors. theta energy: -32.039 Dist. restrs. and SS energy: 9.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -336.463461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.463461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.209138 (E_RNA) where: Base-Base interactions energy: -241.313 where: short stacking energy: -75.457 Base-Backbone interact. energy: -0.816 local terms energy: -103.823999 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -26.827 flat angles C4'-P-C4' energy: -20.564 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -19.505 Dist. restrs. and SS energy: 8.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -562.155131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.155131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.972852 (E_RNA) where: Base-Base interactions energy: -402.155 where: short stacking energy: -158.813 Base-Backbone interact. energy: -0.002 local terms energy: -160.816227 where: bonds (distance) C4'-P energy: -31.082 bonds (distance) P-C4' energy: -31.747 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -19.969 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -564.966110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.966110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.318580 (E_RNA) where: Base-Base interactions energy: -410.611 where: short stacking energy: -157.257 Base-Backbone interact. energy: -0.003 local terms energy: -154.724488 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.175 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -48.481 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -517.272806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.272806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.303208 (E_RNA) where: Base-Base interactions energy: -377.361 where: short stacking energy: -128.181 Base-Backbone interact. energy: 1.821 local terms energy: -143.747848 where: bonds (distance) C4'-P energy: -31.136 bonds (distance) P-C4' energy: -22.414 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -41.863 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -508.151149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.151149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.366324 (E_RNA) where: Base-Base interactions energy: -366.716 where: short stacking energy: -133.469 Base-Backbone interact. energy: 1.970 local terms energy: -144.620935 where: bonds (distance) C4'-P energy: -28.276 bonds (distance) P-C4' energy: -18.677 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -38.049 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -491.431346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.431346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.020913 (E_RNA) where: Base-Base interactions energy: -356.093 where: short stacking energy: -125.275 Base-Backbone interact. energy: -0.131 local terms energy: -135.797277 where: bonds (distance) C4'-P energy: -27.150 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -28.945 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -32.912 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -475.812112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.812112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.955316 (E_RNA) where: Base-Base interactions energy: -342.204 where: short stacking energy: -127.059 Base-Backbone interact. energy: -0.547 local terms energy: -139.203832 where: bonds (distance) C4'-P energy: -21.614 bonds (distance) P-C4' energy: -25.591 flat angles C4'-P-C4' energy: -32.721 flat angles P-C4'-P energy: -24.433 tors. eta vs tors. theta energy: -34.844 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: 7, replica: 7 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -482.400323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.400323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.283124 (E_RNA) where: Base-Base interactions energy: -358.969 where: short stacking energy: -132.795 Base-Backbone interact. energy: -0.896 local terms energy: -123.418389 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -26.459 flat angles C4'-P-C4' energy: -21.732 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -36.531 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -448.016910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.016910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.403818 (E_RNA) where: Base-Base interactions energy: -334.647 where: short stacking energy: -112.105 Base-Backbone interact. energy: -0.613 local terms energy: -120.143965 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -15.744 flat angles C4'-P-C4' energy: -22.137 flat angles P-C4'-P energy: -21.696 tors. eta vs tors. theta energy: -36.343 Dist. restrs. and SS energy: 7.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -368.049513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.049513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.226975 (E_RNA) where: Base-Base interactions energy: -277.301 where: short stacking energy: -96.807 Base-Backbone interact. energy: -0.601 local terms energy: -102.324709 where: bonds (distance) C4'-P energy: -19.816 bonds (distance) P-C4' energy: -23.640 flat angles C4'-P-C4' energy: -25.766 flat angles P-C4'-P energy: -13.496 tors. eta vs tors. theta energy: -19.607 Dist. restrs. and SS energy: 12.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -343.650461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.650461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.210025 (E_RNA) where: Base-Base interactions energy: -271.210 where: short stacking energy: -102.049 Base-Backbone interact. energy: 1.778 local terms energy: -84.957208 where: bonds (distance) C4'-P energy: -18.674 bonds (distance) P-C4' energy: -9.789 flat angles C4'-P-C4' energy: -27.116 flat angles P-C4'-P energy: -1.833 tors. eta vs tors. theta energy: -27.544 Dist. restrs. and SS energy: 9.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.180 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -573.630878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.630878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.811574 (E_RNA) where: Base-Base interactions energy: -409.426 where: short stacking energy: -160.118 Base-Backbone interact. energy: -0.631 local terms energy: -163.754690 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -28.622 flat angles C4'-P-C4' energy: -34.456 flat angles P-C4'-P energy: -24.095 tors. eta vs tors. theta energy: -50.627 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: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -564.623991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.623991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.889097 (E_RNA) where: Base-Base interactions energy: -409.829 where: short stacking energy: -157.334 Base-Backbone interact. energy: 0.008 local terms energy: -155.068296 where: bonds (distance) C4'-P energy: -21.200 bonds (distance) P-C4' energy: -27.855 flat angles C4'-P-C4' energy: -32.408 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -50.448 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: 3 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -523.213048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.213048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.858285 (E_RNA) where: Base-Base interactions energy: -378.218 where: short stacking energy: -135.139 Base-Backbone interact. energy: 0.718 local terms energy: -146.358842 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -22.703 flat angles C4'-P-C4' energy: -31.670 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -39.688 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -508.059751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.059751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.239167 (E_RNA) where: Base-Base interactions energy: -371.668 where: short stacking energy: -131.860 Base-Backbone interact. energy: 4.093 local terms energy: -142.664282 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -41.445 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -506.640088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.640088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.519404 (E_RNA) where: Base-Base interactions energy: -364.824 where: short stacking energy: -125.310 Base-Backbone interact. energy: 1.537 local terms energy: -145.232740 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -26.349 flat angles C4'-P-C4' energy: -33.634 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -36.994 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: 6, replica: 2 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -473.884560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.884560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.460640 (E_RNA) where: Base-Base interactions energy: -341.769 where: short stacking energy: -122.911 Base-Backbone interact. energy: 0.735 local terms energy: -138.425960 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -30.033 flat angles P-C4'-P energy: -15.161 tors. eta vs tors. theta energy: -36.316 Dist. restrs. and SS energy: 5.576 (S_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: 70 Temperature: 1.200000 Total energy: -450.115757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.115757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.159593 (E_RNA) where: Base-Base interactions energy: -323.317 where: short stacking energy: -112.409 Base-Backbone interact. energy: -0.274 local terms energy: -132.567741 where: bonds (distance) C4'-P energy: -29.432 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -24.256 flat angles P-C4'-P energy: -19.829 tors. eta vs tors. theta energy: -33.073 Dist. restrs. and SS energy: 6.044 (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: 70 Temperature: 1.250000 Total energy: -466.268234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.268234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.586932 (E_RNA) where: Base-Base interactions energy: -348.394 where: short stacking energy: -124.753 Base-Backbone interact. energy: -0.231 local terms energy: -122.963971 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -13.032 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -21.236 tors. eta vs tors. theta energy: -34.298 Dist. restrs. and SS energy: 5.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.002 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -363.678113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.678113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.125666 (E_RNA) where: Base-Base interactions energy: -268.335 where: short stacking energy: -90.696 Base-Backbone interact. energy: -0.767 local terms energy: -101.023497 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -17.822 flat angles P-C4'-P energy: -14.935 tors. eta vs tors. theta energy: -24.922 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: 10, replica: 8 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -314.646346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.646346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.624962 (E_RNA) where: Base-Base interactions energy: -213.757 where: short stacking energy: -77.526 Base-Backbone interact. energy: -0.676 local terms energy: -111.550899 where: bonds (distance) C4'-P energy: -23.531 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -22.800 flat angles P-C4'-P energy: -15.423 tors. eta vs tors. theta energy: -19.808 Dist. restrs. and SS energy: 10.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.359 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -569.916082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.916082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.273071 (E_RNA) where: Base-Base interactions energy: -414.449 where: short stacking energy: -157.941 Base-Backbone interact. energy: -0.122 local terms energy: -155.701976 where: bonds (distance) C4'-P energy: -22.129 bonds (distance) P-C4' energy: -28.502 flat angles C4'-P-C4' energy: -31.003 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -48.539 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -562.966122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.966122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.427820 (E_RNA) where: Base-Base interactions energy: -400.971 where: short stacking energy: -162.931 Base-Backbone interact. energy: -0.008 local terms energy: -162.449677 where: bonds (distance) C4'-P energy: -28.217 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -51.069 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: 3, replica: 3 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -520.628834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.628834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.086110 (E_RNA) where: Base-Base interactions energy: -376.156 where: short stacking energy: -140.004 Base-Backbone interact. energy: 1.234 local terms energy: -147.164192 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -26.056 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -39.385 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -502.049427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.049427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.125287 (E_RNA) where: Base-Base interactions energy: -353.622 where: short stacking energy: -124.802 Base-Backbone interact. energy: -0.024 local terms energy: -149.478668 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -28.645 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -40.737 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: 5, replica: 5 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -493.999498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.999498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.340619 (E_RNA) where: Base-Base interactions energy: -352.390 where: short stacking energy: -131.089 Base-Backbone interact. energy: -1.595 local terms energy: -143.355355 where: bonds (distance) C4'-P energy: -29.840 bonds (distance) P-C4' energy: -23.266 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -38.772 Dist. restrs. and SS energy: 3.341 (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: 2 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -452.319349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.319349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.877715 (E_RNA) where: Base-Base interactions energy: -330.087 where: short stacking energy: -113.687 Base-Backbone interact. energy: -0.090 local terms energy: -124.700158 where: bonds (distance) C4'-P energy: -21.863 bonds (distance) P-C4' energy: -16.949 flat angles C4'-P-C4' energy: -23.257 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -37.328 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: 7, replica: 10 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -436.144285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.144285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.451083 (E_RNA) where: Base-Base interactions energy: -310.963 where: short stacking energy: -116.157 Base-Backbone interact. energy: -0.595 local terms energy: -134.892483 where: bonds (distance) C4'-P energy: -29.334 bonds (distance) P-C4' energy: -29.167 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -13.249 tors. eta vs tors. theta energy: -35.559 Dist. restrs. and SS energy: 10.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -461.653997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.653997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.702182 (E_RNA) where: Base-Base interactions energy: -339.424 where: short stacking energy: -117.994 Base-Backbone interact. energy: -1.009 local terms energy: -122.268809 where: bonds (distance) C4'-P energy: -16.269 bonds (distance) P-C4' energy: -23.882 flat angles C4'-P-C4' energy: -27.608 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -372.728248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.728248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.412164 (E_RNA) where: Base-Base interactions energy: -287.951 where: short stacking energy: -101.862 Base-Backbone interact. energy: -0.471 local terms energy: -91.989776 where: bonds (distance) C4'-P energy: -17.984 bonds (distance) P-C4' energy: -20.509 flat angles C4'-P-C4' energy: -15.382 flat angles P-C4'-P energy: -13.844 tors. eta vs tors. theta energy: -24.270 Dist. restrs. and SS energy: 7.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -297.732038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.732038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.260335 (E_RNA) where: Base-Base interactions energy: -220.445 where: short stacking energy: -73.321 Base-Backbone interact. energy: -0.795 local terms energy: -88.020425 where: bonds (distance) C4'-P energy: -20.472 bonds (distance) P-C4' energy: -18.919 flat angles C4'-P-C4' energy: -19.554 flat angles P-C4'-P energy: -11.024 tors. eta vs tors. theta energy: -18.052 Dist. restrs. and SS energy: 11.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -579.212836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.212836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.502195 (E_RNA) where: Base-Base interactions energy: -413.911 where: short stacking energy: -160.070 Base-Backbone interact. energy: -0.000 local terms energy: -165.590701 where: bonds (distance) C4'-P energy: -26.354 bonds (distance) P-C4' energy: -25.359 flat angles C4'-P-C4' energy: -33.990 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -561.871212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.871212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.196064 (E_RNA) where: Base-Base interactions energy: -401.971 where: short stacking energy: -152.659 Base-Backbone interact. energy: -0.001 local terms energy: -160.538155 where: bonds (distance) C4'-P energy: -27.079 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -30.781 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -48.282 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -517.938097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.938097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.947586 (E_RNA) where: Base-Base interactions energy: -370.237 where: short stacking energy: -131.516 Base-Backbone interact. energy: 2.442 local terms energy: -152.152854 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -30.381 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -40.018 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: 4, replica: 6 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -496.396683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.396683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.838509 (E_RNA) where: Base-Base interactions energy: -361.426 where: short stacking energy: -129.104 Base-Backbone interact. energy: 0.862 local terms energy: -136.274186 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -25.990 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -17.762 tors. eta vs tors. theta energy: -38.045 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: 5, replica: 5 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -496.365501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.365501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.807360 (E_RNA) where: Base-Base interactions energy: -364.658 where: short stacking energy: -135.799 Base-Backbone interact. energy: -0.394 local terms energy: -133.754821 where: bonds (distance) C4'-P energy: -21.544 bonds (distance) P-C4' energy: -25.499 flat angles C4'-P-C4' energy: -30.808 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -38.030 Dist. restrs. and SS energy: 2.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -466.339732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.339732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.127939 (E_RNA) where: Base-Base interactions energy: -339.208 where: short stacking energy: -125.947 Base-Backbone interact. energy: 1.234 local terms energy: -133.154539 where: bonds (distance) C4'-P energy: -18.800 bonds (distance) P-C4' energy: -20.347 flat angles C4'-P-C4' energy: -31.578 flat angles P-C4'-P energy: -23.731 tors. eta vs tors. theta energy: -38.698 Dist. restrs. and SS energy: 4.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -474.563837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.563837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.192060 (E_RNA) where: Base-Base interactions energy: -343.790 where: short stacking energy: -124.220 Base-Backbone interact. energy: -1.838 local terms energy: -130.584299 where: bonds (distance) C4'-P energy: -26.056 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -13.787 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -424.192525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.192525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.481674 (E_RNA) where: Base-Base interactions energy: -318.109 where: short stacking energy: -115.434 Base-Backbone interact. energy: -0.304 local terms energy: -114.068694 where: bonds (distance) C4'-P energy: -18.084 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -18.272 flat angles P-C4'-P energy: -18.576 tors. eta vs tors. theta energy: -36.449 Dist. restrs. and SS energy: 8.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -336.273762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.273762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.432002 (E_RNA) where: Base-Base interactions energy: -242.578 where: short stacking energy: -73.116 Base-Backbone interact. energy: 0.173 local terms energy: -108.026434 where: bonds (distance) C4'-P energy: -26.769 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -20.419 flat angles P-C4'-P energy: -13.122 tors. eta vs tors. theta energy: -23.597 Dist. restrs. and SS energy: 14.158 (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: 8 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -334.001861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.001861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.942746 (E_RNA) where: Base-Base interactions energy: -238.471 where: short stacking energy: -92.178 Base-Backbone interact. energy: 4.773 local terms energy: -113.244520 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -24.104 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -15.360 tors. eta vs tors. theta energy: -25.716 Dist. restrs. and SS energy: 12.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -574.284462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.284462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.465706 (E_RNA) where: Base-Base interactions energy: -409.152 where: short stacking energy: -159.504 Base-Backbone interact. energy: -0.000 local terms energy: -165.313036 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -29.662 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -50.606 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: 1 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -553.858575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.858575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.729310 (E_RNA) where: Base-Base interactions energy: -397.371 where: short stacking energy: -161.337 Base-Backbone interact. energy: -0.004 local terms energy: -157.354325 where: bonds (distance) C4'-P energy: -29.342 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -30.663 flat angles P-C4'-P energy: -20.511 tors. eta vs tors. theta energy: -48.790 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: 3, replica: 3 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -517.856211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.856211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.003390 (E_RNA) where: Base-Base interactions energy: -369.465 where: short stacking energy: -134.626 Base-Backbone interact. energy: 0.080 local terms energy: -149.618555 where: bonds (distance) C4'-P energy: -26.305 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -32.950 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -40.648 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: 4, replica: 5 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -510.157239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.157239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.521659 (E_RNA) where: Base-Base interactions energy: -368.794 where: short stacking energy: -131.266 Base-Backbone interact. energy: -1.873 local terms energy: -139.855459 where: bonds (distance) C4'-P energy: -22.481 bonds (distance) P-C4' energy: -27.970 flat angles C4'-P-C4' energy: -26.242 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -41.003 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -494.782463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.782463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.968874 (E_RNA) where: Base-Base interactions energy: -364.531 where: short stacking energy: -131.456 Base-Backbone interact. energy: 0.704 local terms energy: -133.141624 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -27.390 flat angles P-C4'-P energy: -17.111 tors. eta vs tors. theta energy: -35.903 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -494.617338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.617338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.250669 (E_RNA) where: Base-Base interactions energy: -361.097 where: short stacking energy: -136.277 Base-Backbone interact. energy: -0.384 local terms energy: -134.769574 where: bonds (distance) C4'-P energy: -22.232 bonds (distance) P-C4' energy: -28.823 flat angles C4'-P-C4' energy: -26.329 flat angles P-C4'-P energy: -18.000 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 1.633 (S_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: 73 Temperature: 1.200000 Total energy: -472.431043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.431043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.468574 (E_RNA) where: Base-Base interactions energy: -350.071 where: short stacking energy: -115.921 Base-Backbone interact. energy: 1.072 local terms energy: -127.470124 where: bonds (distance) C4'-P energy: -24.824 bonds (distance) P-C4' energy: -23.456 flat angles C4'-P-C4' energy: -26.424 flat angles P-C4'-P energy: -20.646 tors. eta vs tors. theta energy: -32.120 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: 10 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -422.404786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.404786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.973833 (E_RNA) where: Base-Base interactions energy: -313.594 where: short stacking energy: -112.285 Base-Backbone interact. energy: 0.716 local terms energy: -117.095788 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -28.440 flat angles C4'-P-C4' energy: -18.102 flat angles P-C4'-P energy: -9.348 tors. eta vs tors. theta energy: -35.631 Dist. restrs. and SS energy: 7.569 (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: 9 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -334.839909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.839909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.173138 (E_RNA) where: Base-Base interactions energy: -256.745 where: short stacking energy: -81.835 Base-Backbone interact. energy: -0.547 local terms energy: -88.881250 where: bonds (distance) C4'-P energy: -18.229 bonds (distance) P-C4' energy: -21.043 flat angles C4'-P-C4' energy: -20.250 flat angles P-C4'-P energy: -10.579 tors. eta vs tors. theta energy: -18.780 Dist. restrs. and SS energy: 11.333 (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: 8 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -346.490388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.490388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.176138 (E_RNA) where: Base-Base interactions energy: -254.376 where: short stacking energy: -85.373 Base-Backbone interact. energy: 0.230 local terms energy: -99.030293 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -10.985 flat angles P-C4'-P energy: -10.155 tors. eta vs tors. theta energy: -28.647 Dist. restrs. and SS energy: 6.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -572.977646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.977646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.488035 (E_RNA) where: Base-Base interactions energy: -409.553 where: short stacking energy: -155.970 Base-Backbone interact. energy: 0.649 local terms energy: -164.584351 where: bonds (distance) C4'-P energy: -29.224 bonds (distance) P-C4' energy: -28.530 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -553.248504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.248504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.563569 (E_RNA) where: Base-Base interactions energy: -400.123 where: short stacking energy: -156.126 Base-Backbone interact. energy: -0.184 local terms energy: -154.006058 where: bonds (distance) C4'-P energy: -25.738 bonds (distance) P-C4' energy: -26.481 flat angles C4'-P-C4' energy: -29.522 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.749 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -500.305756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.305756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.861817 (E_RNA) where: Base-Base interactions energy: -365.110 where: short stacking energy: -134.724 Base-Backbone interact. energy: -0.623 local terms energy: -138.129125 where: bonds (distance) C4'-P energy: -29.103 bonds (distance) P-C4' energy: -18.996 flat angles C4'-P-C4' energy: -28.163 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -499.422533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.422533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.192404 (E_RNA) where: Base-Base interactions energy: -353.402 where: short stacking energy: -129.831 Base-Backbone interact. energy: 0.226 local terms energy: -147.016207 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -29.581 flat angles P-C4'-P energy: -26.134 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -493.440555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.440555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.956134 (E_RNA) where: Base-Base interactions energy: -366.655 where: short stacking energy: -137.621 Base-Backbone interact. energy: 0.865 local terms energy: -129.165574 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -21.110 flat angles C4'-P-C4' energy: -24.667 flat angles P-C4'-P energy: -19.769 tors. eta vs tors. theta energy: -35.369 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -480.466180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.466180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.078482 (E_RNA) where: Base-Base interactions energy: -352.030 where: short stacking energy: -126.815 Base-Backbone interact. energy: 1.770 local terms energy: -133.908635 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -23.130 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -17.693 tors. eta vs tors. theta energy: -40.607 Dist. restrs. and SS energy: 1.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.090 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -445.875456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.875456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.722587 (E_RNA) where: Base-Base interactions energy: -329.138 where: short stacking energy: -122.376 Base-Backbone interact. energy: -0.288 local terms energy: -127.296757 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -34.007 flat angles C4'-P-C4' energy: -22.922 flat angles P-C4'-P energy: -16.316 tors. eta vs tors. theta energy: -29.412 Dist. restrs. and SS energy: 10.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -464.071579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.071579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.714139 (E_RNA) where: Base-Base interactions energy: -338.865 where: short stacking energy: -125.126 Base-Backbone interact. energy: -0.256 local terms energy: -125.593328 where: bonds (distance) C4'-P energy: -22.389 bonds (distance) P-C4' energy: -19.093 flat angles C4'-P-C4' energy: -30.205 flat angles P-C4'-P energy: -17.356 tors. eta vs tors. theta energy: -36.552 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -362.023442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.023442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.572661 (E_RNA) where: Base-Base interactions energy: -258.799 where: short stacking energy: -102.362 Base-Backbone interact. energy: -2.010 local terms energy: -116.396493 where: bonds (distance) C4'-P energy: -27.393 bonds (distance) P-C4' energy: -25.616 flat angles C4'-P-C4' energy: -20.491 flat angles P-C4'-P energy: -14.982 tors. eta vs tors. theta energy: -27.914 Dist. restrs. and SS energy: 13.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.632 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -308.802360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.802360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.882164 (E_RNA) where: Base-Base interactions energy: -209.977 where: short stacking energy: -74.567 Base-Backbone interact. energy: -0.630 local terms energy: -112.275290 where: bonds (distance) C4'-P energy: -25.483 bonds (distance) P-C4' energy: -27.880 flat angles C4'-P-C4' energy: -21.418 flat angles P-C4'-P energy: -14.788 tors. eta vs tors. theta energy: -22.706 Dist. restrs. and SS energy: 14.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -571.243374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.243374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.484089 (E_RNA) where: Base-Base interactions energy: -401.674 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.607 local terms energy: -169.203243 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -31.536 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -25.730 tors. eta vs tors. theta energy: -50.368 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -558.816136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.816136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.326169 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -147.872 Base-Backbone interact. energy: -0.000 local terms energy: -162.476892 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.581 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -49.350 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: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -507.176081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.176081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.265455 (E_RNA) where: Base-Base interactions energy: -363.492 where: short stacking energy: -128.724 Base-Backbone interact. energy: 1.652 local terms energy: -148.425525 where: bonds (distance) C4'-P energy: -25.087 bonds (distance) P-C4' energy: -28.652 flat angles C4'-P-C4' energy: -28.085 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -44.069 Dist. restrs. and SS energy: 3.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -497.995248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.995248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.889191 (E_RNA) where: Base-Base interactions energy: -358.842 where: short stacking energy: -134.449 Base-Backbone interact. energy: -0.020 local terms energy: -142.027159 where: bonds (distance) C4'-P energy: -24.256 bonds (distance) P-C4' energy: -22.527 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -25.280 tors. eta vs tors. theta energy: -40.023 Dist. restrs. and SS energy: 2.894 (S_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: 75 Temperature: 1.100000 Total energy: -500.718416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.718416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.780051 (E_RNA) where: Base-Base interactions energy: -353.004 where: short stacking energy: -140.496 Base-Backbone interact. energy: 0.167 local terms energy: -149.943133 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -29.603 flat angles P-C4'-P energy: -23.589 tors. eta vs tors. theta energy: -38.510 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -490.720720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.720720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.817129 (E_RNA) where: Base-Base interactions energy: -351.818 where: short stacking energy: -132.998 Base-Backbone interact. energy: -0.932 local terms energy: -140.822506 where: bonds (distance) C4'-P energy: -20.666 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -28.181 flat angles P-C4'-P energy: -23.810 tors. eta vs tors. theta energy: -41.161 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.756 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -438.084475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.084475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.931405 (E_RNA) where: Base-Base interactions energy: -311.383 where: short stacking energy: -117.926 Base-Backbone interact. energy: 1.030 local terms energy: -131.578528 where: bonds (distance) C4'-P energy: -26.847 bonds (distance) P-C4' energy: -25.720 flat angles C4'-P-C4' energy: -26.365 flat angles P-C4'-P energy: -18.814 tors. eta vs tors. theta energy: -33.833 Dist. restrs. and SS energy: 3.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -375.807740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.807740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.690787 (E_RNA) where: Base-Base interactions energy: -283.817 where: short stacking energy: -103.596 Base-Backbone interact. energy: 3.749 local terms energy: -110.081984 where: bonds (distance) C4'-P energy: -13.334 bonds (distance) P-C4' energy: -23.614 flat angles C4'-P-C4' energy: -26.619 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -29.184 Dist. restrs. and SS energy: 12.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.459 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -447.308427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.308427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.142826 (E_RNA) where: Base-Base interactions energy: -329.795 where: short stacking energy: -117.724 Base-Backbone interact. energy: -0.829 local terms energy: -119.519250 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -22.582 flat angles C4'-P-C4' energy: -24.711 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -32.918 Dist. restrs. and SS energy: 2.834 (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: 9 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -283.152347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.152347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.496969 (E_RNA) where: Base-Base interactions energy: -212.566 where: short stacking energy: -77.261 Base-Backbone interact. energy: -0.753 local terms energy: -88.177926 where: bonds (distance) C4'-P energy: -22.121 bonds (distance) P-C4' energy: -19.877 flat angles C4'-P-C4' energy: -15.194 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -17.361 Dist. restrs. and SS energy: 18.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -562.903310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.903310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.168284 (E_RNA) where: Base-Base interactions energy: -402.418 where: short stacking energy: -154.363 Base-Backbone interact. energy: -0.291 local terms energy: -162.375977 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -27.532 flat angles C4'-P-C4' energy: -32.051 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -51.315 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.917 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -559.941023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.941023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220990 (E_RNA) where: Base-Base interactions energy: -402.062 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.044 local terms energy: -158.114511 where: bonds (distance) C4'-P energy: -24.188 bonds (distance) P-C4' energy: -31.704 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -23.554 tors. eta vs tors. theta energy: -50.087 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: 3 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -521.362687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.362687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.101094 (E_RNA) where: Base-Base interactions energy: -374.197 where: short stacking energy: -132.613 Base-Backbone interact. energy: 0.727 local terms energy: -148.630303 where: bonds (distance) C4'-P energy: -23.967 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -42.593 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: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -501.805412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.805412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.011634 (E_RNA) where: Base-Base interactions energy: -363.487 where: short stacking energy: -127.687 Base-Backbone interact. energy: 1.129 local terms energy: -141.653988 where: bonds (distance) C4'-P energy: -21.896 bonds (distance) P-C4' energy: -27.367 flat angles C4'-P-C4' energy: -33.157 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -34.480 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: 5, replica: 7 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -504.762552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.762552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.056868 (E_RNA) where: Base-Base interactions energy: -365.133 where: short stacking energy: -135.043 Base-Backbone interact. energy: 1.981 local terms energy: -141.905237 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -24.409 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -42.551 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -478.976425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.976425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.828207 (E_RNA) where: Base-Base interactions energy: -356.689 where: short stacking energy: -132.461 Base-Backbone interact. energy: 1.876 local terms energy: -125.218585 where: bonds (distance) C4'-P energy: -27.352 bonds (distance) P-C4' energy: -18.845 flat angles C4'-P-C4' energy: -20.729 flat angles P-C4'-P energy: -20.576 tors. eta vs tors. theta energy: -37.717 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -407.264989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.264989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.573839 (E_RNA) where: Base-Base interactions energy: -313.114 where: short stacking energy: -97.946 Base-Backbone interact. energy: -0.647 local terms energy: -111.812934 where: bonds (distance) C4'-P energy: -23.053 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -10.890 tors. eta vs tors. theta energy: -27.209 Dist. restrs. and SS energy: 18.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -406.956715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.956715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.632392 (E_RNA) where: Base-Base interactions energy: -298.488 where: short stacking energy: -100.103 Base-Backbone interact. energy: -0.443 local terms energy: -112.701406 where: bonds (distance) C4'-P energy: -16.970 bonds (distance) P-C4' energy: -25.723 flat angles C4'-P-C4' energy: -24.249 flat angles P-C4'-P energy: -15.896 tors. eta vs tors. theta energy: -29.863 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -452.242539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.242539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.875507 (E_RNA) where: Base-Base interactions energy: -324.926 where: short stacking energy: -121.170 Base-Backbone interact. energy: 2.673 local terms energy: -132.622190 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -29.026 flat angles P-C4'-P energy: -18.489 tors. eta vs tors. theta energy: -36.669 Dist. restrs. and SS energy: 2.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -322.291565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.291565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.726025 (E_RNA) where: Base-Base interactions energy: -218.943 where: short stacking energy: -88.926 Base-Backbone interact. energy: -0.023 local terms energy: -118.759659 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -27.230 flat angles P-C4'-P energy: -13.195 tors. eta vs tors. theta energy: -25.494 Dist. restrs. and SS energy: 15.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -557.934348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.934348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.028761 (E_RNA) where: Base-Base interactions energy: -394.288 where: short stacking energy: -152.007 Base-Backbone interact. energy: -0.002 local terms energy: -165.522506 where: bonds (distance) C4'-P energy: -24.525 bonds (distance) P-C4' energy: -32.893 flat angles C4'-P-C4' energy: -30.294 flat angles P-C4'-P energy: -27.659 tors. eta vs tors. theta energy: -50.152 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.784 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -564.399377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.399377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.556912 (E_RNA) where: Base-Base interactions energy: -405.412 where: short stacking energy: -158.340 Base-Backbone interact. energy: -0.005 local terms energy: -159.140216 where: bonds (distance) C4'-P energy: -25.432 bonds (distance) P-C4' energy: -26.111 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -51.983 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: 3 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -513.598481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.598481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.007523 (E_RNA) where: Base-Base interactions energy: -369.075 where: short stacking energy: -140.054 Base-Backbone interact. energy: -0.356 local terms energy: -145.577154 where: bonds (distance) C4'-P energy: -29.891 bonds (distance) P-C4' energy: -22.512 flat angles C4'-P-C4' energy: -28.567 flat angles P-C4'-P energy: -22.533 tors. eta vs tors. theta energy: -42.074 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -503.292991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.292991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.889530 (E_RNA) where: Base-Base interactions energy: -363.320 where: short stacking energy: -131.211 Base-Backbone interact. energy: -0.662 local terms energy: -141.906900 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -27.447 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -38.621 Dist. restrs. and SS energy: 2.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -498.781233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.781233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.824744 (E_RNA) where: Base-Base interactions energy: -358.731 where: short stacking energy: -127.745 Base-Backbone interact. energy: -0.602 local terms energy: -142.492393 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -30.656 flat angles P-C4'-P energy: -20.320 tors. eta vs tors. theta energy: -39.236 Dist. restrs. and SS energy: 3.044 (S_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: 77 Temperature: 1.150000 Total energy: -484.149339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.149339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.452175 (E_RNA) where: Base-Base interactions energy: -360.109 where: short stacking energy: -135.310 Base-Backbone interact. energy: -0.256 local terms energy: -127.087314 where: bonds (distance) C4'-P energy: -16.973 bonds (distance) P-C4' energy: -23.707 flat angles C4'-P-C4' energy: -28.286 flat angles P-C4'-P energy: -21.604 tors. eta vs tors. theta energy: -36.517 Dist. restrs. and SS energy: 3.303 (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: 77 Temperature: 1.200000 Total energy: -397.559157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.559157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.848006 (E_RNA) where: Base-Base interactions energy: -299.184 where: short stacking energy: -108.915 Base-Backbone interact. energy: 0.007 local terms energy: -116.670700 where: bonds (distance) C4'-P energy: -27.980 bonds (distance) P-C4' energy: -20.501 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -16.338 tors. eta vs tors. theta energy: -30.597 Dist. restrs. and SS energy: 18.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -460.415031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.415031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.637784 (E_RNA) where: Base-Base interactions energy: -331.600 where: short stacking energy: -121.048 Base-Backbone interact. energy: 1.729 local terms energy: -132.766258 where: bonds (distance) C4'-P energy: -25.122 bonds (distance) P-C4' energy: -15.937 flat angles C4'-P-C4' energy: -31.719 flat angles P-C4'-P energy: -22.660 tors. eta vs tors. theta energy: -37.329 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -405.195283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.195283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.003661 (E_RNA) where: Base-Base interactions energy: -295.380 where: short stacking energy: -96.576 Base-Backbone interact. energy: -0.049 local terms energy: -112.574056 where: bonds (distance) C4'-P energy: -15.845 bonds (distance) P-C4' energy: -25.322 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -12.564 tors. eta vs tors. theta energy: -31.530 Dist. restrs. and SS energy: 2.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -314.063949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.063949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.859033 (E_RNA) where: Base-Base interactions energy: -217.137 where: short stacking energy: -81.680 Base-Backbone interact. energy: -1.114 local terms energy: -104.838534 where: bonds (distance) C4'-P energy: -25.292 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -20.352 flat angles P-C4'-P energy: -15.327 tors. eta vs tors. theta energy: -18.576 Dist. restrs. and SS energy: 8.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -576.197200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.197200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.358679 (E_RNA) where: Base-Base interactions energy: -411.756 where: short stacking energy: -162.544 Base-Backbone interact. energy: -0.012 local terms energy: -165.759970 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -30.302 flat angles C4'-P-C4' energy: -33.691 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.169 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -573.694842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.694842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.108700 (E_RNA) where: Base-Base interactions energy: -406.593 where: short stacking energy: -154.403 Base-Backbone interact. energy: -0.123 local terms energy: -167.392646 where: bonds (distance) C4'-P energy: -31.500 bonds (distance) P-C4' energy: -27.683 flat angles C4'-P-C4' energy: -34.652 flat angles P-C4'-P energy: -24.263 tors. eta vs tors. theta energy: -49.295 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: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -511.548937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.548937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.974289 (E_RNA) where: Base-Base interactions energy: -360.192 where: short stacking energy: -134.995 Base-Backbone interact. energy: -0.857 local terms energy: -150.925540 where: bonds (distance) C4'-P energy: -21.847 bonds (distance) P-C4' energy: -30.355 flat angles C4'-P-C4' energy: -33.539 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -41.850 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -513.678560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.678560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.704882 (E_RNA) where: Base-Base interactions energy: -371.283 where: short stacking energy: -131.745 Base-Backbone interact. energy: -0.878 local terms energy: -144.544501 where: bonds (distance) C4'-P energy: -28.255 bonds (distance) P-C4' energy: -31.612 flat angles C4'-P-C4' energy: -29.021 flat angles P-C4'-P energy: -17.179 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 3.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -495.376054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.376054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.561921 (E_RNA) where: Base-Base interactions energy: -359.455 where: short stacking energy: -123.419 Base-Backbone interact. energy: 0.687 local terms energy: -141.794665 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -26.988 flat angles C4'-P-C4' energy: -26.682 flat angles P-C4'-P energy: -24.762 tors. eta vs tors. theta energy: -38.226 Dist. restrs. and SS energy: 5.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -478.980346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.980346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.787736 (E_RNA) where: Base-Base interactions energy: -344.461 where: short stacking energy: -128.377 Base-Backbone interact. energy: -0.389 local terms energy: -137.937278 where: bonds (distance) C4'-P energy: -27.471 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -32.414 flat angles P-C4'-P energy: -15.182 tors. eta vs tors. theta energy: -36.282 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -448.754423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.754423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.648909 (E_RNA) where: Base-Base interactions energy: -340.394 where: short stacking energy: -116.740 Base-Backbone interact. energy: -0.446 local terms energy: -111.808537 where: bonds (distance) C4'-P energy: -25.577 bonds (distance) P-C4' energy: -20.629 flat angles C4'-P-C4' energy: -23.526 flat angles P-C4'-P energy: -3.954 tors. eta vs tors. theta energy: -38.122 Dist. restrs. and SS energy: 3.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -388.015053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.015053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.160960 (E_RNA) where: Base-Base interactions energy: -283.578 where: short stacking energy: -108.054 Base-Backbone interact. energy: 1.320 local terms energy: -128.903655 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -14.455 tors. eta vs tors. theta energy: -29.221 Dist. restrs. and SS energy: 23.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -396.479250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.479250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.299566 (E_RNA) where: Base-Base interactions energy: -285.936 where: short stacking energy: -100.873 Base-Backbone interact. energy: -0.132 local terms energy: -117.232072 where: bonds (distance) C4'-P energy: -16.569 bonds (distance) P-C4' energy: -28.847 flat angles C4'-P-C4' energy: -27.024 flat angles P-C4'-P energy: -15.008 tors. eta vs tors. theta energy: -29.784 Dist. restrs. and SS energy: 6.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -324.306029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.306029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.798776 (E_RNA) where: Base-Base interactions energy: -230.627 where: short stacking energy: -93.693 Base-Backbone interact. energy: -0.617 local terms energy: -112.555631 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -29.452 flat angles C4'-P-C4' energy: -23.731 flat angles P-C4'-P energy: -13.800 tors. eta vs tors. theta energy: -24.344 Dist. restrs. and SS energy: 19.493 (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: 1 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -571.868485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.868485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.278622 (E_RNA) where: Base-Base interactions energy: -406.716 where: short stacking energy: -153.354 Base-Backbone interact. energy: 0.347 local terms energy: -166.279961 where: bonds (distance) C4'-P energy: -25.278 bonds (distance) P-C4' energy: -32.113 flat angles C4'-P-C4' energy: -35.001 flat angles P-C4'-P energy: -24.109 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -562.637904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.637904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.858069 (E_RNA) where: Base-Base interactions energy: -406.415 where: short stacking energy: -156.649 Base-Backbone interact. energy: -0.001 local terms energy: -156.442511 where: bonds (distance) C4'-P energy: -25.655 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -29.636 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -48.759 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: 79 Temperature: 1.000000 Total energy: -516.044484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.044484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.622044 (E_RNA) where: Base-Base interactions energy: -369.540 where: short stacking energy: -131.958 Base-Backbone interact. energy: -1.885 local terms energy: -146.196556 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -32.093 flat angles C4'-P-C4' energy: -27.906 flat angles P-C4'-P energy: -21.219 tors. eta vs tors. theta energy: -40.881 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -513.927397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.927397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.200740 (E_RNA) where: Base-Base interactions energy: -370.867 where: short stacking energy: -138.117 Base-Backbone interact. energy: 2.295 local terms energy: -145.628300 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -28.890 flat angles C4'-P-C4' energy: -26.562 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -40.324 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: 3 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -493.318552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.318552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.734855 (E_RNA) where: Base-Base interactions energy: -359.422 where: short stacking energy: -129.040 Base-Backbone interact. energy: -1.133 local terms energy: -136.179491 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -19.011 flat angles C4'-P-C4' energy: -31.939 flat angles P-C4'-P energy: -24.091 tors. eta vs tors. theta energy: -36.645 Dist. restrs. and SS energy: 3.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -453.031695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.031695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.409942 (E_RNA) where: Base-Base interactions energy: -331.320 where: short stacking energy: -111.268 Base-Backbone interact. energy: -0.695 local terms energy: -125.394753 where: bonds (distance) C4'-P energy: -21.588 bonds (distance) P-C4' energy: -27.508 flat angles C4'-P-C4' energy: -20.662 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -35.615 Dist. restrs. and SS energy: 4.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -485.382701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.382701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.920534 (E_RNA) where: Base-Base interactions energy: -362.500 where: short stacking energy: -131.291 Base-Backbone interact. energy: 3.470 local terms energy: -127.890862 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -15.210 tors. eta vs tors. theta energy: -39.267 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -404.433941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.433941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.484251 (E_RNA) where: Base-Base interactions energy: -300.038 where: short stacking energy: -106.844 Base-Backbone interact. energy: -0.151 local terms energy: -109.497585 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -13.957 flat angles C4'-P-C4' energy: -22.723 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -26.788 Dist. restrs. and SS energy: 5.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.202 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -371.929792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.929792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.148309 (E_RNA) where: Base-Base interactions energy: -265.269 where: short stacking energy: -104.090 Base-Backbone interact. energy: -0.474 local terms energy: -122.405950 where: bonds (distance) C4'-P energy: -20.539 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -25.041 flat angles P-C4'-P energy: -15.880 tors. eta vs tors. theta energy: -35.378 Dist. restrs. and SS energy: 16.219 (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: 9 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -322.559059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.559059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.127716 (E_RNA) where: Base-Base interactions energy: -243.542 where: short stacking energy: -88.860 Base-Backbone interact. energy: -1.229 local terms energy: -95.356775 where: bonds (distance) C4'-P energy: -17.443 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -9.714 tors. eta vs tors. theta energy: -17.531 Dist. restrs. and SS energy: 17.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -577.527887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.527887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.759427 (E_RNA) where: Base-Base interactions energy: -412.365 where: short stacking energy: -159.455 Base-Backbone interact. energy: -0.456 local terms energy: -164.938940 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -32.144 flat angles C4'-P-C4' energy: -25.701 flat angles P-C4'-P energy: -25.678 tors. eta vs tors. theta energy: -51.645 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: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -561.869162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.869162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.116110 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -151.457 Base-Backbone interact. energy: -0.006 local terms energy: -168.259770 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -33.377 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.402 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -518.411672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.411672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.136274 (E_RNA) where: Base-Base interactions energy: -376.203 where: short stacking energy: -132.352 Base-Backbone interact. energy: -1.346 local terms energy: -141.587056 where: bonds (distance) C4'-P energy: -28.646 bonds (distance) P-C4' energy: -21.004 flat angles C4'-P-C4' energy: -29.259 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -39.808 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -519.735533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.735533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.565978 (E_RNA) where: Base-Base interactions energy: -371.811 where: short stacking energy: -136.632 Base-Backbone interact. energy: -1.414 local terms energy: -148.340336 where: bonds (distance) C4'-P energy: -27.174 bonds (distance) P-C4' energy: -27.745 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -40.030 Dist. restrs. and SS energy: 1.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -476.148587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.148587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.266966 (E_RNA) where: Base-Base interactions energy: -337.152 where: short stacking energy: -121.555 Base-Backbone interact. energy: -0.189 local terms energy: -141.926370 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -18.677 tors. eta vs tors. theta energy: -35.605 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -477.663587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.663587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.879716 (E_RNA) where: Base-Base interactions energy: -350.915 where: short stacking energy: -128.160 Base-Backbone interact. energy: -0.175 local terms energy: -130.789414 where: bonds (distance) C4'-P energy: -27.419 bonds (distance) P-C4' energy: -25.659 flat angles C4'-P-C4' energy: -29.142 flat angles P-C4'-P energy: -13.208 tors. eta vs tors. theta energy: -35.362 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -479.590081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.590081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.159043 (E_RNA) where: Base-Base interactions energy: -357.290 where: short stacking energy: -131.881 Base-Backbone interact. energy: -0.415 local terms energy: -124.454481 where: bonds (distance) C4'-P energy: -26.102 bonds (distance) P-C4' energy: -19.525 flat angles C4'-P-C4' energy: -28.230 flat angles P-C4'-P energy: -14.791 tors. eta vs tors. theta energy: -35.806 Dist. restrs. and SS energy: 2.569 (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: 10 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -402.880326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.880326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.833312 (E_RNA) where: Base-Base interactions energy: -291.432 where: short stacking energy: -100.579 Base-Backbone interact. energy: 0.954 local terms energy: -119.872632 where: bonds (distance) C4'-P energy: -26.543 bonds (distance) P-C4' energy: -18.683 flat angles C4'-P-C4' energy: -25.171 flat angles P-C4'-P energy: -19.658 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 6.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.517 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -381.689049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.689049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.652943 (E_RNA) where: Base-Base interactions energy: -276.631 where: short stacking energy: -105.075 Base-Backbone interact. energy: -1.237 local terms energy: -118.863322 where: bonds (distance) C4'-P energy: -16.323 bonds (distance) P-C4' energy: -25.852 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -28.219 Dist. restrs. and SS energy: 14.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.078 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -317.178170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.178170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.325074 (E_RNA) where: Base-Base interactions energy: -226.788 where: short stacking energy: -90.631 Base-Backbone interact. energy: -0.457 local terms energy: -106.080305 where: bonds (distance) C4'-P energy: -24.750 bonds (distance) P-C4' energy: -17.001 flat angles C4'-P-C4' energy: -25.154 flat angles P-C4'-P energy: -10.644 tors. eta vs tors. theta energy: -28.531 Dist. restrs. and SS energy: 16.147 (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: 81 Temperature: 0.900000 Total energy: -573.431633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.431633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.857758 (E_RNA) where: Base-Base interactions energy: -405.825 where: short stacking energy: -161.126 Base-Backbone interact. energy: -0.001 local terms energy: -168.031320 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -31.411 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -50.146 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: 2, replica: 1 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -558.750993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.750993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.860681 (E_RNA) where: Base-Base interactions energy: -398.688 where: short stacking energy: -150.955 Base-Backbone interact. energy: 0.824 local terms energy: -162.077536 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -30.672 flat angles C4'-P-C4' energy: -34.565 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -51.618 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.081 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -507.858463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.858463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.400444 (E_RNA) where: Base-Base interactions energy: -370.228 where: short stacking energy: -132.799 Base-Backbone interact. energy: -0.141 local terms energy: -138.031211 where: bonds (distance) C4'-P energy: -25.777 bonds (distance) P-C4' energy: -26.567 flat angles C4'-P-C4' energy: -27.924 flat angles P-C4'-P energy: -17.228 tors. eta vs tors. theta energy: -40.536 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: 4, replica: 7 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -514.856264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.856264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.232886 (E_RNA) where: Base-Base interactions energy: -373.644 where: short stacking energy: -141.821 Base-Backbone interact. energy: -0.133 local terms energy: -141.455981 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -18.281 flat angles C4'-P-C4' energy: -35.055 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -41.013 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: 2 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -463.912260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.912260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.752517 (E_RNA) where: Base-Base interactions energy: -342.777 where: short stacking energy: -122.477 Base-Backbone interact. energy: 1.046 local terms energy: -126.021278 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -21.150 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -38.822 Dist. restrs. and SS energy: 3.840 (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: 6 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -485.130593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.130593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.760352 (E_RNA) where: Base-Base interactions energy: -345.431 where: short stacking energy: -127.054 Base-Backbone interact. energy: -0.929 local terms energy: -141.400740 where: bonds (distance) C4'-P energy: -24.972 bonds (distance) P-C4' energy: -30.582 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -20.072 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 2.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -484.884458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.884458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.569997 (E_RNA) where: Base-Base interactions energy: -350.771 where: short stacking energy: -128.294 Base-Backbone interact. energy: 0.197 local terms energy: -137.995791 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -22.289 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -38.673 Dist. restrs. and SS energy: 3.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -373.914200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.914200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.679432 (E_RNA) where: Base-Base interactions energy: -269.761 where: short stacking energy: -97.045 Base-Backbone interact. energy: -0.046 local terms energy: -114.872342 where: bonds (distance) C4'-P energy: -23.309 bonds (distance) P-C4' energy: -24.596 flat angles C4'-P-C4' energy: -20.408 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -28.490 Dist. restrs. and SS energy: 10.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -384.456295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.456295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.200548 (E_RNA) where: Base-Base interactions energy: -278.415 where: short stacking energy: -99.829 Base-Backbone interact. energy: -0.416 local terms energy: -123.369148 where: bonds (distance) C4'-P energy: -27.829 bonds (distance) P-C4' energy: -18.358 flat angles C4'-P-C4' energy: -20.425 flat angles P-C4'-P energy: -19.488 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 17.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -345.123123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.123123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.317414 (E_RNA) where: Base-Base interactions energy: -249.226 where: short stacking energy: -85.600 Base-Backbone interact. energy: -1.068 local terms energy: -108.136882 where: bonds (distance) C4'-P energy: -21.950 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -17.672 flat angles P-C4'-P energy: -14.238 tors. eta vs tors. theta energy: -25.769 Dist. restrs. and SS energy: 13.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.114 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -565.794302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.794302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.296601 (E_RNA) where: Base-Base interactions energy: -405.675 where: short stacking energy: -154.087 Base-Backbone interact. energy: -0.127 local terms energy: -160.816796 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -25.475 flat angles C4'-P-C4' energy: -33.234 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -52.597 Dist. restrs. and SS energy: 0.502 (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: 4 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -570.223603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.223603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.654273 (E_RNA) where: Base-Base interactions energy: -406.724 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.569 local terms energy: -163.361378 where: bonds (distance) C4'-P energy: -27.796 bonds (distance) P-C4' energy: -27.338 flat angles C4'-P-C4' energy: -35.166 flat angles P-C4'-P energy: -24.715 tors. eta vs tors. theta energy: -48.346 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -518.349813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.349813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.733251 (E_RNA) where: Base-Base interactions energy: -374.023 where: short stacking energy: -135.671 Base-Backbone interact. energy: -0.145 local terms energy: -148.565104 where: bonds (distance) C4'-P energy: -27.390 bonds (distance) P-C4' energy: -23.660 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -26.501 tors. eta vs tors. theta energy: -40.553 Dist. restrs. and SS energy: 4.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -499.646797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.646797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.702197 (E_RNA) where: Base-Base interactions energy: -353.593 where: short stacking energy: -135.665 Base-Backbone interact. energy: -1.010 local terms energy: -146.098558 where: bonds (distance) C4'-P energy: -26.668 bonds (distance) P-C4' energy: -24.847 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -22.108 tors. eta vs tors. theta energy: -42.580 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: 6 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -480.700694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.700694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.970421 (E_RNA) where: Base-Base interactions energy: -349.810 where: short stacking energy: -126.554 Base-Backbone interact. energy: 0.530 local terms energy: -133.689539 where: bonds (distance) C4'-P energy: -19.559 bonds (distance) P-C4' energy: -24.107 flat angles C4'-P-C4' energy: -29.027 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -38.635 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -460.388554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.388554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.678896 (E_RNA) where: Base-Base interactions energy: -336.794 where: short stacking energy: -119.781 Base-Backbone interact. energy: 0.272 local terms energy: -127.156534 where: bonds (distance) C4'-P energy: -23.408 bonds (distance) P-C4' energy: -16.844 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -19.818 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 3.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -478.060659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.060659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.557418 (E_RNA) where: Base-Base interactions energy: -349.318 where: short stacking energy: -129.527 Base-Backbone interact. energy: 3.024 local terms energy: -134.263951 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -22.901 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -22.637 tors. eta vs tors. theta energy: -38.376 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -373.328295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.328295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.382368 (E_RNA) where: Base-Base interactions energy: -273.060 where: short stacking energy: -95.839 Base-Backbone interact. energy: -0.597 local terms energy: -113.725506 where: bonds (distance) C4'-P energy: -29.298 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -20.167 flat angles P-C4'-P energy: -10.595 tors. eta vs tors. theta energy: -27.046 Dist. restrs. and SS energy: 14.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -354.159430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.159430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.692636 (E_RNA) where: Base-Base interactions energy: -255.714 where: short stacking energy: -93.942 Base-Backbone interact. energy: -0.451 local terms energy: -119.242460 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -27.098 flat angles C4'-P-C4' energy: -25.316 flat angles P-C4'-P energy: -11.162 tors. eta vs tors. theta energy: -29.014 Dist. restrs. and SS energy: 20.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.716 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -378.777272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.777272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.161612 (E_RNA) where: Base-Base interactions energy: -279.546 where: short stacking energy: -106.608 Base-Backbone interact. energy: -0.122 local terms energy: -106.494146 where: bonds (distance) C4'-P energy: -9.353 bonds (distance) P-C4' energy: -25.874 flat angles C4'-P-C4' energy: -22.283 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -31.544 Dist. restrs. and SS energy: 7.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -566.921206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.921206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.371855 (E_RNA) where: Base-Base interactions energy: -410.383 where: short stacking energy: -159.374 Base-Backbone interact. energy: -0.151 local terms energy: -158.148667 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -24.108 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.310 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -567.330109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.330109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.596965 (E_RNA) where: Base-Base interactions energy: -400.928 where: short stacking energy: -162.869 Base-Backbone interact. energy: -0.002 local terms energy: -166.667153 where: bonds (distance) C4'-P energy: -25.838 bonds (distance) P-C4' energy: -30.992 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -51.565 Dist. restrs. and SS energy: 0.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -512.082555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.082555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.370837 (E_RNA) where: Base-Base interactions energy: -362.775 where: short stacking energy: -131.228 Base-Backbone interact. energy: -0.828 local terms energy: -148.767055 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -40.738 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -499.735252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.735252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.177724 (E_RNA) where: Base-Base interactions energy: -357.062 where: short stacking energy: -128.352 Base-Backbone interact. energy: 0.269 local terms energy: -143.384603 where: bonds (distance) C4'-P energy: -29.152 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -29.159 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -36.698 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: 5, replica: 5 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -505.294679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.294679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.164950 (E_RNA) where: Base-Base interactions energy: -354.145 where: short stacking energy: -128.152 Base-Backbone interact. energy: 0.447 local terms energy: -152.466347 where: bonds (distance) C4'-P energy: -33.136 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -20.649 tors. eta vs tors. theta energy: -41.568 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -485.947271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.947271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.020796 (E_RNA) where: Base-Base interactions energy: -358.376 where: short stacking energy: -126.723 Base-Backbone interact. energy: 0.007 local terms energy: -128.651188 where: bonds (distance) C4'-P energy: -17.475 bonds (distance) P-C4' energy: -27.285 flat angles C4'-P-C4' energy: -27.589 flat angles P-C4'-P energy: -20.684 tors. eta vs tors. theta energy: -35.617 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: 7, replica: 2 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -462.759441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.759441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.646359 (E_RNA) where: Base-Base interactions energy: -339.510 where: short stacking energy: -116.481 Base-Backbone interact. energy: 0.897 local terms energy: -126.033025 where: bonds (distance) C4'-P energy: -21.718 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -18.876 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 1.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -361.824705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.824705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.133670 (E_RNA) where: Base-Base interactions energy: -264.416 where: short stacking energy: -86.314 Base-Backbone interact. energy: 2.565 local terms energy: -112.282874 where: bonds (distance) C4'-P energy: -22.564 bonds (distance) P-C4' energy: -27.480 flat angles C4'-P-C4' energy: -25.785 flat angles P-C4'-P energy: -9.468 tors. eta vs tors. theta energy: -26.985 Dist. restrs. and SS energy: 12.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -367.124340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.124340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.094119 (E_RNA) where: Base-Base interactions energy: -277.406 where: short stacking energy: -92.394 Base-Backbone interact. energy: -0.334 local terms energy: -97.389621 where: bonds (distance) C4'-P energy: -22.891 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -15.932 flat angles P-C4'-P energy: -9.136 tors. eta vs tors. theta energy: -26.193 Dist. restrs. and SS energy: 7.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.035 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -391.884701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.884701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.506531 (E_RNA) where: Base-Base interactions energy: -281.202 where: short stacking energy: -94.663 Base-Backbone interact. energy: -1.223 local terms energy: -118.081146 where: bonds (distance) C4'-P energy: -23.001 bonds (distance) P-C4' energy: -25.362 flat angles C4'-P-C4' energy: -21.697 flat angles P-C4'-P energy: -15.504 tors. eta vs tors. theta energy: -32.517 Dist. restrs. and SS energy: 8.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -571.887739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.887739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.227711 (E_RNA) where: Base-Base interactions energy: -404.880 where: short stacking energy: -157.169 Base-Backbone interact. energy: -0.001 local terms energy: -167.347159 where: bonds (distance) C4'-P energy: -28.533 bonds (distance) P-C4' energy: -27.060 flat angles C4'-P-C4' energy: -35.000 flat angles P-C4'-P energy: -26.817 tors. eta vs tors. theta energy: -49.937 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -560.417903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.417903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.922056 (E_RNA) where: Base-Base interactions energy: -399.700 where: short stacking energy: -155.068 Base-Backbone interact. energy: -0.123 local terms energy: -161.530567 where: bonds (distance) C4'-P energy: -24.282 bonds (distance) P-C4' energy: -31.466 flat angles C4'-P-C4' energy: -33.712 flat angles P-C4'-P energy: -19.901 tors. eta vs tors. theta energy: -52.169 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -502.394846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.394846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.296606 (E_RNA) where: Base-Base interactions energy: -369.857 where: short stacking energy: -133.163 Base-Backbone interact. energy: 0.510 local terms energy: -136.950166 where: bonds (distance) C4'-P energy: -23.718 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -30.597 flat angles P-C4'-P energy: -20.234 tors. eta vs tors. theta energy: -32.819 Dist. restrs. and SS energy: 3.902 (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: 84 Temperature: 1.050000 Total energy: -507.807594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.807594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.020101 (E_RNA) where: Base-Base interactions energy: -364.959 where: short stacking energy: -133.285 Base-Backbone interact. energy: -0.228 local terms energy: -145.833667 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -28.830 flat angles C4'-P-C4' energy: -31.216 flat angles P-C4'-P energy: -20.779 tors. eta vs tors. theta energy: -36.209 Dist. restrs. and SS energy: 3.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -502.509007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.509007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.292853 (E_RNA) where: Base-Base interactions energy: -365.047 where: short stacking energy: -131.356 Base-Backbone interact. energy: -0.886 local terms energy: -138.360615 where: bonds (distance) C4'-P energy: -19.449 bonds (distance) P-C4' energy: -26.522 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -19.027 tors. eta vs tors. theta energy: -39.258 Dist. restrs. and SS energy: 1.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -499.451375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.451375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.862232 (E_RNA) where: Base-Base interactions energy: -368.399 where: short stacking energy: -132.378 Base-Backbone interact. energy: 0.128 local terms energy: -133.591431 where: bonds (distance) C4'-P energy: -21.441 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -24.709 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -38.060 Dist. restrs. and SS energy: 2.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -465.162938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.162938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.117667 (E_RNA) where: Base-Base interactions energy: -333.655 where: short stacking energy: -115.692 Base-Backbone interact. energy: -0.769 local terms energy: -133.693159 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -26.869 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -34.352 Dist. restrs. and SS energy: 2.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -377.268752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.268752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.380639 (E_RNA) where: Base-Base interactions energy: -266.536 where: short stacking energy: -92.340 Base-Backbone interact. energy: -0.431 local terms energy: -118.413121 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -24.137 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: -24.496 Dist. restrs. and SS energy: 8.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -397.962564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.962564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.816244 (E_RNA) where: Base-Base interactions energy: -280.354 where: short stacking energy: -104.167 Base-Backbone interact. energy: 1.211 local terms energy: -127.673226 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -24.701 flat angles C4'-P-C4' energy: -20.584 flat angles P-C4'-P energy: -25.122 tors. eta vs tors. theta energy: -33.254 Dist. restrs. and SS energy: 8.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -359.960646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.960646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.366795 (E_RNA) where: Base-Base interactions energy: -268.903 where: short stacking energy: -103.648 Base-Backbone interact. energy: 2.376 local terms energy: -105.840163 where: bonds (distance) C4'-P energy: -22.698 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -18.365 flat angles P-C4'-P energy: -13.979 tors. eta vs tors. theta energy: -28.533 Dist. restrs. and SS energy: 12.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -573.012694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.012694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.061527 (E_RNA) where: Base-Base interactions energy: -404.954 where: short stacking energy: -152.765 Base-Backbone interact. energy: -0.003 local terms energy: -168.104843 where: bonds (distance) C4'-P energy: -24.980 bonds (distance) P-C4' energy: -32.220 flat angles C4'-P-C4' energy: -33.706 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -51.124 Dist. restrs. and SS energy: 0.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -563.925699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.925699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.632277 (E_RNA) where: Base-Base interactions energy: -407.488 where: short stacking energy: -159.783 Base-Backbone interact. energy: -0.576 local terms energy: -156.568512 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -51.588 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: 3, replica: 6 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -508.453523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.453523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.286881 (E_RNA) where: Base-Base interactions energy: -367.081 where: short stacking energy: -137.958 Base-Backbone interact. energy: -0.143 local terms energy: -147.063074 where: bonds (distance) C4'-P energy: -26.711 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -33.848 flat angles P-C4'-P energy: -21.576 tors. eta vs tors. theta energy: -39.534 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -505.394173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.394173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.998847 (E_RNA) where: Base-Base interactions energy: -359.077 where: short stacking energy: -129.700 Base-Backbone interact. energy: 0.533 local terms energy: -148.455546 where: bonds (distance) C4'-P energy: -22.209 bonds (distance) P-C4' energy: -32.137 flat angles C4'-P-C4' energy: -33.279 flat angles P-C4'-P energy: -21.228 tors. eta vs tors. theta energy: -39.602 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: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -509.264689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.264689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.496438 (E_RNA) where: Base-Base interactions energy: -373.031 where: short stacking energy: -141.598 Base-Backbone interact. energy: 0.425 local terms energy: -137.889732 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -26.145 flat angles C4'-P-C4' energy: -29.150 flat angles P-C4'-P energy: -19.515 tors. eta vs tors. theta energy: -36.631 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: 6, replica: 2 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -478.459919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.459919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.112422 (E_RNA) where: Base-Base interactions energy: -352.638 where: short stacking energy: -129.143 Base-Backbone interact. energy: 0.435 local terms energy: -128.909562 where: bonds (distance) C4'-P energy: -21.052 bonds (distance) P-C4' energy: -24.695 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -42.580 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: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -479.438451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.438451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.691430 (E_RNA) where: Base-Base interactions energy: -362.624 where: short stacking energy: -129.938 Base-Backbone interact. energy: -0.133 local terms energy: -118.934569 where: bonds (distance) C4'-P energy: -13.582 bonds (distance) P-C4' energy: -26.046 flat angles C4'-P-C4' energy: -23.457 flat angles P-C4'-P energy: -18.687 tors. eta vs tors. theta energy: -37.161 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: 8, replica: 10 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -453.444390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.444390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.517887 (E_RNA) where: Base-Base interactions energy: -342.949 where: short stacking energy: -120.031 Base-Backbone interact. energy: 2.979 local terms energy: -124.547488 where: bonds (distance) C4'-P energy: -21.134 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -23.539 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -33.253 Dist. restrs. and SS energy: 11.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -341.098729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.098729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.421389 (E_RNA) where: Base-Base interactions energy: -249.671 where: short stacking energy: -91.860 Base-Backbone interact. energy: -0.821 local terms energy: -103.929430 where: bonds (distance) C4'-P energy: -18.956 bonds (distance) P-C4' energy: -25.333 flat angles C4'-P-C4' energy: -24.290 flat angles P-C4'-P energy: -7.732 tors. eta vs tors. theta energy: -27.618 Dist. restrs. and SS energy: 13.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -354.106475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.106475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.503907 (E_RNA) where: Base-Base interactions energy: -252.463 where: short stacking energy: -96.156 Base-Backbone interact. energy: 3.296 local terms energy: -118.337476 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -26.649 flat angles P-C4'-P energy: -15.515 tors. eta vs tors. theta energy: -24.200 Dist. restrs. and SS energy: 13.397 (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: 4 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -565.781073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.781073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.893442 (E_RNA) where: Base-Base interactions energy: -397.669 where: short stacking energy: -153.967 Base-Backbone interact. energy: -0.003 local terms energy: -168.221195 where: bonds (distance) C4'-P energy: -27.731 bonds (distance) P-C4' energy: -31.787 flat angles C4'-P-C4' energy: -32.608 flat angles P-C4'-P energy: -24.295 tors. eta vs tors. theta energy: -51.800 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -562.946258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.946258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.842627 (E_RNA) where: Base-Base interactions energy: -394.827 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.579 local terms energy: -168.697456 where: bonds (distance) C4'-P energy: -29.895 bonds (distance) P-C4' energy: -27.310 flat angles C4'-P-C4' energy: -34.734 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -49.430 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.261 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -510.816668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.816668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.536971 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -131.124 Base-Backbone interact. energy: 0.764 local terms energy: -140.406756 where: bonds (distance) C4'-P energy: -28.503 bonds (distance) P-C4' energy: -22.972 flat angles C4'-P-C4' energy: -29.454 flat angles P-C4'-P energy: -17.993 tors. eta vs tors. theta energy: -41.485 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: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -487.891425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.891425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.156021 (E_RNA) where: Base-Base interactions energy: -351.884 where: short stacking energy: -133.514 Base-Backbone interact. energy: -0.418 local terms energy: -137.854614 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -20.133 tors. eta vs tors. theta energy: -38.916 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: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -503.589547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.589547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.435919 (E_RNA) where: Base-Base interactions energy: -362.132 where: short stacking energy: -126.028 Base-Backbone interact. energy: 1.072 local terms energy: -143.375459 where: bonds (distance) C4'-P energy: -24.513 bonds (distance) P-C4' energy: -26.726 flat angles C4'-P-C4' energy: -32.198 flat angles P-C4'-P energy: -22.536 tors. eta vs tors. theta energy: -37.404 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: 6, replica: 2 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -497.124542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.124542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.865412 (E_RNA) where: Base-Base interactions energy: -353.512 where: short stacking energy: -128.894 Base-Backbone interact. energy: 0.591 local terms energy: -147.944688 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -29.079 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -37.967 Dist. restrs. and SS energy: 3.741 (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: 86 Temperature: 1.200000 Total energy: -445.179904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.179904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.193753 (E_RNA) where: Base-Base interactions energy: -324.244 where: short stacking energy: -106.564 Base-Backbone interact. energy: -0.677 local terms energy: -135.272317 where: bonds (distance) C4'-P energy: -24.925 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -29.926 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -34.164 Dist. restrs. and SS energy: 15.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -482.320971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.320971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.469512 (E_RNA) where: Base-Base interactions energy: -339.484 where: short stacking energy: -120.896 Base-Backbone interact. energy: 1.039 local terms energy: -145.024002 where: bonds (distance) C4'-P energy: -21.939 bonds (distance) P-C4' energy: -29.875 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -39.179 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: 9, replica: 9 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -351.889667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.889667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.859011 (E_RNA) where: Base-Base interactions energy: -246.358 where: short stacking energy: -94.587 Base-Backbone interact. energy: -1.760 local terms energy: -114.741134 where: bonds (distance) C4'-P energy: -23.720 bonds (distance) P-C4' energy: -23.869 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -17.002 tors. eta vs tors. theta energy: -28.550 Dist. restrs. and SS energy: 10.969 (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: 8 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -355.596970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.596970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.900376 (E_RNA) where: Base-Base interactions energy: -262.888 where: short stacking energy: -76.261 Base-Backbone interact. energy: 1.008 local terms energy: -106.020366 where: bonds (distance) C4'-P energy: -22.150 bonds (distance) P-C4' energy: -26.933 flat angles C4'-P-C4' energy: -19.990 flat angles P-C4'-P energy: -17.996 tors. eta vs tors. theta energy: -18.951 Dist. restrs. and SS energy: 12.303 (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: 4 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -573.754440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.754440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.337017 (E_RNA) where: Base-Base interactions energy: -402.111 where: short stacking energy: -158.370 Base-Backbone interact. energy: -0.001 local terms energy: -172.225089 where: bonds (distance) C4'-P energy: -25.593 bonds (distance) P-C4' energy: -33.795 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -50.058 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: 2, replica: 1 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -565.036688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.036688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.370334 (E_RNA) where: Base-Base interactions energy: -395.179 where: short stacking energy: -154.115 Base-Backbone interact. energy: -0.042 local terms energy: -170.617777 where: bonds (distance) C4'-P energy: -25.755 bonds (distance) P-C4' energy: -29.592 flat angles C4'-P-C4' energy: -36.709 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.468 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -519.262143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.262143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.652179 (E_RNA) where: Base-Base interactions energy: -377.824 where: short stacking energy: -133.759 Base-Backbone interact. energy: -2.899 local terms energy: -138.928602 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -23.390 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.685 tors. eta vs tors. theta energy: -37.403 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: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -501.540136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.540136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.382029 (E_RNA) where: Base-Base interactions energy: -357.084 where: short stacking energy: -134.612 Base-Backbone interact. energy: 0.481 local terms energy: -146.779273 where: bonds (distance) C4'-P energy: -27.539 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -37.641 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -507.280803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.280803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.845112 (E_RNA) where: Base-Base interactions energy: -369.148 where: short stacking energy: -134.309 Base-Backbone interact. energy: 1.244 local terms energy: -140.940304 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -22.005 flat angles C4'-P-C4' energy: -30.472 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -39.036 Dist. restrs. and SS energy: 1.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -505.212507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.212507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.410412 (E_RNA) where: Base-Base interactions energy: -365.805 where: short stacking energy: -131.572 Base-Backbone interact. energy: -1.326 local terms energy: -139.279542 where: bonds (distance) C4'-P energy: -21.777 bonds (distance) P-C4' energy: -29.734 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -42.469 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -443.103327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.103327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.280154 (E_RNA) where: Base-Base interactions energy: -342.392 where: short stacking energy: -122.579 Base-Backbone interact. energy: -0.764 local terms energy: -116.123681 where: bonds (distance) C4'-P energy: -19.272 bonds (distance) P-C4' energy: -16.883 flat angles C4'-P-C4' energy: -27.508 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -32.646 Dist. restrs. and SS energy: 16.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -470.202614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.202614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.138305 (E_RNA) where: Base-Base interactions energy: -334.895 where: short stacking energy: -120.955 Base-Backbone interact. energy: -0.883 local terms energy: -136.360557 where: bonds (distance) C4'-P energy: -22.065 bonds (distance) P-C4' energy: -21.520 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -24.278 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 1.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -331.440280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.440280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.648961 (E_RNA) where: Base-Base interactions energy: -257.873 where: short stacking energy: -90.835 Base-Backbone interact. energy: -2.924 local terms energy: -86.851751 where: bonds (distance) C4'-P energy: -17.361 bonds (distance) P-C4' energy: -19.333 flat angles C4'-P-C4' energy: -18.315 flat angles P-C4'-P energy: -7.650 tors. eta vs tors. theta energy: -24.193 Dist. restrs. and SS energy: 16.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -339.748178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.748178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.708490 (E_RNA) where: Base-Base interactions energy: -250.918 where: short stacking energy: -92.974 Base-Backbone interact. energy: -1.692 local terms energy: -103.098689 where: bonds (distance) C4'-P energy: -14.774 bonds (distance) P-C4' energy: -27.210 flat angles C4'-P-C4' energy: -18.414 flat angles P-C4'-P energy: -16.298 tors. eta vs tors. theta energy: -26.404 Dist. restrs. and SS energy: 15.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -574.773286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.773286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.877516 (E_RNA) where: Base-Base interactions energy: -413.685 where: short stacking energy: -160.767 Base-Backbone interact. energy: -0.178 local terms energy: -161.014913 where: bonds (distance) C4'-P energy: -28.848 bonds (distance) P-C4' energy: -27.116 flat angles C4'-P-C4' energy: -30.614 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -51.707 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -570.861053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.861053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.236884 (E_RNA) where: Base-Base interactions energy: -406.039 where: short stacking energy: -157.730 Base-Backbone interact. energy: -0.361 local terms energy: -165.288364 where: bonds (distance) C4'-P energy: -29.710 bonds (distance) P-C4' energy: -29.370 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -23.389 tors. eta vs tors. theta energy: -51.157 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.451 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -517.369552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.369552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.326784 (E_RNA) where: Base-Base interactions energy: -368.781 where: short stacking energy: -139.902 Base-Backbone interact. energy: 1.234 local terms energy: -150.779969 where: bonds (distance) C4'-P energy: -28.131 bonds (distance) P-C4' energy: -29.798 flat angles C4'-P-C4' energy: -32.215 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -38.940 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: 4, replica: 3 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -511.119311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.119311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.417224 (E_RNA) where: Base-Base interactions energy: -375.777 where: short stacking energy: -136.968 Base-Backbone interact. energy: -1.131 local terms energy: -135.509719 where: bonds (distance) C4'-P energy: -21.477 bonds (distance) P-C4' energy: -22.270 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -40.382 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -492.629575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.629575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.904450 (E_RNA) where: Base-Base interactions energy: -362.796 where: short stacking energy: -133.476 Base-Backbone interact. energy: -0.541 local terms energy: -132.567291 where: bonds (distance) C4'-P energy: -19.843 bonds (distance) P-C4' energy: -32.464 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -18.808 tors. eta vs tors. theta energy: -36.214 Dist. restrs. and SS energy: 3.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -487.652222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.652222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.269234 (E_RNA) where: Base-Base interactions energy: -352.553 where: short stacking energy: -132.815 Base-Backbone interact. energy: -0.466 local terms energy: -136.250808 where: bonds (distance) C4'-P energy: -28.717 bonds (distance) P-C4' energy: -21.184 flat angles C4'-P-C4' energy: -28.685 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 1.617 (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: 5 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -486.431388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.431388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.668757 (E_RNA) where: Base-Base interactions energy: -353.350 where: short stacking energy: -120.861 Base-Backbone interact. energy: -0.132 local terms energy: -137.187367 where: bonds (distance) C4'-P energy: -25.055 bonds (distance) P-C4' energy: -35.247 flat angles C4'-P-C4' energy: -19.819 flat angles P-C4'-P energy: -18.156 tors. eta vs tors. theta energy: -38.910 Dist. restrs. and SS energy: 4.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -430.882300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.882300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.999440 (E_RNA) where: Base-Base interactions energy: -319.419 where: short stacking energy: -123.707 Base-Backbone interact. energy: -0.461 local terms energy: -127.119898 where: bonds (distance) C4'-P energy: -24.869 bonds (distance) P-C4' energy: -25.432 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -19.536 tors. eta vs tors. theta energy: -29.212 Dist. restrs. and SS energy: 16.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -346.266748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.266748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.937098 (E_RNA) where: Base-Base interactions energy: -257.518 where: short stacking energy: -98.690 Base-Backbone interact. energy: 7.529 local terms energy: -111.947805 where: bonds (distance) C4'-P energy: -23.287 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -22.306 flat angles P-C4'-P energy: -14.893 tors. eta vs tors. theta energy: -26.591 Dist. restrs. and SS energy: 15.670 (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: 9 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -319.083452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.083452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.701833 (E_RNA) where: Base-Base interactions energy: -223.628 where: short stacking energy: -73.047 Base-Backbone interact. energy: -1.929 local terms energy: -116.144276 where: bonds (distance) C4'-P energy: -22.534 bonds (distance) P-C4' energy: -29.450 flat angles C4'-P-C4' energy: -23.171 flat angles P-C4'-P energy: -14.805 tors. eta vs tors. theta energy: -26.184 Dist. restrs. and SS energy: 22.618 (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: 4 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -565.527969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.527969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.905894 (E_RNA) where: Base-Base interactions energy: -405.632 where: short stacking energy: -159.244 Base-Backbone interact. energy: -0.000 local terms energy: -160.273731 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -23.964 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -49.209 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: 89 Temperature: 0.950000 Total energy: -561.386203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.386203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.705145 (E_RNA) where: Base-Base interactions energy: -401.799 where: short stacking energy: -159.093 Base-Backbone interact. energy: -0.042 local terms energy: -159.864300 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -28.555 flat angles C4'-P-C4' energy: -35.381 flat angles P-C4'-P energy: -23.537 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -505.200001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.200001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.437008 (E_RNA) where: Base-Base interactions energy: -365.407 where: short stacking energy: -135.580 Base-Backbone interact. energy: -0.699 local terms energy: -140.331533 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -30.495 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -35.551 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: 4, replica: 3 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -507.443133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.443133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.399315 (E_RNA) where: Base-Base interactions energy: -372.640 where: short stacking energy: -134.869 Base-Backbone interact. energy: -1.220 local terms energy: -134.539334 where: bonds (distance) C4'-P energy: -16.448 bonds (distance) P-C4' energy: -28.968 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -39.290 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: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -499.439651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.439651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.626402 (E_RNA) where: Base-Base interactions energy: -370.790 where: short stacking energy: -130.446 Base-Backbone interact. energy: 2.131 local terms energy: -130.968031 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -23.267 flat angles C4'-P-C4' energy: -19.765 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -38.224 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -480.047025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.047025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.763497 (E_RNA) where: Base-Base interactions energy: -342.508 where: short stacking energy: -123.778 Base-Backbone interact. energy: 0.543 local terms energy: -140.798476 where: bonds (distance) C4'-P energy: -28.494 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -26.145 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -39.645 Dist. restrs. and SS energy: 2.716 (S_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: 89 Temperature: 1.200000 Total energy: -474.311498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.311498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.507492 (E_RNA) where: Base-Base interactions energy: -343.393 where: short stacking energy: -116.283 Base-Backbone interact. energy: 0.698 local terms energy: -133.811775 where: bonds (distance) C4'-P energy: -15.592 bonds (distance) P-C4' energy: -26.034 flat angles C4'-P-C4' energy: -32.873 flat angles P-C4'-P energy: -22.519 tors. eta vs tors. theta energy: -36.794 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: 8, replica: 10 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -444.470466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.470466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.439909 (E_RNA) where: Base-Base interactions energy: -343.699 where: short stacking energy: -120.186 Base-Backbone interact. energy: -0.770 local terms energy: -114.970874 where: bonds (distance) C4'-P energy: -20.009 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -21.644 flat angles P-C4'-P energy: -15.283 tors. eta vs tors. theta energy: -34.694 Dist. restrs. and SS energy: 14.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -364.474974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.474974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.265822 (E_RNA) where: Base-Base interactions energy: -260.226 where: short stacking energy: -91.681 Base-Backbone interact. energy: -0.088 local terms energy: -114.952364 where: bonds (distance) C4'-P energy: -13.936 bonds (distance) P-C4' energy: -26.224 flat angles C4'-P-C4' energy: -28.287 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: -28.897 Dist. restrs. and SS energy: 10.791 (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: 9 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -352.057531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.057531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.690204 (E_RNA) where: Base-Base interactions energy: -256.614 where: short stacking energy: -93.472 Base-Backbone interact. energy: -2.899 local terms energy: -103.177140 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -17.453 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -12.314 tors. eta vs tors. theta energy: -23.931 Dist. restrs. and SS energy: 10.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -571.820173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.820173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.327274 (E_RNA) where: Base-Base interactions energy: -406.148 where: short stacking energy: -158.737 Base-Backbone interact. energy: -0.003 local terms energy: -166.176275 where: bonds (distance) C4'-P energy: -22.550 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -27.192 tors. eta vs tors. theta energy: -52.652 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: 2, replica: 1 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -556.807523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.807523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.919800 (E_RNA) where: Base-Base interactions energy: -402.016 where: short stacking energy: -154.728 Base-Backbone interact. energy: -0.012 local terms energy: -154.891327 where: bonds (distance) C4'-P energy: -26.670 bonds (distance) P-C4' energy: -28.234 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -22.225 tors. eta vs tors. theta energy: -47.772 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: 3 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -508.664930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.664930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.420919 (E_RNA) where: Base-Base interactions energy: -375.578 where: short stacking energy: -137.310 Base-Backbone interact. energy: 1.976 local terms energy: -135.818692 where: bonds (distance) C4'-P energy: -26.600 bonds (distance) P-C4' energy: -22.206 flat angles C4'-P-C4' energy: -31.887 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -38.998 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: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -501.268156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.268156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.078999 (E_RNA) where: Base-Base interactions energy: -361.165 where: short stacking energy: -132.017 Base-Backbone interact. energy: -0.122 local terms energy: -143.792346 where: bonds (distance) C4'-P energy: -31.321 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -34.774 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: 5, replica: 5 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -484.999944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.999944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.848723 (E_RNA) where: Base-Base interactions energy: -352.474 where: short stacking energy: -127.975 Base-Backbone interact. energy: -0.196 local terms energy: -134.178816 where: bonds (distance) C4'-P energy: -26.079 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -27.643 flat angles P-C4'-P energy: -20.030 tors. eta vs tors. theta energy: -34.669 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: 6, replica: 2 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -489.695164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.695164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.545227 (E_RNA) where: Base-Base interactions energy: -352.267 where: short stacking energy: -124.483 Base-Backbone interact. energy: -0.619 local terms energy: -141.659160 where: bonds (distance) C4'-P energy: -23.773 bonds (distance) P-C4' energy: -19.697 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -25.485 tors. eta vs tors. theta energy: -38.969 Dist. restrs. and SS energy: 4.850 (S_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: 90 Temperature: 1.200000 Total energy: -482.051477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.051477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.006416 (E_RNA) where: Base-Base interactions energy: -349.912 where: short stacking energy: -123.476 Base-Backbone interact. energy: -0.520 local terms energy: -132.574599 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -26.320 flat angles C4'-P-C4' energy: -26.865 flat angles P-C4'-P energy: -14.873 tors. eta vs tors. theta energy: -40.215 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -430.606379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.606379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.635484 (E_RNA) where: Base-Base interactions energy: -324.541 where: short stacking energy: -110.019 Base-Backbone interact. energy: 0.127 local terms energy: -125.221081 where: bonds (distance) C4'-P energy: -23.127 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -26.622 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -28.566 Dist. restrs. and SS energy: 19.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -350.160869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.160869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.950066 (E_RNA) where: Base-Base interactions energy: -252.692 where: short stacking energy: -76.392 Base-Backbone interact. energy: 3.132 local terms energy: -116.390669 where: bonds (distance) C4'-P energy: -23.242 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -25.011 flat angles P-C4'-P energy: -20.250 tors. eta vs tors. theta energy: -21.099 Dist. restrs. and SS energy: 15.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -344.601988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.601988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.244319 (E_RNA) where: Base-Base interactions energy: -256.084 where: short stacking energy: -84.134 Base-Backbone interact. energy: 1.716 local terms energy: -101.875635 where: bonds (distance) C4'-P energy: -17.220 bonds (distance) P-C4' energy: -20.195 flat angles C4'-P-C4' energy: -22.956 flat angles P-C4'-P energy: -12.864 tors. eta vs tors. theta energy: -28.640 Dist. restrs. and SS energy: 11.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -573.091648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.091648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.373112 (E_RNA) where: Base-Base interactions energy: -403.737 where: short stacking energy: -162.608 Base-Backbone interact. energy: -0.001 local terms energy: -169.635550 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -24.240 flat angles C4'-P-C4' energy: -36.212 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -50.963 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: 91 Temperature: 0.950000 Total energy: -569.474663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.474663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.794068 (E_RNA) where: Base-Base interactions energy: -402.704 where: short stacking energy: -157.482 Base-Backbone interact. energy: -0.002 local terms energy: -167.088953 where: bonds (distance) C4'-P energy: -28.540 bonds (distance) P-C4' energy: -27.369 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -28.217 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -512.762957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.762957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.137882 (E_RNA) where: Base-Base interactions energy: -368.048 where: short stacking energy: -128.806 Base-Backbone interact. energy: 0.330 local terms energy: -145.418973 where: bonds (distance) C4'-P energy: -29.221 bonds (distance) P-C4' energy: -25.722 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -42.640 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -501.801237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.801237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.341530 (E_RNA) where: Base-Base interactions energy: -353.547 where: short stacking energy: -121.387 Base-Backbone interact. energy: -0.520 local terms energy: -149.274683 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -32.703 flat angles C4'-P-C4' energy: -31.683 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -34.940 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: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -493.593695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.593695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.924379 (E_RNA) where: Base-Base interactions energy: -369.559 where: short stacking energy: -136.669 Base-Backbone interact. energy: 1.414 local terms energy: -126.779765 where: bonds (distance) C4'-P energy: -17.537 bonds (distance) P-C4' energy: -24.522 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -39.762 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -496.261863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.261863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.505401 (E_RNA) where: Base-Base interactions energy: -362.568 where: short stacking energy: -134.566 Base-Backbone interact. energy: -0.046 local terms energy: -139.891415 where: bonds (distance) C4'-P energy: -29.965 bonds (distance) P-C4' energy: -21.051 flat angles C4'-P-C4' energy: -30.529 flat angles P-C4'-P energy: -19.469 tors. eta vs tors. theta energy: -38.878 Dist. restrs. and SS energy: 6.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -470.167255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.167255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.759933 (E_RNA) where: Base-Base interactions energy: -342.375 where: short stacking energy: -122.167 Base-Backbone interact. energy: 2.773 local terms energy: -132.158307 where: bonds (distance) C4'-P energy: -22.075 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -36.496 Dist. restrs. and SS energy: 1.593 (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: 91 Temperature: 1.250000 Total energy: -415.099583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.099583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.190890 (E_RNA) where: Base-Base interactions energy: -296.342 where: short stacking energy: -99.754 Base-Backbone interact. energy: -1.249 local terms energy: -127.599630 where: bonds (distance) C4'-P energy: -24.756 bonds (distance) P-C4' energy: -27.037 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -19.318 tors. eta vs tors. theta energy: -28.396 Dist. restrs. and SS energy: 10.091 (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: 8 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -326.032539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.032539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.205778 (E_RNA) where: Base-Base interactions energy: -245.403 where: short stacking energy: -92.921 Base-Backbone interact. energy: -0.801 local terms energy: -96.881672 where: bonds (distance) C4'-P energy: -20.018 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -18.269 flat angles P-C4'-P energy: -13.914 tors. eta vs tors. theta energy: -23.233 Dist. restrs. and SS energy: 16.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -337.133689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.133689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.519502 (E_RNA) where: Base-Base interactions energy: -242.625 where: short stacking energy: -86.817 Base-Backbone interact. energy: -1.058 local terms energy: -110.836845 where: bonds (distance) C4'-P energy: -25.234 bonds (distance) P-C4' energy: -27.012 flat angles C4'-P-C4' energy: -21.785 flat angles P-C4'-P energy: -10.809 tors. eta vs tors. theta energy: -25.997 Dist. restrs. and SS energy: 17.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -566.951254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.951254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.154180 (E_RNA) where: Base-Base interactions energy: -402.152 where: short stacking energy: -156.642 Base-Backbone interact. energy: -0.000 local terms energy: -165.001478 where: bonds (distance) C4'-P energy: -31.426 bonds (distance) P-C4' energy: -29.171 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -22.806 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -561.756769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.756769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.272226 (E_RNA) where: Base-Base interactions energy: -402.707 where: short stacking energy: -154.054 Base-Backbone interact. energy: -0.001 local terms energy: -159.564646 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -18.485 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -522.506121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.506121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.794492 (E_RNA) where: Base-Base interactions energy: -381.076 where: short stacking energy: -136.558 Base-Backbone interact. energy: 0.583 local terms energy: -142.301303 where: bonds (distance) C4'-P energy: -26.505 bonds (distance) P-C4' energy: -21.594 flat angles C4'-P-C4' energy: -30.685 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -39.214 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -499.427488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.427488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.204999 (E_RNA) where: Base-Base interactions energy: -357.001 where: short stacking energy: -124.696 Base-Backbone interact. energy: -0.323 local terms energy: -142.940326 where: bonds (distance) C4'-P energy: -22.286 bonds (distance) P-C4' energy: -32.599 flat angles C4'-P-C4' energy: -30.342 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -35.984 Dist. restrs. and SS energy: 0.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.060 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -503.044546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.044546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.683128 (E_RNA) where: Base-Base interactions energy: -366.036 where: short stacking energy: -138.948 Base-Backbone interact. energy: -0.192 local terms energy: -141.455559 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -29.112 flat angles C4'-P-C4' energy: -28.523 flat angles P-C4'-P energy: -18.662 tors. eta vs tors. theta energy: -39.185 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: 6, replica: 7 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -499.764638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.764638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.925728 (E_RNA) where: Base-Base interactions energy: -360.849 where: short stacking energy: -127.831 Base-Backbone interact. energy: -0.832 local terms energy: -139.245625 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -29.995 flat angles C4'-P-C4' energy: -28.656 flat angles P-C4'-P energy: -20.429 tors. eta vs tors. theta energy: -37.953 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -435.657501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.657501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.535735 (E_RNA) where: Base-Base interactions energy: -331.976 where: short stacking energy: -110.096 Base-Backbone interact. energy: 1.834 local terms energy: -123.393226 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -24.921 flat angles P-C4'-P energy: -22.077 tors. eta vs tors. theta energy: -27.016 Dist. restrs. and SS energy: 17.878 (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: 6 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -473.188821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.188821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.764617 (E_RNA) where: Base-Base interactions energy: -342.147 where: short stacking energy: -122.013 Base-Backbone interact. energy: -0.682 local terms energy: -132.935523 where: bonds (distance) C4'-P energy: -23.631 bonds (distance) P-C4' energy: -29.521 flat angles C4'-P-C4' energy: -24.148 flat angles P-C4'-P energy: -18.296 tors. eta vs tors. theta energy: -37.339 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -360.993627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.993627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.266484 (E_RNA) where: Base-Base interactions energy: -258.225 where: short stacking energy: -96.350 Base-Backbone interact. energy: -0.103 local terms energy: -115.938241 where: bonds (distance) C4'-P energy: -21.630 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -28.513 Dist. restrs. and SS energy: 13.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -326.991295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.991295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.049412 (E_RNA) where: Base-Base interactions energy: -230.393 where: short stacking energy: -74.418 Base-Backbone interact. energy: -0.585 local terms energy: -111.070808 where: bonds (distance) C4'-P energy: -27.460 bonds (distance) P-C4' energy: -22.820 flat angles C4'-P-C4' energy: -22.659 flat angles P-C4'-P energy: -15.695 tors. eta vs tors. theta energy: -22.436 Dist. restrs. and SS energy: 15.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -569.039476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.039476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.143175 (E_RNA) where: Base-Base interactions energy: -410.499 where: short stacking energy: -155.738 Base-Backbone interact. energy: -0.000 local terms energy: -158.794410 where: bonds (distance) C4'-P energy: -26.095 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -29.299 flat angles P-C4'-P energy: -28.158 tors. eta vs tors. theta energy: -48.813 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.151 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -562.818009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.818009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.171082 (E_RNA) where: Base-Base interactions energy: -406.518 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.413 local terms energy: -156.240877 where: bonds (distance) C4'-P energy: -25.973 bonds (distance) P-C4' energy: -30.178 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -19.618 tors. eta vs tors. theta energy: -50.628 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: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -513.955300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.955300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.518302 (E_RNA) where: Base-Base interactions energy: -369.022 where: short stacking energy: -132.457 Base-Backbone interact. energy: -0.711 local terms energy: -144.786087 where: bonds (distance) C4'-P energy: -26.757 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -26.697 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: -43.080 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: 2 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -507.856481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.856481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.253404 (E_RNA) where: Base-Base interactions energy: -370.432 where: short stacking energy: -136.435 Base-Backbone interact. energy: 0.210 local terms energy: -140.030982 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -21.670 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -40.293 Dist. restrs. and SS energy: 2.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -491.965867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.965867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.566587 (E_RNA) where: Base-Base interactions energy: -360.112 where: short stacking energy: -132.015 Base-Backbone interact. energy: 0.906 local terms energy: -137.592077 where: bonds (distance) C4'-P energy: -21.116 bonds (distance) P-C4' energy: -26.365 flat angles C4'-P-C4' energy: -29.202 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -38.650 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.232 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -478.083597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.083597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.239374 (E_RNA) where: Base-Base interactions energy: -347.405 where: short stacking energy: -120.939 Base-Backbone interact. energy: 0.804 local terms energy: -132.638412 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -18.689 flat angles C4'-P-C4' energy: -32.967 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -40.104 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -434.027746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.027746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.897085 (E_RNA) where: Base-Base interactions energy: -336.474 where: short stacking energy: -115.559 Base-Backbone interact. energy: -0.697 local terms energy: -111.725848 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -14.168 flat angles C4'-P-C4' energy: -22.694 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -30.950 Dist. restrs. and SS energy: 14.869 (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: 6 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -463.454787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.454787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.084627 (E_RNA) where: Base-Base interactions energy: -336.033 where: short stacking energy: -123.309 Base-Backbone interact. energy: -0.129 local terms energy: -130.923019 where: bonds (distance) C4'-P energy: -21.072 bonds (distance) P-C4' energy: -23.880 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -39.298 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -364.704241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.704241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.124345 (E_RNA) where: Base-Base interactions energy: -266.989 where: short stacking energy: -96.111 Base-Backbone interact. energy: 2.611 local terms energy: -111.747097 where: bonds (distance) C4'-P energy: -21.440 bonds (distance) P-C4' energy: -15.954 flat angles C4'-P-C4' energy: -28.894 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: -29.811 Dist. restrs. and SS energy: 11.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -295.668172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.668172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.474511 (E_RNA) where: Base-Base interactions energy: -222.254 where: short stacking energy: -74.384 Base-Backbone interact. energy: -0.693 local terms energy: -87.527119 where: bonds (distance) C4'-P energy: -10.921 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -18.901 flat angles P-C4'-P energy: -15.200 tors. eta vs tors. theta energy: -18.393 Dist. restrs. and SS energy: 14.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -570.250166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.250166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.645102 (E_RNA) where: Base-Base interactions energy: -399.751 where: short stacking energy: -156.076 Base-Backbone interact. energy: -0.173 local terms energy: -170.720816 where: bonds (distance) C4'-P energy: -27.663 bonds (distance) P-C4' energy: -30.016 flat angles C4'-P-C4' energy: -37.275 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -554.713764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.713764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.190508 (E_RNA) where: Base-Base interactions energy: -398.983 where: short stacking energy: -157.806 Base-Backbone interact. energy: -0.009 local terms energy: -156.198714 where: bonds (distance) C4'-P energy: -27.708 bonds (distance) P-C4' energy: -25.825 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -20.043 tors. eta vs tors. theta energy: -50.459 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: 2 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -516.630772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.630772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.286838 (E_RNA) where: Base-Base interactions energy: -364.064 where: short stacking energy: -128.148 Base-Backbone interact. energy: 0.242 local terms energy: -154.463891 where: bonds (distance) C4'-P energy: -27.406 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -39.567 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: 4, replica: 3 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -520.646612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.646612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.162188 (E_RNA) where: Base-Base interactions energy: -368.292 where: short stacking energy: -130.920 Base-Backbone interact. energy: 2.155 local terms energy: -155.025065 where: bonds (distance) C4'-P energy: -29.683 bonds (distance) P-C4' energy: -29.220 flat angles C4'-P-C4' energy: -32.696 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -39.827 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: 5, replica: 5 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -499.295319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.295319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.825617 (E_RNA) where: Base-Base interactions energy: -368.438 where: short stacking energy: -138.590 Base-Backbone interact. energy: -0.666 local terms energy: -130.721735 where: bonds (distance) C4'-P energy: -16.623 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -34.303 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -39.977 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: 6, replica: 7 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -487.547228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.547228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.431133 (E_RNA) where: Base-Base interactions energy: -354.388 where: short stacking energy: -133.589 Base-Backbone interact. energy: -0.196 local terms energy: -133.846926 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -37.223 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -452.342924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.342924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.388414 (E_RNA) where: Base-Base interactions energy: -326.068 where: short stacking energy: -113.412 Base-Backbone interact. energy: -1.613 local terms energy: -127.707524 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -23.101 flat angles C4'-P-C4' energy: -26.029 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -35.357 Dist. restrs. and SS energy: 3.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -428.319147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.319147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.223143 (E_RNA) where: Base-Base interactions energy: -325.723 where: short stacking energy: -98.388 Base-Backbone interact. energy: -0.292 local terms energy: -113.208117 where: bonds (distance) C4'-P energy: -15.678 bonds (distance) P-C4' energy: -22.589 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -16.543 tors. eta vs tors. theta energy: -29.147 Dist. restrs. and SS energy: 10.904 (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: 9 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -366.080194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.080194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.851178 (E_RNA) where: Base-Base interactions energy: -269.086 where: short stacking energy: -92.547 Base-Backbone interact. energy: -0.211 local terms energy: -108.554215 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -22.930 flat angles C4'-P-C4' energy: -22.822 flat angles P-C4'-P energy: -14.841 tors. eta vs tors. theta energy: -26.437 Dist. restrs. and SS energy: 11.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -316.954915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.954915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.014725 (E_RNA) where: Base-Base interactions energy: -217.815 where: short stacking energy: -82.377 Base-Backbone interact. energy: -0.487 local terms energy: -121.395121 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -18.880 flat angles P-C4'-P energy: -19.289 tors. eta vs tors. theta energy: -24.510 Dist. restrs. and SS energy: 20.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.683 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -582.090510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.090510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.432521 (E_RNA) where: Base-Base interactions energy: -408.332 where: short stacking energy: -164.454 Base-Backbone interact. energy: -0.002 local terms energy: -174.098887 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -27.363 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -556.953591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.953591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.216729 (E_RNA) where: Base-Base interactions energy: -404.724 where: short stacking energy: -159.585 Base-Backbone interact. energy: -0.283 local terms energy: -152.210471 where: bonds (distance) C4'-P energy: -27.510 bonds (distance) P-C4' energy: -24.339 flat angles C4'-P-C4' energy: -29.082 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -49.236 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: 95 Temperature: 1.000000 Total energy: -503.715586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.715586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.249464 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -130.117 Base-Backbone interact. energy: -0.427 local terms energy: -146.560678 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -26.274 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -38.885 Dist. restrs. and SS energy: 1.534 (S_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: 95 Temperature: 1.050000 Total energy: -498.809942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.809942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.490049 (E_RNA) where: Base-Base interactions energy: -361.074 where: short stacking energy: -128.892 Base-Backbone interact. energy: 0.299 local terms energy: -138.715330 where: bonds (distance) C4'-P energy: -28.325 bonds (distance) P-C4' energy: -23.080 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -23.723 tors. eta vs tors. theta energy: -37.454 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -502.588199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.588199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.335388 (E_RNA) where: Base-Base interactions energy: -371.894 where: short stacking energy: -133.372 Base-Backbone interact. energy: -1.600 local terms energy: -129.841567 where: bonds (distance) C4'-P energy: -25.894 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -27.574 flat angles P-C4'-P energy: -13.144 tors. eta vs tors. theta energy: -40.977 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -495.551132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.551132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.250793 (E_RNA) where: Base-Base interactions energy: -355.693 where: short stacking energy: -123.314 Base-Backbone interact. energy: 1.044 local terms energy: -141.601515 where: bonds (distance) C4'-P energy: -26.908 bonds (distance) P-C4' energy: -27.932 flat angles C4'-P-C4' energy: -27.932 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -40.983 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: 7, replica: 6 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -470.990351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.990351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.332587 (E_RNA) where: Base-Base interactions energy: -350.953 where: short stacking energy: -130.625 Base-Backbone interact. energy: -0.249 local terms energy: -123.130541 where: bonds (distance) C4'-P energy: -23.384 bonds (distance) P-C4' energy: -16.826 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -35.432 Dist. restrs. and SS energy: 3.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -374.903417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.903417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.055805 (E_RNA) where: Base-Base interactions energy: -267.214 where: short stacking energy: -86.204 Base-Backbone interact. energy: -2.617 local terms energy: -119.224859 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -28.622 flat angles P-C4'-P energy: -11.116 tors. eta vs tors. theta energy: -30.678 Dist. restrs. and SS energy: 14.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -407.591024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.591024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.273353 (E_RNA) where: Base-Base interactions energy: -282.265 where: short stacking energy: -98.692 Base-Backbone interact. energy: 0.035 local terms energy: -130.043806 where: bonds (distance) C4'-P energy: -22.047 bonds (distance) P-C4' energy: -30.784 flat angles C4'-P-C4' energy: -32.236 flat angles P-C4'-P energy: -11.741 tors. eta vs tors. theta energy: -33.236 Dist. restrs. and SS energy: 4.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -269.580764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.580764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.720491 (E_RNA) where: Base-Base interactions energy: -169.644 where: short stacking energy: -64.112 Base-Backbone interact. energy: -0.015 local terms energy: -117.061454 where: bonds (distance) C4'-P energy: -26.619 bonds (distance) P-C4' energy: -26.594 flat angles C4'-P-C4' energy: -25.969 flat angles P-C4'-P energy: -17.618 tors. eta vs tors. theta energy: -20.261 Dist. restrs. and SS energy: 17.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -562.844110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.844110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.904937 (E_RNA) where: Base-Base interactions energy: -409.099 where: short stacking energy: -157.879 Base-Backbone interact. energy: -0.002 local terms energy: -153.804853 where: bonds (distance) C4'-P energy: -22.197 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.028 tors. eta vs tors. theta energy: -48.195 Dist. restrs. and SS energy: 0.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -568.304872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.304872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.753419 (E_RNA) where: Base-Base interactions energy: -406.573 where: short stacking energy: -155.757 Base-Backbone interact. energy: -0.058 local terms energy: -162.122290 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -26.074 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -26.491 tors. eta vs tors. theta energy: -49.619 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -509.890448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.890448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.998735 (E_RNA) where: Base-Base interactions energy: -365.517 where: short stacking energy: -133.776 Base-Backbone interact. energy: -0.395 local terms energy: -145.013747 where: bonds (distance) C4'-P energy: -21.187 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -21.489 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.927 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -492.362336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.362336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.230035 (E_RNA) where: Base-Base interactions energy: -355.110 where: short stacking energy: -130.033 Base-Backbone interact. energy: -0.148 local terms energy: -139.972038 where: bonds (distance) C4'-P energy: -24.430 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -27.822 flat angles P-C4'-P energy: -24.807 tors. eta vs tors. theta energy: -37.434 Dist. restrs. and SS energy: 2.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -498.394450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.394450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.633981 (E_RNA) where: Base-Base interactions energy: -359.517 where: short stacking energy: -121.688 Base-Backbone interact. energy: 1.119 local terms energy: -140.235407 where: bonds (distance) C4'-P energy: -21.887 bonds (distance) P-C4' energy: -26.147 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -21.719 tors. eta vs tors. theta energy: -38.912 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -492.259014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.259014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.512866 (E_RNA) where: Base-Base interactions energy: -352.339 where: short stacking energy: -127.287 Base-Backbone interact. energy: -0.262 local terms energy: -140.911888 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -25.584 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -22.581 tors. eta vs tors. theta energy: -36.467 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: 6 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -482.237954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.237954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.153734 (E_RNA) where: Base-Base interactions energy: -356.338 where: short stacking energy: -136.487 Base-Backbone interact. energy: -1.407 local terms energy: -125.409028 where: bonds (distance) C4'-P energy: -23.047 bonds (distance) P-C4' energy: -13.026 flat angles C4'-P-C4' energy: -30.784 flat angles P-C4'-P energy: -20.212 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -393.180788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.180788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.425299 (E_RNA) where: Base-Base interactions energy: -281.278 where: short stacking energy: -92.189 Base-Backbone interact. energy: -0.715 local terms energy: -116.433152 where: bonds (distance) C4'-P energy: -23.025 bonds (distance) P-C4' energy: -28.733 flat angles C4'-P-C4' energy: -23.747 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -26.846 Dist. restrs. and SS energy: 5.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -416.121711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.121711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.761837 (E_RNA) where: Base-Base interactions energy: -303.651 where: short stacking energy: -104.888 Base-Backbone interact. energy: 1.683 local terms energy: -117.793925 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -26.066 flat angles P-C4'-P energy: -14.572 tors. eta vs tors. theta energy: -30.674 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: 10, replica: 8 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -299.590807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.590807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.837796 (E_RNA) where: Base-Base interactions energy: -192.956 where: short stacking energy: -80.090 Base-Backbone interact. energy: 0.432 local terms energy: -122.702601 where: bonds (distance) C4'-P energy: -27.822 bonds (distance) P-C4' energy: -31.531 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -20.728 tors. eta vs tors. theta energy: -15.015 Dist. restrs. and SS energy: 14.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.388 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -560.628650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.628650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.204405 (E_RNA) where: Base-Base interactions energy: -401.638 where: short stacking energy: -153.313 Base-Backbone interact. energy: -0.280 local terms energy: -159.285652 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -27.808 flat angles P-C4'-P energy: -26.382 tors. eta vs tors. theta energy: -50.290 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -565.032022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.032022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.198027 (E_RNA) where: Base-Base interactions energy: -406.673 where: short stacking energy: -157.118 Base-Backbone interact. energy: -0.291 local terms energy: -158.233977 where: bonds (distance) C4'-P energy: -24.128 bonds (distance) P-C4' energy: -27.657 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -530.393700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.393700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.534245 (E_RNA) where: Base-Base interactions energy: -379.712 where: short stacking energy: -134.812 Base-Backbone interact. energy: -1.263 local terms energy: -149.559599 where: bonds (distance) C4'-P energy: -25.165 bonds (distance) P-C4' energy: -24.775 flat angles C4'-P-C4' energy: -32.687 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -42.678 Dist. restrs. and SS energy: 0.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -501.555028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.555028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.565602 (E_RNA) where: Base-Base interactions energy: -364.938 where: short stacking energy: -131.810 Base-Backbone interact. energy: 0.388 local terms energy: -138.016012 where: bonds (distance) C4'-P energy: -21.657 bonds (distance) P-C4' energy: -25.296 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -36.337 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -490.604981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.604981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.837951 (E_RNA) where: Base-Base interactions energy: -359.343 where: short stacking energy: -135.861 Base-Backbone interact. energy: -0.664 local terms energy: -130.830806 where: bonds (distance) C4'-P energy: -25.684 bonds (distance) P-C4' energy: -25.817 flat angles C4'-P-C4' energy: -24.877 flat angles P-C4'-P energy: -15.905 tors. eta vs tors. theta energy: -38.548 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: 7 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -473.088494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.088494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.735337 (E_RNA) where: Base-Base interactions energy: -343.647 where: short stacking energy: -127.704 Base-Backbone interact. energy: -1.060 local terms energy: -133.028574 where: bonds (distance) C4'-P energy: -21.107 bonds (distance) P-C4' energy: -20.993 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -22.596 tors. eta vs tors. theta energy: -38.506 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -477.638221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.638221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.745694 (E_RNA) where: Base-Base interactions energy: -359.985 where: short stacking energy: -128.739 Base-Backbone interact. energy: -0.137 local terms energy: -118.623610 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -13.477 flat angles C4'-P-C4' energy: -20.545 flat angles P-C4'-P energy: -17.354 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -429.797239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.797239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.637794 (E_RNA) where: Base-Base interactions energy: -316.127 where: short stacking energy: -108.989 Base-Backbone interact. energy: -0.116 local terms energy: -117.395179 where: bonds (distance) C4'-P energy: -16.523 bonds (distance) P-C4' energy: -17.892 flat angles C4'-P-C4' energy: -28.069 flat angles P-C4'-P energy: -23.638 tors. eta vs tors. theta energy: -31.272 Dist. restrs. and SS energy: 3.841 (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: 9 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -379.619820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.619820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.381482 (E_RNA) where: Base-Base interactions energy: -269.032 where: short stacking energy: -93.905 Base-Backbone interact. energy: -0.928 local terms energy: -122.421241 where: bonds (distance) C4'-P energy: -17.549 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -29.704 Dist. restrs. and SS energy: 12.762 (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: 8 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -298.397033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.397033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.457313 (E_RNA) where: Base-Base interactions energy: -220.505 where: short stacking energy: -82.964 Base-Backbone interact. energy: -1.423 local terms energy: -89.529390 where: bonds (distance) C4'-P energy: -15.193 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -15.668 flat angles P-C4'-P energy: -9.988 tors. eta vs tors. theta energy: -21.335 Dist. restrs. and SS energy: 13.060 (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: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -571.321809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.321809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.418976 (E_RNA) where: Base-Base interactions energy: -400.419 where: short stacking energy: -153.054 Base-Backbone interact. energy: -0.280 local terms energy: -170.720155 where: bonds (distance) C4'-P energy: -32.009 bonds (distance) P-C4' energy: -30.150 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -26.823 tors. eta vs tors. theta energy: -49.518 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -564.403900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.403900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.760533 (E_RNA) where: Base-Base interactions energy: -396.953 where: short stacking energy: -155.527 Base-Backbone interact. energy: -0.048 local terms energy: -167.759172 where: bonds (distance) C4'-P energy: -31.598 bonds (distance) P-C4' energy: -29.551 flat angles C4'-P-C4' energy: -32.828 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -50.715 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: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -518.040197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.040197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.393011 (E_RNA) where: Base-Base interactions energy: -375.731 where: short stacking energy: -134.259 Base-Backbone interact. energy: -0.861 local terms energy: -141.800485 where: bonds (distance) C4'-P energy: -26.570 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -19.012 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -502.395470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.395470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.207637 (E_RNA) where: Base-Base interactions energy: -364.324 where: short stacking energy: -129.609 Base-Backbone interact. energy: -1.538 local terms energy: -137.346397 where: bonds (distance) C4'-P energy: -28.574 bonds (distance) P-C4' energy: -25.546 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -19.326 tors. eta vs tors. theta energy: -38.229 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -505.374671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.374671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.849047 (E_RNA) where: Base-Base interactions energy: -371.647 where: short stacking energy: -137.758 Base-Backbone interact. energy: -0.402 local terms energy: -133.800219 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -19.845 flat angles C4'-P-C4' energy: -26.380 flat angles P-C4'-P energy: -19.573 tors. eta vs tors. theta energy: -40.324 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -472.427653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.427653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.098509 (E_RNA) where: Base-Base interactions energy: -337.617 where: short stacking energy: -113.044 Base-Backbone interact. energy: 4.199 local terms energy: -142.680329 where: bonds (distance) C4'-P energy: -24.411 bonds (distance) P-C4' energy: -29.125 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -16.566 tors. eta vs tors. theta energy: -41.814 Dist. restrs. and SS energy: 3.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -447.993766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.993766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.613691 (E_RNA) where: Base-Base interactions energy: -336.523 where: short stacking energy: -104.645 Base-Backbone interact. energy: -0.053 local terms energy: -115.037215 where: bonds (distance) C4'-P energy: -15.758 bonds (distance) P-C4' energy: -26.717 flat angles C4'-P-C4' energy: -27.509 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -29.434 Dist. restrs. and SS energy: 3.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -477.229408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.229408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.395995 (E_RNA) where: Base-Base interactions energy: -354.329 where: short stacking energy: -125.939 Base-Backbone interact. energy: -0.053 local terms energy: -127.013321 where: bonds (distance) C4'-P energy: -22.436 bonds (distance) P-C4' energy: -15.692 flat angles C4'-P-C4' energy: -31.034 flat angles P-C4'-P energy: -20.517 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 4.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -375.286538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.286538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.279550 (E_RNA) where: Base-Base interactions energy: -275.839 where: short stacking energy: -92.266 Base-Backbone interact. energy: 1.882 local terms energy: -108.322312 where: bonds (distance) C4'-P energy: -18.503 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -23.077 flat angles P-C4'-P energy: -12.695 tors. eta vs tors. theta energy: -25.677 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: 10, replica: 8 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -358.643697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.643697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.455449 (E_RNA) where: Base-Base interactions energy: -272.861 where: short stacking energy: -89.531 Base-Backbone interact. energy: 2.250 local terms energy: -94.199301 where: bonds (distance) C4'-P energy: -19.006 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -23.886 flat angles P-C4'-P energy: -8.195 tors. eta vs tors. theta energy: -20.826 Dist. restrs. and SS energy: 5.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -569.167207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.167207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.698661 (E_RNA) where: Base-Base interactions energy: -404.264 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.042 local terms energy: -165.393084 where: bonds (distance) C4'-P energy: -31.534 bonds (distance) P-C4' energy: -30.801 flat angles C4'-P-C4' energy: -31.058 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -50.311 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: 2, replica: 4 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -563.343955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.343955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.019351 (E_RNA) where: Base-Base interactions energy: -405.382 where: short stacking energy: -157.084 Base-Backbone interact. energy: -0.006 local terms energy: -158.631677 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -21.973 flat angles C4'-P-C4' energy: -32.124 flat angles P-C4'-P energy: -26.222 tors. eta vs tors. theta energy: -51.208 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: 3, replica: 3 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -515.595439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.595439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.196221 (E_RNA) where: Base-Base interactions energy: -363.995 where: short stacking energy: -127.548 Base-Backbone interact. energy: -0.345 local terms energy: -151.855528 where: bonds (distance) C4'-P energy: -26.764 bonds (distance) P-C4' energy: -26.325 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -24.802 tors. eta vs tors. theta energy: -40.750 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -514.113686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.113686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.724909 (E_RNA) where: Base-Base interactions energy: -377.236 where: short stacking energy: -139.401 Base-Backbone interact. energy: -2.075 local terms energy: -135.413625 where: bonds (distance) C4'-P energy: -25.944 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -32.071 flat angles P-C4'-P energy: -17.122 tors. eta vs tors. theta energy: -38.536 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: 99 Temperature: 1.100000 Total energy: -496.714531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.714531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.404084 (E_RNA) where: Base-Base interactions energy: -368.795 where: short stacking energy: -128.513 Base-Backbone interact. energy: 2.901 local terms energy: -133.510350 where: bonds (distance) C4'-P energy: -17.756 bonds (distance) P-C4' energy: -23.785 flat angles C4'-P-C4' energy: -26.344 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -42.886 Dist. restrs. and SS energy: 2.690 (S_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: 99 Temperature: 1.150000 Total energy: -476.243532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.243532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.401018 (E_RNA) where: Base-Base interactions energy: -354.560 where: short stacking energy: -122.739 Base-Backbone interact. energy: 2.761 local terms energy: -127.825499 where: bonds (distance) C4'-P energy: -17.555 bonds (distance) P-C4' energy: -26.719 flat angles C4'-P-C4' energy: -27.318 flat angles P-C4'-P energy: -19.529 tors. eta vs tors. theta energy: -36.705 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.223 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -446.590544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.590544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.966070 (E_RNA) where: Base-Base interactions energy: -329.289 where: short stacking energy: -111.830 Base-Backbone interact. energy: 0.795 local terms energy: -120.472128 where: bonds (distance) C4'-P energy: -11.975 bonds (distance) P-C4' energy: -28.648 flat angles C4'-P-C4' energy: -25.132 flat angles P-C4'-P energy: -19.499 tors. eta vs tors. theta energy: -35.218 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -464.839059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.839059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.649811 (E_RNA) where: Base-Base interactions energy: -335.126 where: short stacking energy: -114.334 Base-Backbone interact. energy: -0.585 local terms energy: -131.938358 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -30.834 flat angles P-C4'-P energy: -19.497 tors. eta vs tors. theta energy: -40.071 Dist. restrs. and SS energy: 2.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -366.366111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.366111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.685004 (E_RNA) where: Base-Base interactions energy: -267.222 where: short stacking energy: -98.240 Base-Backbone interact. energy: -1.559 local terms energy: -107.903844 where: bonds (distance) C4'-P energy: -21.184 bonds (distance) P-C4' energy: -18.244 flat angles C4'-P-C4' energy: -21.854 flat angles P-C4'-P energy: -14.497 tors. eta vs tors. theta energy: -32.124 Dist. restrs. and SS energy: 10.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -346.311235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.311235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.559604 (E_RNA) where: Base-Base interactions energy: -257.216 where: short stacking energy: -87.784 Base-Backbone interact. energy: 0.203 local terms energy: -101.546447 where: bonds (distance) C4'-P energy: -17.717 bonds (distance) P-C4' energy: -28.216 flat angles C4'-P-C4' energy: -20.993 flat angles P-C4'-P energy: -11.819 tors. eta vs tors. theta energy: -22.801 Dist. restrs. and SS energy: 12.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -568.753802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.753802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.553055 (E_RNA) where: Base-Base interactions energy: -395.492 where: short stacking energy: -156.460 Base-Backbone interact. energy: -0.255 local terms energy: -173.806399 where: bonds (distance) C4'-P energy: -30.341 bonds (distance) P-C4' energy: -32.337 flat angles C4'-P-C4' energy: -31.942 flat angles P-C4'-P energy: -28.372 tors. eta vs tors. theta energy: -50.814 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: 2, replica: 4 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -567.120711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.120711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.467100 (E_RNA) where: Base-Base interactions energy: -404.358 where: short stacking energy: -159.630 Base-Backbone interact. energy: -0.044 local terms energy: -163.064588 where: bonds (distance) C4'-P energy: -24.105 bonds (distance) P-C4' energy: -27.373 flat angles C4'-P-C4' energy: -34.215 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -50.700 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: 2 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -518.848665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.848665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.071570 (E_RNA) where: Base-Base interactions energy: -364.647 where: short stacking energy: -135.078 Base-Backbone interact. energy: -1.736 local terms energy: -152.687922 where: bonds (distance) C4'-P energy: -29.854 bonds (distance) P-C4' energy: -31.422 flat angles C4'-P-C4' energy: -29.391 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -509.074338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.074338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.347361 (E_RNA) where: Base-Base interactions energy: -374.555 where: short stacking energy: -129.675 Base-Backbone interact. energy: -0.349 local terms energy: -134.443647 where: bonds (distance) C4'-P energy: -27.766 bonds (distance) P-C4' energy: -14.443 flat angles C4'-P-C4' energy: -29.626 flat angles P-C4'-P energy: -22.507 tors. eta vs tors. theta energy: -40.101 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: 5 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -497.247913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.247913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.104773 (E_RNA) where: Base-Base interactions energy: -361.738 where: short stacking energy: -134.414 Base-Backbone interact. energy: 5.470 local terms energy: -143.836690 where: bonds (distance) C4'-P energy: -20.727 bonds (distance) P-C4' energy: -24.834 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -23.943 tors. eta vs tors. theta energy: -40.964 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: 6, replica: 7 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -477.188117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.188117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.292481 (E_RNA) where: Base-Base interactions energy: -345.715 where: short stacking energy: -122.164 Base-Backbone interact. energy: -0.218 local terms energy: -134.359173 where: bonds (distance) C4'-P energy: -21.638 bonds (distance) P-C4' energy: -23.936 flat angles C4'-P-C4' energy: -29.051 flat angles P-C4'-P energy: -23.114 tors. eta vs tors. theta energy: -36.620 Dist. restrs. and SS energy: 3.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -474.054407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.054407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.401655 (E_RNA) where: Base-Base interactions energy: -348.938 where: short stacking energy: -118.422 Base-Backbone interact. energy: -1.685 local terms energy: -124.779071 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -28.824 flat angles C4'-P-C4' energy: -22.644 flat angles P-C4'-P energy: -16.998 tors. eta vs tors. theta energy: -34.044 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -471.358818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.358818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.442003 (E_RNA) where: Base-Base interactions energy: -336.665 where: short stacking energy: -121.803 Base-Backbone interact. energy: 0.933 local terms energy: -138.709117 where: bonds (distance) C4'-P energy: -27.058 bonds (distance) P-C4' energy: -25.692 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -38.749 Dist. restrs. and SS energy: 3.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -380.348877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.348877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.629639 (E_RNA) where: Base-Base interactions energy: -263.506 where: short stacking energy: -96.483 Base-Backbone interact. energy: -0.735 local terms energy: -128.567600 where: bonds (distance) C4'-P energy: -27.725 bonds (distance) P-C4' energy: -27.768 flat angles C4'-P-C4' energy: -25.674 flat angles P-C4'-P energy: -22.039 tors. eta vs tors. theta energy: -25.362 Dist. restrs. and SS energy: 12.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.179 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -351.493875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.493875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.168096 (E_RNA) where: Base-Base interactions energy: -259.194 where: short stacking energy: -88.617 Base-Backbone interact. energy: 2.062 local terms energy: -105.035464 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -16.427 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -10.882 tors. eta vs tors. theta energy: -28.184 Dist. restrs. and SS energy: 10.674 (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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -575.797760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.797760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.884422 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -162.586 Base-Backbone interact. energy: -0.000 local terms energy: -159.671820 where: bonds (distance) C4'-P energy: -27.258 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -30.610 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -48.772 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -561.443244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.443244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.069890 (E_RNA) where: Base-Base interactions energy: -396.840 where: short stacking energy: -151.674 Base-Backbone interact. energy: -0.002 local terms energy: -165.228122 where: bonds (distance) C4'-P energy: -33.500 bonds (distance) P-C4' energy: -32.123 flat angles C4'-P-C4' energy: -30.347 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -49.473 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: 2 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -520.313894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.313894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.716131 (E_RNA) where: Base-Base interactions energy: -381.082 where: short stacking energy: -144.699 Base-Backbone interact. energy: 2.396 local terms energy: -144.030423 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -20.946 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -24.993 tors. eta vs tors. theta energy: -40.001 Dist. restrs. and SS energy: 2.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -505.067405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.067405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.800803 (E_RNA) where: Base-Base interactions energy: -363.809 where: short stacking energy: -134.400 Base-Backbone interact. energy: -0.325 local terms energy: -147.665950 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.479 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 6.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -489.218290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.218290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.751624 (E_RNA) where: Base-Base interactions energy: -359.099 where: short stacking energy: -134.071 Base-Backbone interact. energy: 0.354 local terms energy: -132.006746 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -23.489 flat angles C4'-P-C4' energy: -26.665 flat angles P-C4'-P energy: -18.924 tors. eta vs tors. theta energy: -38.923 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -484.298971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.298971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.029977 (E_RNA) where: Base-Base interactions energy: -348.791 where: short stacking energy: -126.492 Base-Backbone interact. energy: 0.139 local terms energy: -138.377743 where: bonds (distance) C4'-P energy: -28.230 bonds (distance) P-C4' energy: -17.593 flat angles C4'-P-C4' energy: -30.236 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -37.872 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: 7, replica: 7 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -478.844747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.844747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.481712 (E_RNA) where: Base-Base interactions energy: -347.683 where: short stacking energy: -125.190 Base-Backbone interact. energy: -0.850 local terms energy: -132.949434 where: bonds (distance) C4'-P energy: -16.385 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -21.875 tors. eta vs tors. theta energy: -37.566 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -472.001409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.001409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.492426 (E_RNA) where: Base-Base interactions energy: -351.484 where: short stacking energy: -120.622 Base-Backbone interact. energy: -0.882 local terms energy: -121.126901 where: bonds (distance) C4'-P energy: -22.923 bonds (distance) P-C4' energy: -13.775 flat angles C4'-P-C4' energy: -24.845 flat angles P-C4'-P energy: -20.296 tors. eta vs tors. theta energy: -39.288 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -386.538584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.538584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.464273 (E_RNA) where: Base-Base interactions energy: -285.516 where: short stacking energy: -85.554 Base-Backbone interact. energy: -0.588 local terms energy: -108.312739 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -30.147 flat angles C4'-P-C4' energy: -20.418 flat angles P-C4'-P energy: -6.619 tors. eta vs tors. theta energy: -25.927 Dist. restrs. and SS energy: 6.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.952 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -343.679610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.679610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.025185 (E_RNA) where: Base-Base interactions energy: -247.771 where: short stacking energy: -101.905 Base-Backbone interact. energy: -1.058 local terms energy: -114.195762 where: bonds (distance) C4'-P energy: -13.517 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -24.907 flat angles P-C4'-P energy: -17.571 tors. eta vs tors. theta energy: -31.664 Dist. restrs. and SS energy: 19.346 (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: 102 Temperature: 0.900000 Total energy: -569.371561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.371561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.278893 (E_RNA) where: Base-Base interactions energy: -403.380 where: short stacking energy: -156.459 Base-Backbone interact. energy: -0.238 local terms energy: -166.660330 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -27.998 flat angles C4'-P-C4' energy: -32.487 flat angles P-C4'-P energy: -24.436 tors. eta vs tors. theta energy: -50.679 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: 2, replica: 1 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -563.865991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.865991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.960314 (E_RNA) where: Base-Base interactions energy: -407.185 where: short stacking energy: -154.894 Base-Backbone interact. energy: -0.000 local terms energy: -156.774678 where: bonds (distance) C4'-P energy: -23.146 bonds (distance) P-C4' energy: -29.499 flat angles C4'-P-C4' energy: -35.493 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -513.303471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.303471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.742099 (E_RNA) where: Base-Base interactions energy: -372.202 where: short stacking energy: -134.826 Base-Backbone interact. energy: 0.853 local terms energy: -142.392953 where: bonds (distance) C4'-P energy: -25.017 bonds (distance) P-C4' energy: -21.847 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -24.442 tors. eta vs tors. theta energy: -40.708 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: 2 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -517.536898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.536898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.799349 (E_RNA) where: Base-Base interactions energy: -376.513 where: short stacking energy: -139.199 Base-Backbone interact. energy: 0.171 local terms energy: -141.457399 where: bonds (distance) C4'-P energy: -26.319 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -22.102 tors. eta vs tors. theta energy: -38.801 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -494.772533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.772533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.751988 (E_RNA) where: Base-Base interactions energy: -354.485 where: short stacking energy: -124.834 Base-Backbone interact. energy: 2.372 local terms energy: -146.638865 where: bonds (distance) C4'-P energy: -26.494 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -38.946 Dist. restrs. and SS energy: 3.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -472.352552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.352552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.403889 (E_RNA) where: Base-Base interactions energy: -348.928 where: short stacking energy: -126.444 Base-Backbone interact. energy: -0.316 local terms energy: -124.159839 where: bonds (distance) C4'-P energy: -21.589 bonds (distance) P-C4' energy: -21.741 flat angles C4'-P-C4' energy: -24.611 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -35.428 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: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -476.009278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.009278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.108053 (E_RNA) where: Base-Base interactions energy: -347.915 where: short stacking energy: -131.104 Base-Backbone interact. energy: 2.035 local terms energy: -131.227209 where: bonds (distance) C4'-P energy: -20.395 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -23.583 flat angles P-C4'-P energy: -19.390 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -474.502471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.502471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.130694 (E_RNA) where: Base-Base interactions energy: -351.566 where: short stacking energy: -128.957 Base-Backbone interact. energy: -0.570 local terms energy: -126.994160 where: bonds (distance) C4'-P energy: -15.316 bonds (distance) P-C4' energy: -22.716 flat angles C4'-P-C4' energy: -29.138 flat angles P-C4'-P energy: -22.334 tors. eta vs tors. theta energy: -37.490 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -349.355594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.355594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.829327 (E_RNA) where: Base-Base interactions energy: -257.781 where: short stacking energy: -98.052 Base-Backbone interact. energy: -1.251 local terms energy: -107.797288 where: bonds (distance) C4'-P energy: -26.790 bonds (distance) P-C4' energy: -20.548 flat angles C4'-P-C4' energy: -20.543 flat angles P-C4'-P energy: -14.707 tors. eta vs tors. theta energy: -25.209 Dist. restrs. and SS energy: 17.474 (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: 8 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -349.636812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.636812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.026756 (E_RNA) where: Base-Base interactions energy: -249.626 where: short stacking energy: -88.813 Base-Backbone interact. energy: -0.419 local terms energy: -104.982272 where: bonds (distance) C4'-P energy: -32.179 bonds (distance) P-C4' energy: -22.970 flat angles C4'-P-C4' energy: -23.159 flat angles P-C4'-P energy: -5.632 tors. eta vs tors. theta energy: -21.041 Dist. restrs. and SS energy: 5.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -570.380098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.380098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.416001 (E_RNA) where: Base-Base interactions energy: -407.478 where: short stacking energy: -155.319 Base-Backbone interact. energy: -0.001 local terms energy: -163.937375 where: bonds (distance) C4'-P energy: -33.433 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -30.053 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -52.098 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -559.094941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.094941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.538191 (E_RNA) where: Base-Base interactions energy: -397.689 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.000 local terms energy: -161.848379 where: bonds (distance) C4'-P energy: -34.481 bonds (distance) P-C4' energy: -22.409 flat angles C4'-P-C4' energy: -31.480 flat angles P-C4'-P energy: -25.066 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -519.783209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.783209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.073768 (E_RNA) where: Base-Base interactions energy: -375.197 where: short stacking energy: -139.036 Base-Backbone interact. energy: 0.834 local terms energy: -145.710724 where: bonds (distance) C4'-P energy: -23.370 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -21.916 tors. eta vs tors. theta energy: -43.366 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -498.950866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.950866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.422663 (E_RNA) where: Base-Base interactions energy: -356.910 where: short stacking energy: -128.270 Base-Backbone interact. energy: 0.822 local terms energy: -143.334910 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -25.482 flat angles C4'-P-C4' energy: -32.070 flat angles P-C4'-P energy: -25.139 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -492.266428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.266428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.305716 (E_RNA) where: Base-Base interactions energy: -357.639 where: short stacking energy: -135.704 Base-Backbone interact. energy: 0.059 local terms energy: -135.725497 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -19.464 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -20.169 tors. eta vs tors. theta energy: -39.091 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -486.893300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.893300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.809564 (E_RNA) where: Base-Base interactions energy: -351.629 where: short stacking energy: -124.906 Base-Backbone interact. energy: -1.316 local terms energy: -136.864830 where: bonds (distance) C4'-P energy: -25.037 bonds (distance) P-C4' energy: -23.360 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -38.514 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: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -469.637628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.637628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.889990 (E_RNA) where: Base-Base interactions energy: -345.756 where: short stacking energy: -130.485 Base-Backbone interact. energy: -0.174 local terms energy: -125.959823 where: bonds (distance) C4'-P energy: -19.999 bonds (distance) P-C4' energy: -14.337 flat angles C4'-P-C4' energy: -30.437 flat angles P-C4'-P energy: -22.954 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -476.853199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.853199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.466099 (E_RNA) where: Base-Base interactions energy: -345.164 where: short stacking energy: -127.515 Base-Backbone interact. energy: -1.398 local terms energy: -131.904331 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -18.162 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -20.262 tors. eta vs tors. theta energy: -37.135 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -374.773400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.773400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.071215 (E_RNA) where: Base-Base interactions energy: -275.624 where: short stacking energy: -90.667 Base-Backbone interact. energy: 1.575 local terms energy: -111.022662 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -24.335 flat angles C4'-P-C4' energy: -21.807 flat angles P-C4'-P energy: -14.659 tors. eta vs tors. theta energy: -30.806 Dist. restrs. and SS energy: 10.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -357.653558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.653558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.024709 (E_RNA) where: Base-Base interactions energy: -246.892 where: short stacking energy: -71.575 Base-Backbone interact. energy: 2.776 local terms energy: -119.909539 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -27.419 Dist. restrs. and SS energy: 6.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -571.161050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.161050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.692854 (E_RNA) where: Base-Base interactions energy: -401.732 where: short stacking energy: -158.396 Base-Backbone interact. energy: -0.003 local terms energy: -169.957592 where: bonds (distance) C4'-P energy: -30.540 bonds (distance) P-C4' energy: -33.494 flat angles C4'-P-C4' energy: -30.387 flat angles P-C4'-P energy: -24.689 tors. eta vs tors. theta energy: -50.848 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: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -556.085707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.085707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.303132 (E_RNA) where: Base-Base interactions energy: -408.543 where: short stacking energy: -158.555 Base-Backbone interact. energy: -0.591 local terms energy: -147.169409 where: bonds (distance) C4'-P energy: -21.964 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -31.300 flat angles P-C4'-P energy: -21.623 tors. eta vs tors. theta energy: -47.425 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: 2 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -525.378457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.378457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.000475 (E_RNA) where: Base-Base interactions energy: -380.723 where: short stacking energy: -136.579 Base-Backbone interact. energy: 1.317 local terms energy: -146.594787 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -29.082 flat angles C4'-P-C4' energy: -28.004 flat angles P-C4'-P energy: -27.002 tors. eta vs tors. theta energy: -39.442 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -501.424213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.424213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.712296 (E_RNA) where: Base-Base interactions energy: -356.679 where: short stacking energy: -131.426 Base-Backbone interact. energy: 0.808 local terms energy: -146.842085 where: bonds (distance) C4'-P energy: -25.436 bonds (distance) P-C4' energy: -29.462 flat angles C4'-P-C4' energy: -28.623 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -41.308 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: 5, replica: 5 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -498.870712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.870712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.097460 (E_RNA) where: Base-Base interactions energy: -352.320 where: short stacking energy: -134.080 Base-Backbone interact. energy: 0.154 local terms energy: -150.931491 where: bonds (distance) C4'-P energy: -25.881 bonds (distance) P-C4' energy: -27.751 flat angles C4'-P-C4' energy: -33.108 flat angles P-C4'-P energy: -23.813 tors. eta vs tors. theta energy: -40.378 Dist. restrs. and SS energy: 4.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -484.156769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.156769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.568793 (E_RNA) where: Base-Base interactions energy: -352.407 where: short stacking energy: -125.763 Base-Backbone interact. energy: 0.469 local terms energy: -135.630552 where: bonds (distance) C4'-P energy: -22.835 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -29.563 flat angles P-C4'-P energy: -18.404 tors. eta vs tors. theta energy: -37.987 Dist. restrs. and SS energy: 3.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -476.159243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.159243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.226634 (E_RNA) where: Base-Base interactions energy: -342.867 where: short stacking energy: -128.059 Base-Backbone interact. energy: -0.635 local terms energy: -136.724763 where: bonds (distance) C4'-P energy: -25.537 bonds (distance) P-C4' energy: -20.906 flat angles C4'-P-C4' energy: -30.328 flat angles P-C4'-P energy: -22.130 tors. eta vs tors. theta energy: -37.824 Dist. restrs. and SS energy: 4.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -470.732629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.732629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.446970 (E_RNA) where: Base-Base interactions energy: -349.425 where: short stacking energy: -123.263 Base-Backbone interact. energy: 0.447 local terms energy: -125.469087 where: bonds (distance) C4'-P energy: -18.789 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -12.437 tors. eta vs tors. theta energy: -41.377 Dist. restrs. and SS energy: 3.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -363.316723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.316723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.167329 (E_RNA) where: Base-Base interactions energy: -263.508 where: short stacking energy: -77.369 Base-Backbone interact. energy: 0.445 local terms energy: -105.605883 where: bonds (distance) C4'-P energy: -20.150 bonds (distance) P-C4' energy: -17.628 flat angles C4'-P-C4' energy: -27.834 flat angles P-C4'-P energy: -15.862 tors. eta vs tors. theta energy: -24.131 Dist. restrs. and SS energy: 4.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.501 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -384.276781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.276781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.351107 (E_RNA) where: Base-Base interactions energy: -271.980 where: short stacking energy: -85.275 Base-Backbone interact. energy: 3.805 local terms energy: -125.175733 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -25.744 flat angles C4'-P-C4' energy: -26.596 flat angles P-C4'-P energy: -16.997 tors. eta vs tors. theta energy: -30.610 Dist. restrs. and SS energy: 9.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -576.762263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.762263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.075355 (E_RNA) where: Base-Base interactions energy: -403.093 where: short stacking energy: -158.832 Base-Backbone interact. energy: -0.000 local terms energy: -173.981913 where: bonds (distance) C4'-P energy: -31.166 bonds (distance) P-C4' energy: -31.121 flat angles C4'-P-C4' energy: -33.521 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -552.061229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.061229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.520623 (E_RNA) where: Base-Base interactions energy: -398.073 where: short stacking energy: -152.643 Base-Backbone interact. energy: -0.007 local terms energy: -154.440064 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -26.061 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -50.008 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -518.139987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.139987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.065022 (E_RNA) where: Base-Base interactions energy: -376.729 where: short stacking energy: -134.161 Base-Backbone interact. energy: -0.886 local terms energy: -141.450123 where: bonds (distance) C4'-P energy: -27.373 bonds (distance) P-C4' energy: -24.516 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.845 tors. eta vs tors. theta energy: -37.626 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: 4, replica: 5 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -491.299689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.299689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.600270 (E_RNA) where: Base-Base interactions energy: -349.751 where: short stacking energy: -133.170 Base-Backbone interact. energy: -0.596 local terms energy: -146.253718 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -25.880 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -23.321 tors. eta vs tors. theta energy: -40.624 Dist. restrs. and SS energy: 5.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -490.957607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.957607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.093621 (E_RNA) where: Base-Base interactions energy: -364.629 where: short stacking energy: -127.068 Base-Backbone interact. energy: -0.659 local terms energy: -128.805698 where: bonds (distance) C4'-P energy: -19.558 bonds (distance) P-C4' energy: -23.877 flat angles C4'-P-C4' energy: -28.818 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -37.620 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -480.738827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.738827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.452220 (E_RNA) where: Base-Base interactions energy: -355.190 where: short stacking energy: -129.268 Base-Backbone interact. energy: -0.300 local terms energy: -125.962403 where: bonds (distance) C4'-P energy: -22.574 bonds (distance) P-C4' energy: -23.290 flat angles C4'-P-C4' energy: -27.049 flat angles P-C4'-P energy: -15.256 tors. eta vs tors. theta energy: -37.793 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -493.222890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.222890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.714637 (E_RNA) where: Base-Base interactions energy: -360.006 where: short stacking energy: -129.653 Base-Backbone interact. energy: 1.108 local terms energy: -134.817037 where: bonds (distance) C4'-P energy: -21.898 bonds (distance) P-C4' energy: -23.353 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -41.596 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -490.034363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.034363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.901678 (E_RNA) where: Base-Base interactions energy: -349.167 where: short stacking energy: -127.782 Base-Backbone interact. energy: -0.365 local terms energy: -142.370439 where: bonds (distance) C4'-P energy: -23.064 bonds (distance) P-C4' energy: -28.852 flat angles C4'-P-C4' energy: -25.852 flat angles P-C4'-P energy: -26.216 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.867 (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: 8 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -382.363259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.363259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.150211 (E_RNA) where: Base-Base interactions energy: -283.644 where: short stacking energy: -102.828 Base-Backbone interact. energy: 0.378 local terms energy: -109.884418 where: bonds (distance) C4'-P energy: -18.927 bonds (distance) P-C4' energy: -21.376 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -12.042 tors. eta vs tors. theta energy: -28.638 Dist. restrs. and SS energy: 10.787 (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: 9 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -342.762606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.762606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.247560 (E_RNA) where: Base-Base interactions energy: -257.181 where: short stacking energy: -87.678 Base-Backbone interact. energy: -1.592 local terms energy: -101.474374 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -26.429 flat angles C4'-P-C4' energy: -16.028 flat angles P-C4'-P energy: -8.324 tors. eta vs tors. theta energy: -24.857 Dist. restrs. and SS energy: 17.485 (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: 1 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -562.793175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.793175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.129239 (E_RNA) where: Base-Base interactions energy: -407.959 where: short stacking energy: -157.270 Base-Backbone interact. energy: 0.200 local terms energy: -155.370425 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -30.728 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -49.415 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -562.701992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.701992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.276314 (E_RNA) where: Base-Base interactions energy: -401.166 where: short stacking energy: -150.303 Base-Backbone interact. energy: -0.002 local terms energy: -162.108981 where: bonds (distance) C4'-P energy: -28.735 bonds (distance) P-C4' energy: -27.597 flat angles C4'-P-C4' energy: -28.653 flat angles P-C4'-P energy: -26.760 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -512.676355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.676355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.912771 (E_RNA) where: Base-Base interactions energy: -364.390 where: short stacking energy: -128.020 Base-Backbone interact. energy: 0.801 local terms energy: -151.323395 where: bonds (distance) C4'-P energy: -28.186 bonds (distance) P-C4' energy: -28.128 flat angles C4'-P-C4' energy: -34.625 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -38.244 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: 4, replica: 2 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -497.769235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.769235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.193579 (E_RNA) where: Base-Base interactions energy: -370.693 where: short stacking energy: -132.110 Base-Backbone interact. energy: 2.228 local terms energy: -131.728352 where: bonds (distance) C4'-P energy: -19.358 bonds (distance) P-C4' energy: -25.580 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -18.989 tors. eta vs tors. theta energy: -38.337 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: 5, replica: 3 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -498.364103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.364103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.181818 (E_RNA) where: Base-Base interactions energy: -353.671 where: short stacking energy: -120.584 Base-Backbone interact. energy: 0.257 local terms energy: -146.767029 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -25.811 flat angles C4'-P-C4' energy: -28.164 flat angles P-C4'-P energy: -24.617 tors. eta vs tors. theta energy: -38.185 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: 6, replica: 7 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -501.395768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.395768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.459827 (E_RNA) where: Base-Base interactions energy: -365.214 where: short stacking energy: -133.942 Base-Backbone interact. energy: -0.471 local terms energy: -136.774818 where: bonds (distance) C4'-P energy: -25.456 bonds (distance) P-C4' energy: -14.074 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -39.954 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: 6 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -480.546313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.546313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.698094 (E_RNA) where: Base-Base interactions energy: -345.790 where: short stacking energy: -130.832 Base-Backbone interact. energy: 3.440 local terms energy: -139.348084 where: bonds (distance) C4'-P energy: -27.495 bonds (distance) P-C4' energy: -21.414 flat angles C4'-P-C4' energy: -27.868 flat angles P-C4'-P energy: -22.631 tors. eta vs tors. theta energy: -39.940 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -466.997691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.997691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.011255 (E_RNA) where: Base-Base interactions energy: -350.962 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.233 local terms energy: -118.816938 where: bonds (distance) C4'-P energy: -18.655 bonds (distance) P-C4' energy: -19.690 flat angles C4'-P-C4' energy: -27.597 flat angles P-C4'-P energy: -16.439 tors. eta vs tors. theta energy: -36.436 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -400.897016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.897016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.765618 (E_RNA) where: Base-Base interactions energy: -282.622 where: short stacking energy: -99.648 Base-Backbone interact. energy: -0.265 local terms energy: -123.879421 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -25.399 flat angles C4'-P-C4' energy: -31.817 flat angles P-C4'-P energy: -16.128 tors. eta vs tors. theta energy: -28.706 Dist. restrs. and SS energy: 5.869 (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: 9 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -344.035441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.035441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.003163 (E_RNA) where: Base-Base interactions energy: -251.081 where: short stacking energy: -88.212 Base-Backbone interact. energy: 0.063 local terms energy: -107.985033 where: bonds (distance) C4'-P energy: -23.545 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -18.852 flat angles P-C4'-P energy: -12.352 tors. eta vs tors. theta energy: -24.049 Dist. restrs. and SS energy: 14.968 (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: 107 Temperature: 0.900000 Total energy: -555.118553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.118553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.380243 (E_RNA) where: Base-Base interactions energy: -407.513 where: short stacking energy: -154.775 Base-Backbone interact. energy: -0.016 local terms energy: -147.850683 where: bonds (distance) C4'-P energy: -18.688 bonds (distance) P-C4' energy: -32.062 flat angles C4'-P-C4' energy: -26.331 flat angles P-C4'-P energy: -23.741 tors. eta vs tors. theta energy: -47.028 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -557.664579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.664579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.782610 (E_RNA) where: Base-Base interactions energy: -402.853 where: short stacking energy: -157.749 Base-Backbone interact. energy: -0.000 local terms energy: -154.929151 where: bonds (distance) C4'-P energy: -24.952 bonds (distance) P-C4' energy: -22.681 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -519.164142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.164142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.531881 (E_RNA) where: Base-Base interactions energy: -376.085 where: short stacking energy: -137.527 Base-Backbone interact. energy: 0.026 local terms energy: -145.472817 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -28.821 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -21.754 tors. eta vs tors. theta energy: -36.695 Dist. restrs. and SS energy: 2.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -504.522674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.522674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.432396 (E_RNA) where: Base-Base interactions energy: -359.284 where: short stacking energy: -129.127 Base-Backbone interact. energy: -0.346 local terms energy: -145.801753 where: bonds (distance) C4'-P energy: -23.514 bonds (distance) P-C4' energy: -29.090 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -40.762 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -494.290456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.290456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.727956 (E_RNA) where: Base-Base interactions energy: -357.957 where: short stacking energy: -127.499 Base-Backbone interact. energy: 0.174 local terms energy: -138.944519 where: bonds (distance) C4'-P energy: -24.745 bonds (distance) P-C4' energy: -26.498 flat angles C4'-P-C4' energy: -28.380 flat angles P-C4'-P energy: -18.047 tors. eta vs tors. theta energy: -41.274 Dist. restrs. and SS energy: 2.438 (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: 7 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -493.926017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.926017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.555467 (E_RNA) where: Base-Base interactions energy: -353.542 where: short stacking energy: -122.715 Base-Backbone interact. energy: 1.382 local terms energy: -142.395443 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -26.516 flat angles C4'-P-C4' energy: -24.807 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -41.392 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -481.642220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.642220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.706797 (E_RNA) where: Base-Base interactions energy: -365.700 where: short stacking energy: -136.136 Base-Backbone interact. energy: 5.595 local terms energy: -122.602444 where: bonds (distance) C4'-P energy: -18.642 bonds (distance) P-C4' energy: -15.061 flat angles C4'-P-C4' energy: -28.046 flat angles P-C4'-P energy: -21.035 tors. eta vs tors. theta energy: -39.818 Dist. restrs. and SS energy: 1.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -473.107749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.107749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.564716 (E_RNA) where: Base-Base interactions energy: -340.998 where: short stacking energy: -117.834 Base-Backbone interact. energy: -0.723 local terms energy: -132.844378 where: bonds (distance) C4'-P energy: -27.921 bonds (distance) P-C4' energy: -28.154 flat angles C4'-P-C4' energy: -24.635 flat angles P-C4'-P energy: -12.106 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -411.186946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.186946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.841759 (E_RNA) where: Base-Base interactions energy: -299.467 where: short stacking energy: -102.393 Base-Backbone interact. energy: -1.449 local terms energy: -112.925939 where: bonds (distance) C4'-P energy: -21.531 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -14.753 tors. eta vs tors. theta energy: -25.444 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -367.246731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.246731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.886605 (E_RNA) where: Base-Base interactions energy: -273.235 where: short stacking energy: -102.898 Base-Backbone interact. energy: -0.662 local terms energy: -102.989509 where: bonds (distance) C4'-P energy: -19.911 bonds (distance) P-C4' energy: -17.354 flat angles C4'-P-C4' energy: -20.830 flat angles P-C4'-P energy: -18.778 tors. eta vs tors. theta energy: -26.117 Dist. restrs. and SS energy: 9.640 (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: 1 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -553.427985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.427985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.720542 (E_RNA) where: Base-Base interactions energy: -387.095 where: short stacking energy: -149.554 Base-Backbone interact. energy: 0.696 local terms energy: -167.322183 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -33.555 flat angles C4'-P-C4' energy: -31.038 flat angles P-C4'-P energy: -20.549 tors. eta vs tors. theta energy: -48.221 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: 4 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -565.945200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.945200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.176415 (E_RNA) where: Base-Base interactions energy: -400.380 where: short stacking energy: -151.086 Base-Backbone interact. energy: -0.002 local terms energy: -165.794324 where: bonds (distance) C4'-P energy: -24.350 bonds (distance) P-C4' energy: -32.467 flat angles C4'-P-C4' energy: -33.778 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -51.515 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: 5 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -514.066036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.066036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.457133 (E_RNA) where: Base-Base interactions energy: -381.022 where: short stacking energy: -136.614 Base-Backbone interact. energy: 2.546 local terms energy: -135.980912 where: bonds (distance) C4'-P energy: -25.544 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -28.414 flat angles P-C4'-P energy: -17.774 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -506.118766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.118766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.215555 (E_RNA) where: Base-Base interactions energy: -358.137 where: short stacking energy: -132.604 Base-Backbone interact. energy: 1.422 local terms energy: -151.500188 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -25.385 flat angles P-C4'-P energy: -26.203 tors. eta vs tors. theta energy: -41.414 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -517.326944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.326944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.734940 (E_RNA) where: Base-Base interactions energy: -370.469 where: short stacking energy: -132.096 Base-Backbone interact. energy: -0.081 local terms energy: -147.184529 where: bonds (distance) C4'-P energy: -27.172 bonds (distance) P-C4' energy: -27.278 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -42.339 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: 7 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -506.642954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.642954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.051357 (E_RNA) where: Base-Base interactions energy: -373.789 where: short stacking energy: -137.261 Base-Backbone interact. energy: 1.606 local terms energy: -134.943990 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -22.998 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -14.510 tors. eta vs tors. theta energy: -41.889 Dist. restrs. and SS energy: 0.408 (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: 10 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -484.708343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.708343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.132332 (E_RNA) where: Base-Base interactions energy: -365.398 where: short stacking energy: -129.838 Base-Backbone interact. energy: -1.083 local terms energy: -118.650700 where: bonds (distance) C4'-P energy: -14.431 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -24.730 flat angles P-C4'-P energy: -13.490 tors. eta vs tors. theta energy: -37.633 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: 8, replica: 6 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -468.392075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.392075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.853710 (E_RNA) where: Base-Base interactions energy: -338.657 where: short stacking energy: -125.088 Base-Backbone interact. energy: -0.785 local terms energy: -133.411390 where: bonds (distance) C4'-P energy: -20.919 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -25.981 flat angles P-C4'-P energy: -19.290 tors. eta vs tors. theta energy: -38.016 Dist. restrs. and SS energy: 4.462 (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: 8 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -406.626258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.626258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.480374 (E_RNA) where: Base-Base interactions energy: -311.872 where: short stacking energy: -109.146 Base-Backbone interact. energy: 2.001 local terms energy: -97.608785 where: bonds (distance) C4'-P energy: -21.867 bonds (distance) P-C4' energy: -12.894 flat angles C4'-P-C4' energy: -23.878 flat angles P-C4'-P energy: -13.942 tors. eta vs tors. theta energy: -25.028 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: 10, replica: 9 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -353.160309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.160309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.402059 (E_RNA) where: Base-Base interactions energy: -264.577 where: short stacking energy: -96.068 Base-Backbone interact. energy: 0.625 local terms energy: -104.449742 where: bonds (distance) C4'-P energy: -27.515 bonds (distance) P-C4' energy: -17.848 flat angles C4'-P-C4' energy: -23.107 flat angles P-C4'-P energy: -12.715 tors. eta vs tors. theta energy: -23.265 Dist. restrs. and SS energy: 15.242 (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: 1 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -555.726980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.726980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.794577 (E_RNA) where: Base-Base interactions energy: -402.003 where: short stacking energy: -149.043 Base-Backbone interact. energy: -0.022 local terms energy: -154.769244 where: bonds (distance) C4'-P energy: -29.444 bonds (distance) P-C4' energy: -26.444 flat angles C4'-P-C4' energy: -28.010 flat angles P-C4'-P energy: -23.163 tors. eta vs tors. theta energy: -47.707 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -559.389734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.389734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.555141 (E_RNA) where: Base-Base interactions energy: -410.547 where: short stacking energy: -160.310 Base-Backbone interact. energy: -0.158 local terms energy: -148.850589 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -28.124 flat angles C4'-P-C4' energy: -30.459 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.572 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: 5 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -515.405578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.405578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.231302 (E_RNA) where: Base-Base interactions energy: -365.859 where: short stacking energy: -132.211 Base-Backbone interact. energy: -0.412 local terms energy: -149.960954 where: bonds (distance) C4'-P energy: -23.130 bonds (distance) P-C4' energy: -30.535 flat angles C4'-P-C4' energy: -32.372 flat angles P-C4'-P energy: -22.730 tors. eta vs tors. theta energy: -41.194 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -510.789730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.789730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.719897 (E_RNA) where: Base-Base interactions energy: -361.555 where: short stacking energy: -132.163 Base-Backbone interact. energy: -0.655 local terms energy: -149.509896 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -27.041 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -42.874 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: 5, replica: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -499.142069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.142069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.609289 (E_RNA) where: Base-Base interactions energy: -356.722 where: short stacking energy: -136.149 Base-Backbone interact. energy: -0.309 local terms energy: -142.578341 where: bonds (distance) C4'-P energy: -21.506 bonds (distance) P-C4' energy: -29.661 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -21.486 tors. eta vs tors. theta energy: -40.828 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: 10 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -492.813983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.813983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.040649 (E_RNA) where: Base-Base interactions energy: -351.303 where: short stacking energy: -127.214 Base-Backbone interact. energy: 1.851 local terms energy: -145.588508 where: bonds (distance) C4'-P energy: -25.171 bonds (distance) P-C4' energy: -27.078 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -40.950 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -494.906093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.906093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.008684 (E_RNA) where: Base-Base interactions energy: -360.386 where: short stacking energy: -137.348 Base-Backbone interact. energy: -1.153 local terms energy: -135.469629 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -25.873 flat angles C4'-P-C4' energy: -28.306 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -38.675 Dist. restrs. and SS energy: 2.103 (S_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: 109 Temperature: 1.250000 Total energy: -464.009368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.009368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.288002 (E_RNA) where: Base-Base interactions energy: -341.057 where: short stacking energy: -124.542 Base-Backbone interact. energy: -0.433 local terms energy: -123.798781 where: bonds (distance) C4'-P energy: -22.072 bonds (distance) P-C4' energy: -23.860 flat angles C4'-P-C4' energy: -22.022 flat angles P-C4'-P energy: -18.388 tors. eta vs tors. theta energy: -37.456 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: 9, replica: 8 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -408.976810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.976810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.531995 (E_RNA) where: Base-Base interactions energy: -297.752 where: short stacking energy: -107.803 Base-Backbone interact. energy: -0.102 local terms energy: -115.678213 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -21.946 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -11.687 tors. eta vs tors. theta energy: -28.315 Dist. restrs. and SS energy: 4.555 (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: 9 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -341.983777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.983777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.040303 (E_RNA) where: Base-Base interactions energy: -246.624 where: short stacking energy: -85.133 Base-Backbone interact. energy: 4.266 local terms energy: -112.682380 where: bonds (distance) C4'-P energy: -27.323 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -21.187 flat angles P-C4'-P energy: -18.922 tors. eta vs tors. theta energy: -21.703 Dist. restrs. and SS energy: 13.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -560.720928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.720928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.829072 (E_RNA) where: Base-Base interactions energy: -407.433 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.002 local terms energy: -153.394011 where: bonds (distance) C4'-P energy: -30.282 bonds (distance) P-C4' energy: -25.532 flat angles C4'-P-C4' energy: -26.034 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -47.386 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -548.842247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.842247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.190186 (E_RNA) where: Base-Base interactions energy: -395.361 where: short stacking energy: -152.679 Base-Backbone interact. energy: -0.421 local terms energy: -153.408023 where: bonds (distance) C4'-P energy: -25.736 bonds (distance) P-C4' energy: -23.642 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -22.935 tors. eta vs tors. theta energy: -48.827 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -510.354224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.354224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.551034 (E_RNA) where: Base-Base interactions energy: -366.171 where: short stacking energy: -134.507 Base-Backbone interact. energy: -0.121 local terms energy: -147.259323 where: bonds (distance) C4'-P energy: -23.900 bonds (distance) P-C4' energy: -25.958 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -24.487 tors. eta vs tors. theta energy: -39.913 Dist. restrs. and SS energy: 3.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -501.015040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.015040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.277117 (E_RNA) where: Base-Base interactions energy: -360.864 where: short stacking energy: -134.123 Base-Backbone interact. energy: -0.719 local terms energy: -140.693916 where: bonds (distance) C4'-P energy: -28.554 bonds (distance) P-C4' energy: -21.987 flat angles C4'-P-C4' energy: -28.193 flat angles P-C4'-P energy: -22.630 tors. eta vs tors. theta energy: -39.329 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -502.801905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.801905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.328509 (E_RNA) where: Base-Base interactions energy: -369.147 where: short stacking energy: -132.739 Base-Backbone interact. energy: 1.100 local terms energy: -136.281557 where: bonds (distance) C4'-P energy: -24.335 bonds (distance) P-C4' energy: -27.637 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -12.231 tors. eta vs tors. theta energy: -42.729 Dist. restrs. and SS energy: 1.527 (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: 3 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -503.889963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.889963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.605417 (E_RNA) where: Base-Base interactions energy: -360.231 where: short stacking energy: -132.174 Base-Backbone interact. energy: -1.509 local terms energy: -142.865036 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -23.234 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -40.035 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: 7 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -489.613024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.613024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.751379 (E_RNA) where: Base-Base interactions energy: -351.764 where: short stacking energy: -131.528 Base-Backbone interact. energy: -1.369 local terms energy: -138.619009 where: bonds (distance) C4'-P energy: -20.557 bonds (distance) P-C4' energy: -29.834 flat angles C4'-P-C4' energy: -27.466 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -39.698 Dist. restrs. and SS energy: 2.138 (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: 6 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -454.079807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.079807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.187292 (E_RNA) where: Base-Base interactions energy: -328.855 where: short stacking energy: -118.313 Base-Backbone interact. energy: -0.797 local terms energy: -127.536034 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -21.517 flat angles C4'-P-C4' energy: -27.893 flat angles P-C4'-P energy: -14.290 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -418.276117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.276117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.807293 (E_RNA) where: Base-Base interactions energy: -313.092 where: short stacking energy: -109.656 Base-Backbone interact. energy: 2.665 local terms energy: -111.380557 where: bonds (distance) C4'-P energy: -19.370 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -28.070 flat angles P-C4'-P energy: -14.500 tors. eta vs tors. theta energy: -26.628 Dist. restrs. and SS energy: 3.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -344.069791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.069791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.226875 (E_RNA) where: Base-Base interactions energy: -263.747 where: short stacking energy: -95.465 Base-Backbone interact. energy: -0.442 local terms energy: -94.037649 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -22.361 flat angles C4'-P-C4' energy: -17.386 flat angles P-C4'-P energy: -6.194 tors. eta vs tors. theta energy: -25.290 Dist. restrs. and SS energy: 14.157 (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: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -562.452235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.452235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.761942 (E_RNA) where: Base-Base interactions energy: -396.869 where: short stacking energy: -151.907 Base-Backbone interact. energy: -0.001 local terms energy: -165.892074 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -32.099 flat angles C4'-P-C4' energy: -30.217 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -49.520 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: 111 Temperature: 0.950000 Total energy: -554.369392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.369392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.659588 (E_RNA) where: Base-Base interactions energy: -394.856 where: short stacking energy: -153.101 Base-Backbone interact. energy: -0.003 local terms energy: -159.800391 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -48.542 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -527.620223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.620223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.835678 (E_RNA) where: Base-Base interactions energy: -378.522 where: short stacking energy: -134.620 Base-Backbone interact. energy: 0.187 local terms energy: -150.500323 where: bonds (distance) C4'-P energy: -28.318 bonds (distance) P-C4' energy: -24.937 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -24.529 tors. eta vs tors. theta energy: -42.446 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: 4, replica: 5 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -506.308702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.308702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.561545 (E_RNA) where: Base-Base interactions energy: -366.821 where: short stacking energy: -136.356 Base-Backbone interact. energy: -0.656 local terms energy: -139.084144 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -28.811 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -38.032 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: 10 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -505.282328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.282328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.499962 (E_RNA) where: Base-Base interactions energy: -368.279 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.814 local terms energy: -138.406655 where: bonds (distance) C4'-P energy: -17.057 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -31.571 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -41.074 Dist. restrs. and SS energy: 2.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -492.850719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.850719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.003731 (E_RNA) where: Base-Base interactions energy: -352.194 where: short stacking energy: -125.667 Base-Backbone interact. energy: -1.005 local terms energy: -142.805312 where: bonds (distance) C4'-P energy: -21.761 bonds (distance) P-C4' energy: -29.364 flat angles C4'-P-C4' energy: -27.169 flat angles P-C4'-P energy: -24.894 tors. eta vs tors. theta energy: -39.619 Dist. restrs. and SS energy: 3.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -475.863187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.863187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.323330 (E_RNA) where: Base-Base interactions energy: -334.598 where: short stacking energy: -117.719 Base-Backbone interact. energy: -1.393 local terms energy: -140.332199 where: bonds (distance) C4'-P energy: -23.522 bonds (distance) P-C4' energy: -27.837 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -40.764 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -418.103648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.103648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.349975 (E_RNA) where: Base-Base interactions energy: -323.647 where: short stacking energy: -115.830 Base-Backbone interact. energy: -0.196 local terms energy: -96.507100 where: bonds (distance) C4'-P energy: -16.740 bonds (distance) P-C4' energy: -21.133 flat angles C4'-P-C4' energy: -26.267 flat angles P-C4'-P energy: -7.160 tors. eta vs tors. theta energy: -25.208 Dist. restrs. and SS energy: 2.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -456.772577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.772577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.047004 (E_RNA) where: Base-Base interactions energy: -343.251 where: short stacking energy: -122.646 Base-Backbone interact. energy: -0.638 local terms energy: -115.157436 where: bonds (distance) C4'-P energy: -17.046 bonds (distance) P-C4' energy: -22.371 flat angles C4'-P-C4' energy: -18.388 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -39.419 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -324.098439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.098439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.915865 (E_RNA) where: Base-Base interactions energy: -242.746 where: short stacking energy: -81.947 Base-Backbone interact. energy: -0.911 local terms energy: -90.258816 where: bonds (distance) C4'-P energy: -11.838 bonds (distance) P-C4' energy: -18.001 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -11.392 tors. eta vs tors. theta energy: -23.640 Dist. restrs. and SS energy: 9.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -561.072545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.072545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.617676 (E_RNA) where: Base-Base interactions energy: -408.724 where: short stacking energy: -161.019 Base-Backbone interact. energy: -0.006 local terms energy: -152.887913 where: bonds (distance) C4'-P energy: -24.224 bonds (distance) P-C4' energy: -29.705 flat angles C4'-P-C4' energy: -29.305 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -46.798 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: 2, replica: 4 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -567.331510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.331510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.759871 (E_RNA) where: Base-Base interactions energy: -400.882 where: short stacking energy: -152.771 Base-Backbone interact. energy: -0.002 local terms energy: -166.876148 where: bonds (distance) C4'-P energy: -30.130 bonds (distance) P-C4' energy: -31.601 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -22.741 tors. eta vs tors. theta energy: -49.618 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: 112 Temperature: 1.000000 Total energy: -517.961720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.961720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.816846 (E_RNA) where: Base-Base interactions energy: -373.590 where: short stacking energy: -132.587 Base-Backbone interact. energy: 1.115 local terms energy: -147.341765 where: bonds (distance) C4'-P energy: -22.897 bonds (distance) P-C4' energy: -27.459 flat angles C4'-P-C4' energy: -33.523 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -42.037 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: 4, replica: 5 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -499.788822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.788822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.313205 (E_RNA) where: Base-Base interactions energy: -355.211 where: short stacking energy: -129.630 Base-Backbone interact. energy: -0.551 local terms energy: -144.551455 where: bonds (distance) C4'-P energy: -31.935 bonds (distance) P-C4' energy: -25.317 flat angles C4'-P-C4' energy: -27.204 flat angles P-C4'-P energy: -19.621 tors. eta vs tors. theta energy: -40.474 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -504.943814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.943814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.617373 (E_RNA) where: Base-Base interactions energy: -364.058 where: short stacking energy: -135.213 Base-Backbone interact. energy: -1.066 local terms energy: -140.493278 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -25.085 flat angles C4'-P-C4' energy: -26.835 flat angles P-C4'-P energy: -23.135 tors. eta vs tors. theta energy: -40.780 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: 6, replica: 10 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -504.515094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.515094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.568493 (E_RNA) where: Base-Base interactions energy: -351.510 where: short stacking energy: -131.179 Base-Backbone interact. energy: -0.345 local terms energy: -154.713081 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.101 flat angles C4'-P-C4' energy: -34.959 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -41.585 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: 7, replica: 7 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -474.665485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.665485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.456636 (E_RNA) where: Base-Base interactions energy: -346.116 where: short stacking energy: -124.043 Base-Backbone interact. energy: 1.910 local terms energy: -135.250197 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -19.936 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -20.860 tors. eta vs tors. theta energy: -37.928 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: 8, replica: 8 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -434.857794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.857794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.090199 (E_RNA) where: Base-Base interactions energy: -324.004 where: short stacking energy: -111.635 Base-Backbone interact. energy: 0.693 local terms energy: -114.779342 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -25.382 flat angles C4'-P-C4' energy: -19.369 flat angles P-C4'-P energy: -21.416 tors. eta vs tors. theta energy: -30.994 Dist. restrs. and SS energy: 3.232 (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: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -454.639395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.639395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.125595 (E_RNA) where: Base-Base interactions energy: -350.749 where: short stacking energy: -131.008 Base-Backbone interact. energy: -1.535 local terms energy: -109.841651 where: bonds (distance) C4'-P energy: -20.877 bonds (distance) P-C4' energy: -16.604 flat angles C4'-P-C4' energy: -22.120 flat angles P-C4'-P energy: -12.381 tors. eta vs tors. theta energy: -37.860 Dist. restrs. and SS energy: 7.486 (S_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: 112 Temperature: 1.350000 Total energy: -356.856312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.856312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.682145 (E_RNA) where: Base-Base interactions energy: -267.257 where: short stacking energy: -95.517 Base-Backbone interact. energy: 5.210 local terms energy: -106.635596 where: bonds (distance) C4'-P energy: -25.300 bonds (distance) P-C4' energy: -20.871 flat angles C4'-P-C4' energy: -19.221 flat angles P-C4'-P energy: -11.172 tors. eta vs tors. theta energy: -30.073 Dist. restrs. and SS energy: 11.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -562.995064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.995064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.120642 (E_RNA) where: Base-Base interactions energy: -404.220 where: short stacking energy: -152.981 Base-Backbone interact. energy: -0.005 local terms energy: -158.895727 where: bonds (distance) C4'-P energy: -22.912 bonds (distance) P-C4' energy: -27.261 flat angles C4'-P-C4' energy: -33.102 flat angles P-C4'-P energy: -25.110 tors. eta vs tors. theta energy: -50.511 Dist. restrs. and SS energy: 0.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -568.143598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.143598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.329998 (E_RNA) where: Base-Base interactions energy: -406.643 where: short stacking energy: -160.697 Base-Backbone interact. energy: -0.007 local terms energy: -161.679901 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -30.987 flat angles C4'-P-C4' energy: -33.405 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -49.397 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: 113 Temperature: 1.000000 Total energy: -522.838590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.838590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.257757 (E_RNA) where: Base-Base interactions energy: -370.149 where: short stacking energy: -132.282 Base-Backbone interact. energy: -0.893 local terms energy: -152.216378 where: bonds (distance) C4'-P energy: -31.307 bonds (distance) P-C4' energy: -29.315 flat angles C4'-P-C4' energy: -30.113 flat angles P-C4'-P energy: -22.361 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -495.647933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.647933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.926485 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -127.504 Base-Backbone interact. energy: 4.385 local terms energy: -143.047605 where: bonds (distance) C4'-P energy: -27.911 bonds (distance) P-C4' energy: -26.133 flat angles C4'-P-C4' energy: -30.783 flat angles P-C4'-P energy: -18.486 tors. eta vs tors. theta energy: -39.735 Dist. restrs. and SS energy: 3.279 (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: 5 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -488.598668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.598668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.299891 (E_RNA) where: Base-Base interactions energy: -353.481 where: short stacking energy: -130.104 Base-Backbone interact. energy: 1.772 local terms energy: -139.590574 where: bonds (distance) C4'-P energy: -25.043 bonds (distance) P-C4' energy: -28.931 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.383 tors. eta vs tors. theta energy: -38.024 Dist. restrs. and SS energy: 2.701 (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: 7 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -497.498140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.498140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.358526 (E_RNA) where: Base-Base interactions energy: -364.678 where: short stacking energy: -132.175 Base-Backbone interact. energy: -0.639 local terms energy: -133.041299 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -14.914 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -38.437 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: 10 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -484.018517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.018517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.168385 (E_RNA) where: Base-Base interactions energy: -352.227 where: short stacking energy: -131.683 Base-Backbone interact. energy: 4.294 local terms energy: -138.235688 where: bonds (distance) C4'-P energy: -19.331 bonds (distance) P-C4' energy: -26.597 flat angles C4'-P-C4' energy: -28.052 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -39.449 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: 6 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -468.020646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.020646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.760965 (E_RNA) where: Base-Base interactions energy: -338.884 where: short stacking energy: -129.604 Base-Backbone interact. energy: 0.358 local terms energy: -133.234762 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -30.828 flat angles P-C4'-P energy: -15.705 tors. eta vs tors. theta energy: -41.398 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -427.342691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.342691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.493363 (E_RNA) where: Base-Base interactions energy: -320.389 where: short stacking energy: -117.178 Base-Backbone interact. energy: -0.898 local terms energy: -116.205979 where: bonds (distance) C4'-P energy: -21.873 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -29.462 flat angles P-C4'-P energy: -10.708 tors. eta vs tors. theta energy: -30.986 Dist. restrs. and SS energy: 10.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -362.789288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.789288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.172024 (E_RNA) where: Base-Base interactions energy: -274.615 where: short stacking energy: -90.464 Base-Backbone interact. energy: 3.895 local terms energy: -104.451958 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -24.462 flat angles C4'-P-C4' energy: -16.597 flat angles P-C4'-P energy: -16.007 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 12.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -566.249632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.249632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.450867 (E_RNA) where: Base-Base interactions energy: -401.675 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.575 local terms energy: -164.200649 where: bonds (distance) C4'-P energy: -26.659 bonds (distance) P-C4' energy: -28.659 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -49.969 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -554.167948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.167948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.681231 (E_RNA) where: Base-Base interactions energy: -397.441 where: short stacking energy: -154.626 Base-Backbone interact. energy: -0.210 local terms energy: -157.031016 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -23.990 flat angles C4'-P-C4' energy: -30.153 flat angles P-C4'-P energy: -25.185 tors. eta vs tors. theta energy: -47.613 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: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -511.701092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.701092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.744303 (E_RNA) where: Base-Base interactions energy: -373.932 where: short stacking energy: -135.843 Base-Backbone interact. energy: 2.663 local terms energy: -143.475394 where: bonds (distance) C4'-P energy: -29.043 bonds (distance) P-C4' energy: -24.944 flat angles C4'-P-C4' energy: -31.477 flat angles P-C4'-P energy: -17.375 tors. eta vs tors. theta energy: -40.637 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: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -521.366332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.366332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.638974 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -136.641 Base-Backbone interact. energy: -1.560 local terms energy: -148.987604 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -28.345 flat angles C4'-P-C4' energy: -29.513 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: -39.309 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: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -503.734226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.734226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.463168 (E_RNA) where: Base-Base interactions energy: -362.017 where: short stacking energy: -131.131 Base-Backbone interact. energy: 0.809 local terms energy: -143.254754 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -25.629 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -39.007 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: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -491.248869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.248869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.190279 (E_RNA) where: Base-Base interactions energy: -352.467 where: short stacking energy: -127.936 Base-Backbone interact. energy: -1.244 local terms energy: -139.479326 where: bonds (distance) C4'-P energy: -20.779 bonds (distance) P-C4' energy: -24.560 flat angles C4'-P-C4' energy: -31.892 flat angles P-C4'-P energy: -22.373 tors. eta vs tors. theta energy: -39.874 Dist. restrs. and SS energy: 1.941 (S_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: 114 Temperature: 1.200000 Total energy: -483.592514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.592514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.997184 (E_RNA) where: Base-Base interactions energy: -346.080 where: short stacking energy: -129.416 Base-Backbone interact. energy: -0.893 local terms energy: -142.023913 where: bonds (distance) C4'-P energy: -22.269 bonds (distance) P-C4' energy: -27.322 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -36.942 Dist. restrs. and SS energy: 5.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -481.102023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.102023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.558187 (E_RNA) where: Base-Base interactions energy: -353.521 where: short stacking energy: -126.090 Base-Backbone interact. energy: 1.413 local terms energy: -133.451030 where: bonds (distance) C4'-P energy: -19.440 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -34.403 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: 9, replica: 8 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -428.082848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.082848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.200018 (E_RNA) where: Base-Base interactions energy: -300.246 where: short stacking energy: -107.507 Base-Backbone interact. energy: 0.424 local terms energy: -129.377744 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.964 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -28.131 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: 10, replica: 9 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -347.828984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.828984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.468802 (E_RNA) where: Base-Base interactions energy: -257.654 where: short stacking energy: -96.585 Base-Backbone interact. energy: 0.451 local terms energy: -109.266148 where: bonds (distance) C4'-P energy: -14.223 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.147 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -27.226 Dist. restrs. and SS energy: 18.640 (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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -568.393356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.393356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.634399 (E_RNA) where: Base-Base interactions energy: -406.661 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.000 local terms energy: -161.972734 where: bonds (distance) C4'-P energy: -28.416 bonds (distance) P-C4' energy: -34.216 flat angles C4'-P-C4' energy: -27.198 flat angles P-C4'-P energy: -21.603 tors. eta vs tors. theta energy: -50.540 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -516.242239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.242239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.369570 (E_RNA) where: Base-Base interactions energy: -369.355 where: short stacking energy: -134.156 Base-Backbone interact. energy: -0.497 local terms energy: -149.517690 where: bonds (distance) C4'-P energy: -30.776 bonds (distance) P-C4' energy: -28.786 flat angles C4'-P-C4' energy: -25.895 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -37.635 Dist. restrs. and SS energy: 3.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -563.505398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.505398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.759012 (E_RNA) where: Base-Base interactions energy: -402.429 where: short stacking energy: -158.057 Base-Backbone interact. energy: -0.281 local terms energy: -161.049156 where: bonds (distance) C4'-P energy: -28.624 bonds (distance) P-C4' energy: -26.229 flat angles C4'-P-C4' energy: -30.906 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -51.914 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -512.909301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.909301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.633799 (E_RNA) where: Base-Base interactions energy: -370.614 where: short stacking energy: -134.618 Base-Backbone interact. energy: -0.447 local terms energy: -142.572318 where: bonds (distance) C4'-P energy: -19.094 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -23.920 tors. eta vs tors. theta energy: -42.270 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -498.152924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.152924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.102499 (E_RNA) where: Base-Base interactions energy: -355.268 where: short stacking energy: -133.114 Base-Backbone interact. energy: -0.444 local terms energy: -144.390349 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -30.802 flat angles C4'-P-C4' energy: -32.439 flat angles P-C4'-P energy: -18.974 tors. eta vs tors. theta energy: -39.922 Dist. restrs. and SS energy: 1.950 (S_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: 115 Temperature: 1.150000 Total energy: -495.514344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.514344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.046682 (E_RNA) where: Base-Base interactions energy: -353.698 where: short stacking energy: -126.368 Base-Backbone interact. energy: -2.745 local terms energy: -139.604061 where: bonds (distance) C4'-P energy: -27.589 bonds (distance) P-C4' energy: -28.868 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -35.428 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -461.540845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.540845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.804177 (E_RNA) where: Base-Base interactions energy: -330.021 where: short stacking energy: -115.584 Base-Backbone interact. energy: 1.252 local terms energy: -138.035103 where: bonds (distance) C4'-P energy: -21.954 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -29.928 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 5.263 (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: 115 Temperature: 1.250000 Total energy: -465.272734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.272734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.716484 (E_RNA) where: Base-Base interactions energy: -340.064 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.353 local terms energy: -126.299666 where: bonds (distance) C4'-P energy: -21.696 bonds (distance) P-C4' energy: -23.930 flat angles C4'-P-C4' energy: -27.486 flat angles P-C4'-P energy: -15.218 tors. eta vs tors. theta energy: -37.969 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -437.368544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.368544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.372616 (E_RNA) where: Base-Base interactions energy: -323.646 where: short stacking energy: -111.828 Base-Backbone interact. energy: -0.141 local terms energy: -114.586015 where: bonds (distance) C4'-P energy: -23.158 bonds (distance) P-C4' energy: -19.233 flat angles C4'-P-C4' energy: -26.091 flat angles P-C4'-P energy: -13.821 tors. eta vs tors. theta energy: -32.283 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: 10, replica: 9 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -325.454702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.454702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.586192 (E_RNA) where: Base-Base interactions energy: -223.315 where: short stacking energy: -89.701 Base-Backbone interact. energy: 0.993 local terms energy: -117.264373 where: bonds (distance) C4'-P energy: -23.719 bonds (distance) P-C4' energy: -27.650 flat angles C4'-P-C4' energy: -22.258 flat angles P-C4'-P energy: -16.602 tors. eta vs tors. theta energy: -27.036 Dist. restrs. and SS energy: 14.131 (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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -528.842891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.842891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.762588 (E_RNA) where: Base-Base interactions energy: -383.318 where: short stacking energy: -142.010 Base-Backbone interact. energy: 2.639 local terms energy: -151.083763 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -25.073 flat angles C4'-P-C4' energy: -34.614 flat angles P-C4'-P energy: -24.741 tors. eta vs tors. theta energy: -39.775 Dist. restrs. and SS energy: 2.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -562.636006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.636006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.993008 (E_RNA) where: Base-Base interactions energy: -400.856 where: short stacking energy: -158.321 Base-Backbone interact. energy: -0.001 local terms energy: -162.135923 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -31.772 flat angles C4'-P-C4' energy: -28.072 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -48.737 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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -555.201139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.201139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.522815 (E_RNA) where: Base-Base interactions energy: -396.693 where: short stacking energy: -156.626 Base-Backbone interact. energy: -0.005 local terms energy: -158.824520 where: bonds (distance) C4'-P energy: -26.086 bonds (distance) P-C4' energy: -25.760 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -49.601 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -509.515903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.515903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.867723 (E_RNA) where: Base-Base interactions energy: -363.354 where: short stacking energy: -126.508 Base-Backbone interact. energy: -0.724 local terms energy: -145.789700 where: bonds (distance) C4'-P energy: -24.318 bonds (distance) P-C4' energy: -29.736 flat angles C4'-P-C4' energy: -29.793 flat angles P-C4'-P energy: -22.131 tors. eta vs tors. theta energy: -39.812 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -507.989479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.989479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.909207 (E_RNA) where: Base-Base interactions energy: -361.609 where: short stacking energy: -133.577 Base-Backbone interact. energy: 0.394 local terms energy: -148.694290 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -33.400 flat angles C4'-P-C4' energy: -29.811 flat angles P-C4'-P energy: -21.076 tors. eta vs tors. theta energy: -40.597 Dist. restrs. and SS energy: 1.920 (S_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: 116 Temperature: 1.150000 Total energy: -476.506422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.506422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.676907 (E_RNA) where: Base-Base interactions energy: -348.281 where: short stacking energy: -118.198 Base-Backbone interact. energy: 1.692 local terms energy: -134.088204 where: bonds (distance) C4'-P energy: -21.957 bonds (distance) P-C4' energy: -28.170 flat angles C4'-P-C4' energy: -23.578 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -39.226 Dist. restrs. and SS energy: 4.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -480.928333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.928333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.624208 (E_RNA) where: Base-Base interactions energy: -359.109 where: short stacking energy: -130.088 Base-Backbone interact. energy: 5.188 local terms energy: -130.703178 where: bonds (distance) C4'-P energy: -22.118 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -37.340 Dist. restrs. and SS energy: 3.696 (S_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: 116 Temperature: 1.250000 Total energy: -454.304706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.304706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.087656 (E_RNA) where: Base-Base interactions energy: -328.170 where: short stacking energy: -113.003 Base-Backbone interact. energy: -0.410 local terms energy: -129.506901 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -17.947 flat angles C4'-P-C4' energy: -28.218 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -36.544 Dist. restrs. and SS energy: 3.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -462.623543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.623543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.923188 (E_RNA) where: Base-Base interactions energy: -334.461 where: short stacking energy: -119.745 Base-Backbone interact. energy: 0.157 local terms energy: -129.619609 where: bonds (distance) C4'-P energy: -23.200 bonds (distance) P-C4' energy: -25.853 flat angles C4'-P-C4' energy: -26.679 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -34.561 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -321.522935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.522935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.140133 (E_RNA) where: Base-Base interactions energy: -234.872 where: short stacking energy: -96.894 Base-Backbone interact. energy: -0.505 local terms energy: -111.763047 where: bonds (distance) C4'-P energy: -26.326 bonds (distance) P-C4' energy: -16.757 flat angles C4'-P-C4' energy: -16.803 flat angles P-C4'-P energy: -20.678 tors. eta vs tors. theta energy: -31.199 Dist. restrs. and SS energy: 25.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -533.727225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.727225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.879672 (E_RNA) where: Base-Base interactions energy: -372.761 where: short stacking energy: -139.493 Base-Backbone interact. energy: -1.332 local terms energy: -160.787033 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -23.668 tors. eta vs tors. theta energy: -39.454 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -559.003795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.003795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.174692 (E_RNA) where: Base-Base interactions energy: -401.658 where: short stacking energy: -157.435 Base-Backbone interact. energy: -0.241 local terms energy: -157.275587 where: bonds (distance) C4'-P energy: -31.186 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -29.951 flat angles P-C4'-P energy: -23.182 tors. eta vs tors. theta energy: -49.306 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: 1 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -563.425475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.425475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.862229 (E_RNA) where: Base-Base interactions energy: -405.176 where: short stacking energy: -157.089 Base-Backbone interact. energy: -0.000 local terms energy: -158.685985 where: bonds (distance) C4'-P energy: -26.672 bonds (distance) P-C4' energy: -24.082 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -25.402 tors. eta vs tors. theta energy: -51.222 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: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -498.114437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.114437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.697990 (E_RNA) where: Base-Base interactions energy: -352.213 where: short stacking energy: -126.417 Base-Backbone interact. energy: -0.191 local terms energy: -147.294944 where: bonds (distance) C4'-P energy: -23.079 bonds (distance) P-C4' energy: -31.730 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -39.689 Dist. restrs. and SS energy: 1.584 (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: 117 Temperature: 1.100000 Total energy: -492.660540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.660540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.461164 (E_RNA) where: Base-Base interactions energy: -347.038 where: short stacking energy: -126.766 Base-Backbone interact. energy: -0.317 local terms energy: -149.106191 where: bonds (distance) C4'-P energy: -25.462 bonds (distance) P-C4' energy: -27.646 flat angles C4'-P-C4' energy: -31.691 flat angles P-C4'-P energy: -24.995 tors. eta vs tors. theta energy: -39.312 Dist. restrs. and SS energy: 3.801 (S_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: -482.514547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.514547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.293511 (E_RNA) where: Base-Base interactions energy: -362.105 where: short stacking energy: -134.705 Base-Backbone interact. energy: 0.039 local terms energy: -124.227159 where: bonds (distance) C4'-P energy: -19.780 bonds (distance) P-C4' energy: -16.294 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -37.104 Dist. restrs. and SS energy: 3.779 (S_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: 117 Temperature: 1.200000 Total energy: -489.168731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.168731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.706659 (E_RNA) where: Base-Base interactions energy: -358.899 where: short stacking energy: -129.165 Base-Backbone interact. energy: 0.868 local terms energy: -134.676401 where: bonds (distance) C4'-P energy: -25.507 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -31.549 flat angles P-C4'-P energy: -17.007 tors. eta vs tors. theta energy: -38.055 Dist. restrs. and SS energy: 3.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -481.233581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.233581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.990210 (E_RNA) where: Base-Base interactions energy: -347.776 where: short stacking energy: -125.122 Base-Backbone interact. energy: 2.137 local terms energy: -136.351200 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -27.495 flat angles C4'-P-C4' energy: -32.336 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -36.107 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -475.948993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.948993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.223230 (E_RNA) where: Base-Base interactions energy: -351.076 where: short stacking energy: -125.783 Base-Backbone interact. energy: 0.247 local terms energy: -126.393562 where: bonds (distance) C4'-P energy: -18.691 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -27.718 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -38.402 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -331.989117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.989117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.471454 (E_RNA) where: Base-Base interactions energy: -239.712 where: short stacking energy: -87.921 Base-Backbone interact. energy: -0.075 local terms energy: -101.684719 where: bonds (distance) C4'-P energy: -24.868 bonds (distance) P-C4' energy: -11.597 flat angles C4'-P-C4' energy: -25.221 flat angles P-C4'-P energy: -17.283 tors. eta vs tors. theta energy: -22.717 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: 1, replica: 4 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -573.451329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.451329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.901661 (E_RNA) where: Base-Base interactions energy: -407.534 where: short stacking energy: -160.182 Base-Backbone interact. energy: -0.007 local terms energy: -166.359823 where: bonds (distance) C4'-P energy: -27.552 bonds (distance) P-C4' energy: -30.806 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -23.034 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -527.314511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.314511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.826304 (E_RNA) where: Base-Base interactions energy: -373.907 where: short stacking energy: -134.527 Base-Backbone interact. energy: 0.388 local terms energy: -154.307162 where: bonds (distance) C4'-P energy: -25.357 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -34.955 flat angles P-C4'-P energy: -23.458 tors. eta vs tors. theta energy: -39.340 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -550.220898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.220898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.350621 (E_RNA) where: Base-Base interactions energy: -403.416 where: short stacking energy: -155.831 Base-Backbone interact. energy: -0.239 local terms energy: -146.695579 where: bonds (distance) C4'-P energy: -17.998 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -25.441 tors. eta vs tors. theta energy: -50.353 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: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -497.386529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.386529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.519445 (E_RNA) where: Base-Base interactions energy: -365.857 where: short stacking energy: -130.381 Base-Backbone interact. energy: -1.022 local terms energy: -133.639734 where: bonds (distance) C4'-P energy: -23.630 bonds (distance) P-C4' energy: -20.587 flat angles C4'-P-C4' energy: -32.983 flat angles P-C4'-P energy: -17.679 tors. eta vs tors. theta energy: -38.760 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: 5, replica: 7 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -498.060064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.060064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.860939 (E_RNA) where: Base-Base interactions energy: -357.709 where: short stacking energy: -128.348 Base-Backbone interact. energy: -1.496 local terms energy: -140.655618 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -28.288 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -39.200 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: 6, replica: 10 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -493.243441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.243441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.827924 (E_RNA) where: Base-Base interactions energy: -356.836 where: short stacking energy: -129.191 Base-Backbone interact. energy: -0.483 local terms energy: -138.509384 where: bonds (distance) C4'-P energy: -20.304 bonds (distance) P-C4' energy: -31.742 flat angles C4'-P-C4' energy: -24.825 flat angles P-C4'-P energy: -21.859 tors. eta vs tors. theta energy: -39.779 Dist. restrs. and SS energy: 2.584 (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: 5 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -468.545990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.545990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.857309 (E_RNA) where: Base-Base interactions energy: -335.644 where: short stacking energy: -122.478 Base-Backbone interact. energy: -0.164 local terms energy: -134.049295 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -25.243 flat angles C4'-P-C4' energy: -26.481 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -34.412 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: 8, replica: 6 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -461.338008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.338008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.541181 (E_RNA) where: Base-Base interactions energy: -335.628 where: short stacking energy: -120.855 Base-Backbone interact. energy: 1.077 local terms energy: -127.989954 where: bonds (distance) C4'-P energy: -20.376 bonds (distance) P-C4' energy: -22.787 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -19.832 tors. eta vs tors. theta energy: -38.878 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: 9, replica: 8 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -462.713446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.713446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.682999 (E_RNA) where: Base-Base interactions energy: -349.292 where: short stacking energy: -130.281 Base-Backbone interact. energy: 3.134 local terms energy: -119.525878 where: bonds (distance) C4'-P energy: -18.727 bonds (distance) P-C4' energy: -16.529 flat angles C4'-P-C4' energy: -25.558 flat angles P-C4'-P energy: -20.751 tors. eta vs tors. theta energy: -37.960 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -338.061402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.061402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.907370 (E_RNA) where: Base-Base interactions energy: -237.109 where: short stacking energy: -87.240 Base-Backbone interact. energy: -0.303 local terms energy: -108.495138 where: bonds (distance) C4'-P energy: -9.795 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -28.264 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -25.308 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: 4 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -563.575914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.575914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.887217 (E_RNA) where: Base-Base interactions energy: -397.100 where: short stacking energy: -148.318 Base-Backbone interact. energy: -0.003 local terms energy: -166.783814 where: bonds (distance) C4'-P energy: -32.967 bonds (distance) P-C4' energy: -25.623 flat angles C4'-P-C4' energy: -32.432 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -49.898 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -553.350894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.350894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.575164 (E_RNA) where: Base-Base interactions energy: -397.958 where: short stacking energy: -147.962 Base-Backbone interact. energy: -0.001 local terms energy: -155.615921 where: bonds (distance) C4'-P energy: -28.208 bonds (distance) P-C4' energy: -32.069 flat angles C4'-P-C4' energy: -25.058 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -48.387 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: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -507.099864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.099864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.150542 (E_RNA) where: Base-Base interactions energy: -371.608 where: short stacking energy: -133.674 Base-Backbone interact. energy: 2.129 local terms energy: -140.671273 where: bonds (distance) C4'-P energy: -28.225 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -29.264 flat angles P-C4'-P energy: -14.880 tors. eta vs tors. theta energy: -40.639 Dist. restrs. and SS energy: 3.051 (S_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: -514.503551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.503551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.483885 (E_RNA) where: Base-Base interactions energy: -370.798 where: short stacking energy: -136.143 Base-Backbone interact. energy: 2.128 local terms energy: -147.813114 where: bonds (distance) C4'-P energy: -23.666 bonds (distance) P-C4' energy: -28.036 flat angles C4'-P-C4' energy: -31.270 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -40.139 Dist. restrs. and SS energy: 1.980 (S_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: 119 Temperature: 1.100000 Total energy: -492.966552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.966552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.341722 (E_RNA) where: Base-Base interactions energy: -357.373 where: short stacking energy: -130.581 Base-Backbone interact. energy: -1.850 local terms energy: -135.118721 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -26.183 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -15.724 tors. eta vs tors. theta energy: -39.841 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -496.049066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.049066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.864803 (E_RNA) where: Base-Base interactions energy: -356.183 where: short stacking energy: -131.610 Base-Backbone interact. energy: -0.720 local terms energy: -141.961805 where: bonds (distance) C4'-P energy: -26.470 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -29.110 flat angles P-C4'-P energy: -20.050 tors. eta vs tors. theta energy: -39.740 Dist. restrs. and SS energy: 2.816 (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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -480.627407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.627407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.888069 (E_RNA) where: Base-Base interactions energy: -345.337 where: short stacking energy: -131.203 Base-Backbone interact. energy: -0.677 local terms energy: -138.874138 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -27.898 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -21.787 tors. eta vs tors. theta energy: -38.595 Dist. restrs. and SS energy: 4.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -444.549002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.549002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.882083 (E_RNA) where: Base-Base interactions energy: -320.822 where: short stacking energy: -115.825 Base-Backbone interact. energy: 0.585 local terms energy: -125.644631 where: bonds (distance) C4'-P energy: -26.172 bonds (distance) P-C4' energy: -22.344 flat angles C4'-P-C4' energy: -24.184 flat angles P-C4'-P energy: -19.030 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 1.333 (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: 8 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -457.998876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.998876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.388015 (E_RNA) where: Base-Base interactions energy: -343.177 where: short stacking energy: -121.395 Base-Backbone interact. energy: -0.500 local terms energy: -117.710389 where: bonds (distance) C4'-P energy: -19.354 bonds (distance) P-C4' energy: -21.155 flat angles C4'-P-C4' energy: -21.209 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -37.669 Dist. restrs. and SS energy: 3.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -358.675300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.675300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.482427 (E_RNA) where: Base-Base interactions energy: -256.927 where: short stacking energy: -82.289 Base-Backbone interact. energy: -0.055 local terms energy: -105.499935 where: bonds (distance) C4'-P energy: -23.209 bonds (distance) P-C4' energy: -22.929 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -7.212 tors. eta vs tors. theta energy: -23.927 Dist. restrs. and SS energy: 3.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -574.528658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.528658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.909437 (E_RNA) where: Base-Base interactions energy: -407.352 where: short stacking energy: -159.440 Base-Backbone interact. energy: -0.001 local terms energy: -167.556387 where: bonds (distance) C4'-P energy: -31.120 bonds (distance) P-C4' energy: -27.738 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -24.320 tors. eta vs tors. theta energy: -51.511 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -565.906343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.906343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.336747 (E_RNA) where: Base-Base interactions energy: -402.939 where: short stacking energy: -158.237 Base-Backbone interact. energy: -0.043 local terms energy: -163.354863 where: bonds (distance) C4'-P energy: -25.955 bonds (distance) P-C4' energy: -29.012 flat angles C4'-P-C4' energy: -32.460 flat angles P-C4'-P energy: -27.114 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -519.560416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.560416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.531730 (E_RNA) where: Base-Base interactions energy: -381.688 where: short stacking energy: -137.739 Base-Backbone interact. energy: 4.131 local terms energy: -142.975247 where: bonds (distance) C4'-P energy: -21.271 bonds (distance) P-C4' energy: -26.273 flat angles C4'-P-C4' energy: -31.294 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -41.680 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -513.670501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.670501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.426684 (E_RNA) where: Base-Base interactions energy: -367.323 where: short stacking energy: -132.106 Base-Backbone interact. energy: 2.519 local terms energy: -151.623011 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -39.602 Dist. restrs. and SS energy: 2.756 (S_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: 120 Temperature: 1.100000 Total energy: -501.320722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.320722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.100094 (E_RNA) where: Base-Base interactions energy: -367.474 where: short stacking energy: -134.226 Base-Backbone interact. energy: 1.906 local terms energy: -136.532585 where: bonds (distance) C4'-P energy: -29.974 bonds (distance) P-C4' energy: -17.879 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -19.539 tors. eta vs tors. theta energy: -39.376 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: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -482.578732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.578732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.602950 (E_RNA) where: Base-Base interactions energy: -353.538 where: short stacking energy: -130.988 Base-Backbone interact. energy: -0.544 local terms energy: -129.521453 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -19.045 flat angles C4'-P-C4' energy: -28.643 flat angles P-C4'-P energy: -18.925 tors. eta vs tors. theta energy: -40.069 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: 7, replica: 10 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -491.705833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.705833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.841453 (E_RNA) where: Base-Base interactions energy: -351.773 where: short stacking energy: -133.227 Base-Backbone interact. energy: -0.537 local terms energy: -142.531053 where: bonds (distance) C4'-P energy: -24.657 bonds (distance) P-C4' energy: -26.626 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -39.116 Dist. restrs. and SS energy: 3.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -458.486230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.486230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.353215 (E_RNA) where: Base-Base interactions energy: -332.217 where: short stacking energy: -126.964 Base-Backbone interact. energy: 1.114 local terms energy: -131.250604 where: bonds (distance) C4'-P energy: -20.116 bonds (distance) P-C4' energy: -21.422 flat angles C4'-P-C4' energy: -27.902 flat angles P-C4'-P energy: -22.257 tors. eta vs tors. theta energy: -39.553 Dist. restrs. and SS energy: 3.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -455.912486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.912486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.241243 (E_RNA) where: Base-Base interactions energy: -329.660 where: short stacking energy: -122.811 Base-Backbone interact. energy: -0.311 local terms energy: -129.270261 where: bonds (distance) C4'-P energy: -21.774 bonds (distance) P-C4' energy: -25.472 flat angles C4'-P-C4' energy: -23.323 flat angles P-C4'-P energy: -19.532 tors. eta vs tors. theta energy: -39.169 Dist. restrs. and SS energy: 3.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -349.251307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.251307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.571550 (E_RNA) where: Base-Base interactions energy: -261.832 where: short stacking energy: -91.382 Base-Backbone interact. energy: -0.648 local terms energy: -99.092036 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -17.535 flat angles C4'-P-C4' energy: -22.198 flat angles P-C4'-P energy: -5.986 tors. eta vs tors. theta energy: -29.819 Dist. restrs. and SS energy: 12.320 (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: 121 Temperature: 0.900000 Total energy: -571.300768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.300768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.636715 (E_RNA) where: Base-Base interactions energy: -398.889 where: short stacking energy: -152.668 Base-Backbone interact. energy: -0.001 local terms energy: -172.747325 where: bonds (distance) C4'-P energy: -30.436 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -36.093 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -50.997 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -561.760576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.760576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.216527 (E_RNA) where: Base-Base interactions energy: -408.691 where: short stacking energy: -156.179 Base-Backbone interact. energy: -0.001 local terms energy: -153.524675 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -21.948 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -527.353452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.353452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.936185 (E_RNA) where: Base-Base interactions energy: -373.971 where: short stacking energy: -137.662 Base-Backbone interact. energy: 0.401 local terms energy: -154.366443 where: bonds (distance) C4'-P energy: -27.605 bonds (distance) P-C4' energy: -23.174 flat angles C4'-P-C4' energy: -31.955 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -44.451 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -508.401190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.401190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.347676 (E_RNA) where: Base-Base interactions energy: -362.361 where: short stacking energy: -135.951 Base-Backbone interact. energy: 0.217 local terms energy: -149.202792 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -34.732 flat angles P-C4'-P energy: -25.420 tors. eta vs tors. theta energy: -41.321 Dist. restrs. and SS energy: 2.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -492.498556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.498556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.321868 (E_RNA) where: Base-Base interactions energy: -350.227 where: short stacking energy: -125.304 Base-Backbone interact. energy: -0.708 local terms energy: -144.386831 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -31.037 flat angles C4'-P-C4' energy: -28.339 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -37.083 Dist. restrs. and SS energy: 2.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -512.026943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.026943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.773440 (E_RNA) where: Base-Base interactions energy: -363.480 where: short stacking energy: -133.541 Base-Backbone interact. energy: 0.390 local terms energy: -149.683540 where: bonds (distance) C4'-P energy: -31.686 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -32.582 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -40.288 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -477.731753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.731753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.710039 (E_RNA) where: Base-Base interactions energy: -343.317 where: short stacking energy: -126.835 Base-Backbone interact. energy: 1.099 local terms energy: -139.491508 where: bonds (distance) C4'-P energy: -24.938 bonds (distance) P-C4' energy: -28.961 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -20.606 tors. eta vs tors. theta energy: -35.575 Dist. restrs. and SS energy: 3.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -465.048941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.048941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.970969 (E_RNA) where: Base-Base interactions energy: -328.456 where: short stacking energy: -118.917 Base-Backbone interact. energy: 0.970 local terms energy: -139.484167 where: bonds (distance) C4'-P energy: -28.622 bonds (distance) P-C4' energy: -29.952 flat angles C4'-P-C4' energy: -23.864 flat angles P-C4'-P energy: -19.594 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 1.922 (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: 121 Temperature: 1.300000 Total energy: -455.019752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.019752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.850610 (E_RNA) where: Base-Base interactions energy: -320.336 where: short stacking energy: -121.677 Base-Backbone interact. energy: 0.026 local terms energy: -139.540204 where: bonds (distance) C4'-P energy: -22.947 bonds (distance) P-C4' energy: -24.223 flat angles C4'-P-C4' energy: -29.593 flat angles P-C4'-P energy: -22.420 tors. eta vs tors. theta energy: -40.358 Dist. restrs. and SS energy: 4.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -345.720068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.720068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.967616 (E_RNA) where: Base-Base interactions energy: -245.036 where: short stacking energy: -88.663 Base-Backbone interact. energy: -1.372 local terms energy: -117.031550 where: bonds (distance) C4'-P energy: -20.384 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -25.705 flat angles P-C4'-P energy: -14.804 tors. eta vs tors. theta energy: -26.259 Dist. restrs. and SS energy: 17.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.472 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -565.998554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.998554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.158564 (E_RNA) where: Base-Base interactions energy: -408.026 where: short stacking energy: -157.797 Base-Backbone interact. energy: -0.008 local terms energy: -158.124706 where: bonds (distance) C4'-P energy: -30.250 bonds (distance) P-C4' energy: -31.245 flat angles C4'-P-C4' energy: -27.276 flat angles P-C4'-P energy: -20.037 tors. eta vs tors. theta energy: -49.317 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: 1 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -564.032350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.032350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.425401 (E_RNA) where: Base-Base interactions energy: -401.555 where: short stacking energy: -153.018 Base-Backbone interact. energy: -0.013 local terms energy: -162.857428 where: bonds (distance) C4'-P energy: -21.104 bonds (distance) P-C4' energy: -31.008 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -26.959 tors. eta vs tors. theta energy: -50.928 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: 122 Temperature: 1.000000 Total energy: -533.094073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.094073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.287973 (E_RNA) where: Base-Base interactions energy: -379.077 where: short stacking energy: -133.702 Base-Backbone interact. energy: -0.577 local terms energy: -153.633895 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -27.743 flat angles C4'-P-C4' energy: -34.407 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -40.332 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -504.461765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.461765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.276487 (E_RNA) where: Base-Base interactions energy: -368.384 where: short stacking energy: -136.224 Base-Backbone interact. energy: 0.517 local terms energy: -137.410019 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -26.431 flat angles C4'-P-C4' energy: -29.605 flat angles P-C4'-P energy: -18.025 tors. eta vs tors. theta energy: -39.532 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -499.112249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.112249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.567015 (E_RNA) where: Base-Base interactions energy: -361.043 where: short stacking energy: -134.703 Base-Backbone interact. energy: -0.800 local terms energy: -138.724251 where: bonds (distance) C4'-P energy: -23.251 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -29.987 flat angles P-C4'-P energy: -18.694 tors. eta vs tors. theta energy: -39.786 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -491.188125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.188125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.642890 (E_RNA) where: Base-Base interactions energy: -353.069 where: short stacking energy: -122.171 Base-Backbone interact. energy: -0.596 local terms energy: -137.977947 where: bonds (distance) C4'-P energy: -21.221 bonds (distance) P-C4' energy: -28.277 flat angles C4'-P-C4' energy: -27.458 flat angles P-C4'-P energy: -22.499 tors. eta vs tors. theta energy: -38.523 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: 6 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -471.597010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.597010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.813970 (E_RNA) where: Base-Base interactions energy: -355.456 where: short stacking energy: -134.684 Base-Backbone interact. energy: 3.113 local terms energy: -122.470720 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -17.798 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -11.701 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 3.217 (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: 5 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -484.469904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.469904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.477924 (E_RNA) where: Base-Base interactions energy: -349.451 where: short stacking energy: -128.980 Base-Backbone interact. energy: -1.350 local terms energy: -134.677218 where: bonds (distance) C4'-P energy: -20.760 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -18.307 tors. eta vs tors. theta energy: -36.952 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: 9, replica: 8 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -468.325240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.325240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.272728 (E_RNA) where: Base-Base interactions energy: -343.124 where: short stacking energy: -118.530 Base-Backbone interact. energy: 2.560 local terms energy: -128.708948 where: bonds (distance) C4'-P energy: -25.257 bonds (distance) P-C4' energy: -19.674 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -19.774 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -321.845541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.845541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.855590 (E_RNA) where: Base-Base interactions energy: -246.902 where: short stacking energy: -92.168 Base-Backbone interact. energy: -1.373 local terms energy: -94.809734 where: bonds (distance) C4'-P energy: -17.363 bonds (distance) P-C4' energy: -20.331 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -9.914 tors. eta vs tors. theta energy: -23.770 Dist. restrs. and SS energy: 19.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.230 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -568.218846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.218846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.470018 (E_RNA) where: Base-Base interactions energy: -410.803 where: short stacking energy: -158.111 Base-Backbone interact. energy: -0.002 local terms energy: -157.664872 where: bonds (distance) C4'-P energy: -27.033 bonds (distance) P-C4' energy: -26.627 flat angles C4'-P-C4' energy: -31.967 flat angles P-C4'-P energy: -21.493 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -564.032036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.032036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.653130 (E_RNA) where: Base-Base interactions energy: -408.606 where: short stacking energy: -156.320 Base-Backbone interact. energy: -0.001 local terms energy: -156.046357 where: bonds (distance) C4'-P energy: -22.593 bonds (distance) P-C4' energy: -25.517 flat angles C4'-P-C4' energy: -33.579 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -51.444 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -524.544805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.544805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.123979 (E_RNA) where: Base-Base interactions energy: -367.093 where: short stacking energy: -139.031 Base-Backbone interact. energy: -1.028 local terms energy: -158.003165 where: bonds (distance) C4'-P energy: -29.414 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -29.713 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -44.172 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: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -494.749395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.749395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.699858 (E_RNA) where: Base-Base interactions energy: -358.083 where: short stacking energy: -128.129 Base-Backbone interact. energy: -0.728 local terms energy: -138.889127 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -23.438 flat angles C4'-P-C4' energy: -30.814 flat angles P-C4'-P energy: -22.662 tors. eta vs tors. theta energy: -40.166 Dist. restrs. and SS energy: 2.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -484.013802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.013802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.650926 (E_RNA) where: Base-Base interactions energy: -355.436 where: short stacking energy: -138.200 Base-Backbone interact. energy: -0.817 local terms energy: -130.397567 where: bonds (distance) C4'-P energy: -18.228 bonds (distance) P-C4' energy: -19.437 flat angles C4'-P-C4' energy: -30.420 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -38.541 Dist. restrs. and SS energy: 2.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -491.500505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.500505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.419472 (E_RNA) where: Base-Base interactions energy: -354.514 where: short stacking energy: -128.695 Base-Backbone interact. energy: 1.498 local terms energy: -140.404300 where: bonds (distance) C4'-P energy: -23.118 bonds (distance) P-C4' energy: -26.621 flat angles C4'-P-C4' energy: -32.061 flat angles P-C4'-P energy: -19.981 tors. eta vs tors. theta energy: -38.623 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -472.746026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.746026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.714157 (E_RNA) where: Base-Base interactions energy: -347.262 where: short stacking energy: -119.817 Base-Backbone interact. energy: 1.662 local terms energy: -128.114013 where: bonds (distance) C4'-P energy: -18.803 bonds (distance) P-C4' energy: -20.419 flat angles C4'-P-C4' energy: -27.397 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -40.084 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -477.328642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.328642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.252832 (E_RNA) where: Base-Base interactions energy: -346.557 where: short stacking energy: -118.593 Base-Backbone interact. energy: -0.281 local terms energy: -131.414885 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -24.192 flat angles C4'-P-C4' energy: -32.200 flat angles P-C4'-P energy: -19.698 tors. eta vs tors. theta energy: -35.175 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -464.646326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.646326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.941099 (E_RNA) where: Base-Base interactions energy: -330.290 where: short stacking energy: -116.091 Base-Backbone interact. energy: -0.731 local terms energy: -138.920064 where: bonds (distance) C4'-P energy: -25.741 bonds (distance) P-C4' energy: -29.372 flat angles C4'-P-C4' energy: -25.764 flat angles P-C4'-P energy: -16.666 tors. eta vs tors. theta energy: -41.376 Dist. restrs. and SS energy: 5.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -350.387578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.387578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.058780 (E_RNA) where: Base-Base interactions energy: -246.361 where: short stacking energy: -85.267 Base-Backbone interact. energy: 1.894 local terms energy: -115.591879 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -9.868 tors. eta vs tors. theta energy: -21.935 Dist. restrs. and SS energy: 9.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -565.508433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.508433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.850938 (E_RNA) where: Base-Base interactions energy: -406.169 where: short stacking energy: -156.906 Base-Backbone interact. energy: -0.001 local terms energy: -159.681241 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -26.136 flat angles C4'-P-C4' energy: -32.316 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -49.165 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: 4 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -554.526051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.526051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.963716 (E_RNA) where: Base-Base interactions energy: -393.440 where: short stacking energy: -153.191 Base-Backbone interact. energy: -0.053 local terms energy: -161.470896 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -34.935 flat angles P-C4'-P energy: -23.095 tors. eta vs tors. theta energy: -50.714 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: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -511.823907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.823907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.124125 (E_RNA) where: Base-Base interactions energy: -364.558 where: short stacking energy: -138.073 Base-Backbone interact. energy: -0.519 local terms energy: -148.046538 where: bonds (distance) C4'-P energy: -23.400 bonds (distance) P-C4' energy: -29.819 flat angles C4'-P-C4' energy: -29.463 flat angles P-C4'-P energy: -24.325 tors. eta vs tors. theta energy: -41.040 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -518.265674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.265674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.166241 (E_RNA) where: Base-Base interactions energy: -370.034 where: short stacking energy: -141.918 Base-Backbone interact. energy: -0.425 local terms energy: -148.708093 where: bonds (distance) C4'-P energy: -30.751 bonds (distance) P-C4' energy: -24.203 flat angles C4'-P-C4' energy: -30.008 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -42.760 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: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -508.924567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.924567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.902592 (E_RNA) where: Base-Base interactions energy: -364.752 where: short stacking energy: -137.486 Base-Backbone interact. energy: -0.201 local terms energy: -144.950057 where: bonds (distance) C4'-P energy: -22.153 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -31.039 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -486.169833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.169833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.108814 (E_RNA) where: Base-Base interactions energy: -357.133 where: short stacking energy: -128.292 Base-Backbone interact. energy: -0.947 local terms energy: -129.028301 where: bonds (distance) C4'-P energy: -28.100 bonds (distance) P-C4' energy: -21.032 flat angles C4'-P-C4' energy: -27.134 flat angles P-C4'-P energy: -15.666 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -459.434035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.434035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.852425 (E_RNA) where: Base-Base interactions energy: -327.960 where: short stacking energy: -117.387 Base-Backbone interact. energy: -1.916 local terms energy: -131.976051 where: bonds (distance) C4'-P energy: -24.711 bonds (distance) P-C4' energy: -23.758 flat angles C4'-P-C4' energy: -25.320 flat angles P-C4'-P energy: -19.280 tors. eta vs tors. theta energy: -38.908 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: 6 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -454.518385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.518385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.695169 (E_RNA) where: Base-Base interactions energy: -335.144 where: short stacking energy: -120.965 Base-Backbone interact. energy: -0.555 local terms energy: -119.995596 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -21.047 flat angles C4'-P-C4' energy: -22.844 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -33.970 Dist. restrs. and SS energy: 1.177 (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: 124 Temperature: 1.300000 Total energy: -448.938471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.938471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.973237 (E_RNA) where: Base-Base interactions energy: -332.358 where: short stacking energy: -128.000 Base-Backbone interact. energy: -0.334 local terms energy: -118.281861 where: bonds (distance) C4'-P energy: -14.733 bonds (distance) P-C4' energy: -20.323 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -18.617 tors. eta vs tors. theta energy: -35.634 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -346.466874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.466874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.905996 (E_RNA) where: Base-Base interactions energy: -254.489 where: short stacking energy: -81.348 Base-Backbone interact. energy: 0.576 local terms energy: -103.993163 where: bonds (distance) C4'-P energy: -17.929 bonds (distance) P-C4' energy: -24.514 flat angles C4'-P-C4' energy: -28.780 flat angles P-C4'-P energy: -13.265 tors. eta vs tors. theta energy: -19.504 Dist. restrs. and SS energy: 11.439 (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: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -573.112742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.112742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.326583 (E_RNA) where: Base-Base interactions energy: -405.782 where: short stacking energy: -154.019 Base-Backbone interact. energy: -0.156 local terms energy: -167.388535 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.042 flat angles P-C4'-P energy: -27.061 tors. eta vs tors. theta energy: -51.151 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: 125 Temperature: 0.950000 Total energy: -558.271471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.271471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.632164 (E_RNA) where: Base-Base interactions energy: -403.191 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.010 local terms energy: -155.431094 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -23.311 flat angles C4'-P-C4' energy: -31.304 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: -51.152 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -519.084987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.084987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.633027 (E_RNA) where: Base-Base interactions energy: -372.422 where: short stacking energy: -140.929 Base-Backbone interact. energy: 2.375 local terms energy: -150.585459 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -34.358 flat angles P-C4'-P energy: -23.037 tors. eta vs tors. theta energy: -40.808 Dist. restrs. and SS energy: 1.548 (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: 125 Temperature: 1.050000 Total energy: -506.054261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.054261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.188491 (E_RNA) where: Base-Base interactions energy: -369.306 where: short stacking energy: -130.174 Base-Backbone interact. energy: -0.351 local terms energy: -136.530884 where: bonds (distance) C4'-P energy: -19.473 bonds (distance) P-C4' energy: -31.799 flat angles C4'-P-C4' energy: -26.883 flat angles P-C4'-P energy: -19.421 tors. eta vs tors. theta energy: -38.955 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -501.989353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.989353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.490069 (E_RNA) where: Base-Base interactions energy: -361.569 where: short stacking energy: -134.056 Base-Backbone interact. energy: 2.146 local terms energy: -145.067550 where: bonds (distance) C4'-P energy: -27.791 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -27.058 flat angles P-C4'-P energy: -20.528 tors. eta vs tors. theta energy: -41.156 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -479.903110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.903110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.060139 (E_RNA) where: Base-Base interactions energy: -356.521 where: short stacking energy: -133.017 Base-Backbone interact. energy: 1.965 local terms energy: -126.503561 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -24.592 flat angles C4'-P-C4' energy: -25.162 flat angles P-C4'-P energy: -19.607 tors. eta vs tors. theta energy: -38.064 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -455.304459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.304459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.232683 (E_RNA) where: Base-Base interactions energy: -333.829 where: short stacking energy: -121.064 Base-Backbone interact. energy: -0.814 local terms energy: -121.589475 where: bonds (distance) C4'-P energy: -15.565 bonds (distance) P-C4' energy: -19.994 flat angles C4'-P-C4' energy: -29.230 flat angles P-C4'-P energy: -19.786 tors. eta vs tors. theta energy: -37.014 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -472.710523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.710523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.114656 (E_RNA) where: Base-Base interactions energy: -347.829 where: short stacking energy: -125.415 Base-Backbone interact. energy: -0.381 local terms energy: -128.904894 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -24.538 flat angles C4'-P-C4' energy: -25.022 flat angles P-C4'-P energy: -17.695 tors. eta vs tors. theta energy: -35.254 Dist. restrs. and SS energy: 4.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -447.295458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.295458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.121535 (E_RNA) where: Base-Base interactions energy: -328.073 where: short stacking energy: -115.861 Base-Backbone interact. energy: 3.719 local terms energy: -126.767915 where: bonds (distance) C4'-P energy: -21.549 bonds (distance) P-C4' energy: -29.519 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -35.141 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -351.777556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.777556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.715256 (E_RNA) where: Base-Base interactions energy: -251.954 where: short stacking energy: -89.514 Base-Backbone interact. energy: -2.324 local terms energy: -112.287859 where: bonds (distance) C4'-P energy: -22.895 bonds (distance) P-C4' energy: -28.747 flat angles C4'-P-C4' energy: -24.737 flat angles P-C4'-P energy: -10.705 tors. eta vs tors. theta energy: -25.204 Dist. restrs. and SS energy: 13.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.850 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -574.064147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.064147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.398666 (E_RNA) where: Base-Base interactions energy: -407.936 where: short stacking energy: -154.589 Base-Backbone interact. energy: -0.000 local terms energy: -166.461910 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -26.868 flat angles C4'-P-C4' energy: -33.362 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -556.897735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.897735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.369338 (E_RNA) where: Base-Base interactions energy: -401.867 where: short stacking energy: -151.520 Base-Backbone interact. energy: -0.281 local terms energy: -155.221320 where: bonds (distance) C4'-P energy: -29.749 bonds (distance) P-C4' energy: -24.825 flat angles C4'-P-C4' energy: -26.211 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -49.641 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: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -522.047871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.047871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.374887 (E_RNA) where: Base-Base interactions energy: -370.877 where: short stacking energy: -136.221 Base-Backbone interact. energy: 0.113 local terms energy: -154.610354 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -31.056 flat angles C4'-P-C4' energy: -30.799 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -38.823 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: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -504.548417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.548417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.400401 (E_RNA) where: Base-Base interactions energy: -364.060 where: short stacking energy: -134.943 Base-Backbone interact. energy: -0.722 local terms energy: -142.618403 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -27.471 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 2.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -499.546394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.546394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.303631 (E_RNA) where: Base-Base interactions energy: -355.292 where: short stacking energy: -128.202 Base-Backbone interact. energy: -0.236 local terms energy: -145.775888 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -28.684 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -18.523 tors. eta vs tors. theta energy: -42.812 Dist. restrs. and SS energy: 1.757 (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: 3 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -479.993110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.993110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.921331 (E_RNA) where: Base-Base interactions energy: -348.705 where: short stacking energy: -126.755 Base-Backbone interact. energy: -1.064 local terms energy: -132.152991 where: bonds (distance) C4'-P energy: -29.521 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -26.587 flat angles P-C4'-P energy: -19.691 tors. eta vs tors. theta energy: -35.682 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: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -489.294127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.294127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.909569 (E_RNA) where: Base-Base interactions energy: -356.771 where: short stacking energy: -124.205 Base-Backbone interact. energy: -0.909 local terms energy: -132.229387 where: bonds (distance) C4'-P energy: -24.438 bonds (distance) P-C4' energy: -23.384 flat angles C4'-P-C4' energy: -28.021 flat angles P-C4'-P energy: -17.042 tors. eta vs tors. theta energy: -39.343 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: 8, replica: 8 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -472.465613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.465613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.308816 (E_RNA) where: Base-Base interactions energy: -345.608 where: short stacking energy: -123.497 Base-Backbone interact. energy: -0.051 local terms energy: -135.649660 where: bonds (distance) C4'-P energy: -16.655 bonds (distance) P-C4' energy: -28.321 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -25.019 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 8.843 (S_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: 126 Temperature: 1.300000 Total energy: -459.738880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.738880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.817063 (E_RNA) where: Base-Base interactions energy: -327.862 where: short stacking energy: -113.863 Base-Backbone interact. energy: -0.205 local terms energy: -133.749612 where: bonds (distance) C4'-P energy: -23.933 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -35.423 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -349.398802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.398802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.943838 (E_RNA) where: Base-Base interactions energy: -264.800 where: short stacking energy: -91.531 Base-Backbone interact. energy: -0.328 local terms energy: -100.367292 where: bonds (distance) C4'-P energy: -19.198 bonds (distance) P-C4' energy: -14.502 flat angles C4'-P-C4' energy: -28.504 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 15.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.551 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -568.606611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.606611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.724066 (E_RNA) where: Base-Base interactions energy: -409.784 where: short stacking energy: -159.070 Base-Backbone interact. energy: -0.001 local terms energy: -158.939263 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -27.754 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -47.823 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -562.796489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.796489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.557797 (E_RNA) where: Base-Base interactions energy: -401.926 where: short stacking energy: -157.312 Base-Backbone interact. energy: -0.025 local terms energy: -161.605947 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -31.124 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.511 tors. eta vs tors. theta energy: -52.455 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -522.208525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.208525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.880072 (E_RNA) where: Base-Base interactions energy: -371.742 where: short stacking energy: -134.249 Base-Backbone interact. energy: 3.655 local terms energy: -154.793738 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -26.089 flat angles C4'-P-C4' energy: -33.724 flat angles P-C4'-P energy: -26.140 tors. eta vs tors. theta energy: -40.775 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: 127 Temperature: 1.050000 Total energy: -507.179232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.179232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.939198 (E_RNA) where: Base-Base interactions energy: -363.306 where: short stacking energy: -128.102 Base-Backbone interact. energy: -0.936 local terms energy: -144.696990 where: bonds (distance) C4'-P energy: -21.419 bonds (distance) P-C4' energy: -28.301 flat angles C4'-P-C4' energy: -31.807 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -42.237 Dist. restrs. and SS energy: 1.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -504.038497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.038497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.976543 (E_RNA) where: Base-Base interactions energy: -359.619 where: short stacking energy: -134.880 Base-Backbone interact. energy: -1.480 local terms energy: -143.877101 where: bonds (distance) C4'-P energy: -20.908 bonds (distance) P-C4' energy: -29.687 flat angles C4'-P-C4' energy: -31.924 flat angles P-C4'-P energy: -18.997 tors. eta vs tors. theta energy: -42.361 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -490.858859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.858859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.960371 (E_RNA) where: Base-Base interactions energy: -357.320 where: short stacking energy: -131.932 Base-Backbone interact. energy: 1.362 local terms energy: -139.002782 where: bonds (distance) C4'-P energy: -22.682 bonds (distance) P-C4' energy: -20.739 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -43.697 Dist. restrs. and SS energy: 4.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -468.603036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.603036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.000899 (E_RNA) where: Base-Base interactions energy: -339.633 where: short stacking energy: -123.186 Base-Backbone interact. energy: -1.262 local terms energy: -132.106170 where: bonds (distance) C4'-P energy: -26.923 bonds (distance) P-C4' energy: -32.104 flat angles C4'-P-C4' energy: -16.091 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -39.245 Dist. restrs. and SS energy: 4.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -461.174771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.174771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.204676 (E_RNA) where: Base-Base interactions energy: -320.613 where: short stacking energy: -120.316 Base-Backbone interact. energy: -0.338 local terms energy: -145.253838 where: bonds (distance) C4'-P energy: -27.926 bonds (distance) P-C4' energy: -26.329 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -40.029 Dist. restrs. and SS energy: 5.030 (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: 8 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -468.973520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.973520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.034899 (E_RNA) where: Base-Base interactions energy: -333.094 where: short stacking energy: -124.740 Base-Backbone interact. energy: -0.285 local terms energy: -139.655863 where: bonds (distance) C4'-P energy: -21.602 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -30.674 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -39.848 Dist. restrs. and SS energy: 4.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -341.097497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.097497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.639550 (E_RNA) where: Base-Base interactions energy: -261.338 where: short stacking energy: -92.716 Base-Backbone interact. energy: 6.163 local terms energy: -102.464542 where: bonds (distance) C4'-P energy: -24.478 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -18.895 flat angles P-C4'-P energy: -13.214 tors. eta vs tors. theta energy: -22.247 Dist. restrs. and SS energy: 16.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -563.634061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.634061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.009930 (E_RNA) where: Base-Base interactions energy: -406.687 where: short stacking energy: -156.380 Base-Backbone interact. energy: -0.002 local terms energy: -157.321658 where: bonds (distance) C4'-P energy: -21.780 bonds (distance) P-C4' energy: -30.212 flat angles C4'-P-C4' energy: -30.041 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.928 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -560.201690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.201690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.477844 (E_RNA) where: Base-Base interactions energy: -395.508 where: short stacking energy: -149.065 Base-Backbone interact. energy: -0.578 local terms energy: -165.392259 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -31.631 flat angles C4'-P-C4' energy: -29.015 flat angles P-C4'-P energy: -25.541 tors. eta vs tors. theta energy: -50.001 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: 3, replica: 2 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -520.229605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.229605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.569704 (E_RNA) where: Base-Base interactions energy: -370.471 where: short stacking energy: -133.041 Base-Backbone interact. energy: -0.393 local terms energy: -150.706287 where: bonds (distance) C4'-P energy: -32.994 bonds (distance) P-C4' energy: -25.952 flat angles C4'-P-C4' energy: -30.593 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -39.052 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: 4, replica: 10 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -517.091992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.091992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.805601 (E_RNA) where: Base-Base interactions energy: -369.464 where: short stacking energy: -130.740 Base-Backbone interact. energy: -0.348 local terms energy: -147.993309 where: bonds (distance) C4'-P energy: -30.331 bonds (distance) P-C4' energy: -27.035 flat angles C4'-P-C4' energy: -26.921 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -40.724 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -511.063228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.063228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.412767 (E_RNA) where: Base-Base interactions energy: -376.935 where: short stacking energy: -136.333 Base-Backbone interact. energy: 0.016 local terms energy: -134.493337 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -23.470 flat angles C4'-P-C4' energy: -25.291 flat angles P-C4'-P energy: -19.328 tors. eta vs tors. theta energy: -41.947 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -490.430119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.430119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.314064 (E_RNA) where: Base-Base interactions energy: -358.974 where: short stacking energy: -130.896 Base-Backbone interact. energy: -1.041 local terms energy: -131.298529 where: bonds (distance) C4'-P energy: -23.177 bonds (distance) P-C4' energy: -24.603 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -474.584670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.584670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.488787 (E_RNA) where: Base-Base interactions energy: -351.475 where: short stacking energy: -129.380 Base-Backbone interact. energy: -0.436 local terms energy: -123.578025 where: bonds (distance) C4'-P energy: -22.290 bonds (distance) P-C4' energy: -16.656 flat angles C4'-P-C4' energy: -26.312 flat angles P-C4'-P energy: -19.683 tors. eta vs tors. theta energy: -38.638 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -468.298881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.298881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.456906 (E_RNA) where: Base-Base interactions energy: -352.239 where: short stacking energy: -125.778 Base-Backbone interact. energy: -0.332 local terms energy: -116.885692 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -24.715 flat angles P-C4'-P energy: -8.969 tors. eta vs tors. theta energy: -34.681 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -463.744976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.744976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.372531 (E_RNA) where: Base-Base interactions energy: -342.983 where: short stacking energy: -117.119 Base-Backbone interact. energy: -0.108 local terms energy: -122.281615 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -17.675 flat angles C4'-P-C4' energy: -29.761 flat angles P-C4'-P energy: -15.987 tors. eta vs tors. theta energy: -37.645 Dist. restrs. and SS energy: 1.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -348.696223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.696223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.292182 (E_RNA) where: Base-Base interactions energy: -250.987 where: short stacking energy: -96.701 Base-Backbone interact. energy: 0.006 local terms energy: -112.497076 where: bonds (distance) C4'-P energy: -23.179 bonds (distance) P-C4' energy: -24.734 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -13.574 tors. eta vs tors. theta energy: -25.211 Dist. restrs. and SS energy: 14.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -568.068775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.068775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.200305 (E_RNA) where: Base-Base interactions energy: -398.599 where: short stacking energy: -155.814 Base-Backbone interact. energy: -0.001 local terms energy: -169.600492 where: bonds (distance) C4'-P energy: -33.922 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -30.518 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -558.344312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.344312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.882139 (E_RNA) where: Base-Base interactions energy: -404.915 where: short stacking energy: -154.022 Base-Backbone interact. energy: -0.002 local terms energy: -153.965398 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -22.403 tors. eta vs tors. theta energy: -49.226 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: 3, replica: 2 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -521.500024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.500024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.007855 (E_RNA) where: Base-Base interactions energy: -377.688 where: short stacking energy: -139.239 Base-Backbone interact. energy: 1.602 local terms energy: -145.921711 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -38.593 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: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -516.200848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.200848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.618214 (E_RNA) where: Base-Base interactions energy: -380.569 where: short stacking energy: -132.998 Base-Backbone interact. energy: 0.050 local terms energy: -136.099688 where: bonds (distance) C4'-P energy: -23.331 bonds (distance) P-C4' energy: -21.015 flat angles C4'-P-C4' energy: -30.679 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -37.611 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -513.729839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.729839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.272272 (E_RNA) where: Base-Base interactions energy: -361.856 where: short stacking energy: -134.163 Base-Backbone interact. energy: -1.355 local terms energy: -153.060940 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -27.202 flat angles C4'-P-C4' energy: -33.378 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 2.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -491.122321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.122321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.307135 (E_RNA) where: Base-Base interactions energy: -355.605 where: short stacking energy: -127.804 Base-Backbone interact. energy: -0.365 local terms energy: -135.336380 where: bonds (distance) C4'-P energy: -21.312 bonds (distance) P-C4' energy: -19.047 flat angles C4'-P-C4' energy: -32.220 flat angles P-C4'-P energy: -24.308 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 0.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -494.863484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.863484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.490585 (E_RNA) where: Base-Base interactions energy: -357.165 where: short stacking energy: -129.347 Base-Backbone interact. energy: -0.452 local terms energy: -137.873319 where: bonds (distance) C4'-P energy: -21.951 bonds (distance) P-C4' energy: -21.386 flat angles C4'-P-C4' energy: -34.349 flat angles P-C4'-P energy: -18.730 tors. eta vs tors. theta energy: -41.459 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: 8, replica: 6 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -468.221339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.221339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.673547 (E_RNA) where: Base-Base interactions energy: -337.239 where: short stacking energy: -125.550 Base-Backbone interact. energy: -0.289 local terms energy: -133.145747 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -24.496 flat angles P-C4'-P energy: -16.085 tors. eta vs tors. theta energy: -37.434 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: 9, replica: 8 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -466.677340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.677340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.093421 (E_RNA) where: Base-Base interactions energy: -345.671 where: short stacking energy: -124.216 Base-Backbone interact. energy: 0.310 local terms energy: -122.731891 where: bonds (distance) C4'-P energy: -18.106 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -22.304 flat angles P-C4'-P energy: -22.903 tors. eta vs tors. theta energy: -36.158 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -312.411545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.411545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.177228 (E_RNA) where: Base-Base interactions energy: -215.952 where: short stacking energy: -80.005 Base-Backbone interact. energy: -1.370 local terms energy: -112.466928 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -25.555 flat angles C4'-P-C4' energy: -25.520 flat angles P-C4'-P energy: -10.252 tors. eta vs tors. theta energy: -22.282 Dist. restrs. and SS energy: 16.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.611 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -565.611608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.611608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.708372 (E_RNA) where: Base-Base interactions energy: -402.564 where: short stacking energy: -155.466 Base-Backbone interact. energy: -0.007 local terms energy: -163.137218 where: bonds (distance) C4'-P energy: -28.960 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.689 flat angles P-C4'-P energy: -24.311 tors. eta vs tors. theta energy: -52.130 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: 130 Temperature: 0.950000 Total energy: -552.677576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.677576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.208483 (E_RNA) where: Base-Base interactions energy: -391.048 where: short stacking energy: -148.290 Base-Backbone interact. energy: -0.007 local terms energy: -162.154142 where: bonds (distance) C4'-P energy: -26.213 bonds (distance) P-C4' energy: -31.895 flat angles C4'-P-C4' energy: -32.522 flat angles P-C4'-P energy: -23.212 tors. eta vs tors. theta energy: -48.313 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: 2 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -522.025969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.025969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.712594 (E_RNA) where: Base-Base interactions energy: -373.195 where: short stacking energy: -139.613 Base-Backbone interact. energy: 1.806 local terms energy: -151.323924 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -22.856 tors. eta vs tors. theta energy: -40.111 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: 4, replica: 7 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -513.172421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.172421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.199693 (E_RNA) where: Base-Base interactions energy: -372.312 where: short stacking energy: -138.501 Base-Backbone interact. energy: -1.049 local terms energy: -140.837990 where: bonds (distance) C4'-P energy: -24.077 bonds (distance) P-C4' energy: -23.093 flat angles C4'-P-C4' energy: -31.320 flat angles P-C4'-P energy: -20.300 tors. eta vs tors. theta energy: -42.049 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -502.395744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.395744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.678221 (E_RNA) where: Base-Base interactions energy: -356.614 where: short stacking energy: -130.421 Base-Backbone interact. energy: -0.619 local terms energy: -147.444812 where: bonds (distance) C4'-P energy: -23.908 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.659 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -42.396 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: 6, replica: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -497.447804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.447804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.441630 (E_RNA) where: Base-Base interactions energy: -356.049 where: short stacking energy: -135.392 Base-Backbone interact. energy: -0.587 local terms energy: -144.805807 where: bonds (distance) C4'-P energy: -27.634 bonds (distance) P-C4' energy: -21.257 flat angles C4'-P-C4' energy: -31.135 flat angles P-C4'-P energy: -22.435 tors. eta vs tors. theta energy: -42.345 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: 7, replica: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -458.294189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.294189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.854710 (E_RNA) where: Base-Base interactions energy: -345.808 where: short stacking energy: -126.981 Base-Backbone interact. energy: 2.939 local terms energy: -116.985632 where: bonds (distance) C4'-P energy: -15.603 bonds (distance) P-C4' energy: -23.609 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -17.067 tors. eta vs tors. theta energy: -37.729 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -478.129956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.129956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.597421 (E_RNA) where: Base-Base interactions energy: -351.859 where: short stacking energy: -127.436 Base-Backbone interact. energy: 3.223 local terms energy: -130.961544 where: bonds (distance) C4'-P energy: -15.590 bonds (distance) P-C4' energy: -28.533 flat angles C4'-P-C4' energy: -27.990 flat angles P-C4'-P energy: -21.951 tors. eta vs tors. theta energy: -36.897 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -471.108086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.108086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.947099 (E_RNA) where: Base-Base interactions energy: -350.864 where: short stacking energy: -124.629 Base-Backbone interact. energy: 0.147 local terms energy: -125.230836 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -23.934 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -16.279 tors. eta vs tors. theta energy: -39.907 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: 10, replica: 9 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -335.521585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.521585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.674747 (E_RNA) where: Base-Base interactions energy: -237.740 where: short stacking energy: -81.130 Base-Backbone interact. energy: -0.801 local terms energy: -109.133578 where: bonds (distance) C4'-P energy: -29.607 bonds (distance) P-C4' energy: -23.282 flat angles C4'-P-C4' energy: -20.717 flat angles P-C4'-P energy: -17.089 tors. eta vs tors. theta energy: -18.438 Dist. restrs. and SS energy: 12.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -569.579434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.932313 (E_RNA) where: Base-Base interactions energy: -405.670 where: short stacking energy: -157.736 Base-Backbone interact. energy: -0.576 local terms energy: -163.685838 where: bonds (distance) C4'-P energy: -24.152 bonds (distance) P-C4' energy: -31.019 flat angles C4'-P-C4' energy: -33.049 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -50.849 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -557.080218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.080218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.364761 (E_RNA) where: Base-Base interactions energy: -397.632 where: short stacking energy: -152.006 Base-Backbone interact. energy: 1.537 local terms energy: -161.269026 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.713 flat angles P-C4'-P energy: -21.265 tors. eta vs tors. theta energy: -51.673 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -526.065330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.065330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.114820 (E_RNA) where: Base-Base interactions energy: -375.302 where: short stacking energy: -135.350 Base-Backbone interact. energy: 0.669 local terms energy: -152.482153 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -29.372 flat angles P-C4'-P energy: -24.610 tors. eta vs tors. theta energy: -42.102 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: 4, replica: 10 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -508.840847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.840847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.168551 (E_RNA) where: Base-Base interactions energy: -361.892 where: short stacking energy: -129.540 Base-Backbone interact. energy: -0.976 local terms energy: -149.300776 where: bonds (distance) C4'-P energy: -27.975 bonds (distance) P-C4' energy: -26.763 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -21.581 tors. eta vs tors. theta energy: -38.073 Dist. restrs. and SS energy: 3.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -506.904769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.904769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.085374 (E_RNA) where: Base-Base interactions energy: -378.453 where: short stacking energy: -133.987 Base-Backbone interact. energy: 0.367 local terms energy: -128.999637 where: bonds (distance) C4'-P energy: -26.201 bonds (distance) P-C4' energy: -13.100 flat angles C4'-P-C4' energy: -30.152 flat angles P-C4'-P energy: -21.201 tors. eta vs tors. theta energy: -38.346 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: 131 Temperature: 1.150000 Total energy: -494.240751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.240751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.332554 (E_RNA) where: Base-Base interactions energy: -360.148 where: short stacking energy: -135.110 Base-Backbone interact. energy: 0.957 local terms energy: -136.141332 where: bonds (distance) C4'-P energy: -24.644 bonds (distance) P-C4' energy: -15.768 flat angles C4'-P-C4' energy: -31.986 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -40.346 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: 7, replica: 3 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -481.233590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.233590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.679187 (E_RNA) where: Base-Base interactions energy: -341.451 where: short stacking energy: -122.089 Base-Backbone interact. energy: -0.437 local terms energy: -141.790802 where: bonds (distance) C4'-P energy: -21.709 bonds (distance) P-C4' energy: -24.360 flat angles C4'-P-C4' energy: -31.461 flat angles P-C4'-P energy: -24.148 tors. eta vs tors. theta energy: -40.114 Dist. restrs. and SS energy: 2.446 (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: 8 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -492.505212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.505212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.236690 (E_RNA) where: Base-Base interactions energy: -355.420 where: short stacking energy: -120.369 Base-Backbone interact. energy: -0.552 local terms energy: -138.264153 where: bonds (distance) C4'-P energy: -22.200 bonds (distance) P-C4' energy: -31.115 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -37.392 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -459.931053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.931053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.529273 (E_RNA) where: Base-Base interactions energy: -338.599 where: short stacking energy: -125.819 Base-Backbone interact. energy: -1.152 local terms energy: -123.778363 where: bonds (distance) C4'-P energy: -16.731 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -24.993 flat angles P-C4'-P energy: -16.339 tors. eta vs tors. theta energy: -37.177 Dist. restrs. and SS energy: 3.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -313.285300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.285300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.447727 (E_RNA) where: Base-Base interactions energy: -224.733 where: short stacking energy: -78.085 Base-Backbone interact. energy: -0.651 local terms energy: -108.063660 where: bonds (distance) C4'-P energy: -24.566 bonds (distance) P-C4' energy: -23.026 flat angles C4'-P-C4' energy: -21.546 flat angles P-C4'-P energy: -14.951 tors. eta vs tors. theta energy: -23.974 Dist. restrs. and SS energy: 20.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -567.843189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.843189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.997844 (E_RNA) where: Base-Base interactions energy: -403.260 where: short stacking energy: -161.146 Base-Backbone interact. energy: -0.003 local terms energy: -164.735175 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -32.037 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -50.934 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: 2, replica: 4 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -565.935533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.935533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.324381 (E_RNA) where: Base-Base interactions energy: -404.057 where: short stacking energy: -161.392 Base-Backbone interact. energy: -0.016 local terms energy: -162.251872 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -26.788 flat angles C4'-P-C4' energy: -35.233 flat angles P-C4'-P energy: -23.470 tors. eta vs tors. theta energy: -52.083 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: 10 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -522.946626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.946626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.146316 (E_RNA) where: Base-Base interactions energy: -385.964 where: short stacking energy: -141.266 Base-Backbone interact. energy: 0.262 local terms energy: -137.444354 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -23.033 tors. eta vs tors. theta energy: -38.158 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: 2 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -499.003247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.003247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.219801 (E_RNA) where: Base-Base interactions energy: -376.049 where: short stacking energy: -140.555 Base-Backbone interact. energy: -0.177 local terms energy: -126.993319 where: bonds (distance) C4'-P energy: -23.057 bonds (distance) P-C4' energy: -26.084 flat angles C4'-P-C4' energy: -17.621 flat angles P-C4'-P energy: -20.178 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 4.217 (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: 5 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -489.543167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.543167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.116877 (E_RNA) where: Base-Base interactions energy: -355.247 where: short stacking energy: -132.932 Base-Backbone interact. energy: 0.779 local terms energy: -135.648914 where: bonds (distance) C4'-P energy: -22.807 bonds (distance) P-C4' energy: -23.580 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -21.574 tors. eta vs tors. theta energy: -39.693 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: 6, replica: 7 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -510.170377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.170377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.767382 (E_RNA) where: Base-Base interactions energy: -358.722 where: short stacking energy: -138.698 Base-Backbone interact. energy: 1.841 local terms energy: -155.886869 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -33.894 flat angles C4'-P-C4' energy: -29.727 flat angles P-C4'-P energy: -22.227 tors. eta vs tors. theta energy: -39.118 Dist. restrs. and SS energy: 2.597 (S_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: 132 Temperature: 1.200000 Total energy: -478.442769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.442769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.902043 (E_RNA) where: Base-Base interactions energy: -350.277 where: short stacking energy: -128.555 Base-Backbone interact. energy: 1.690 local terms energy: -133.314934 where: bonds (distance) C4'-P energy: -26.628 bonds (distance) P-C4' energy: -28.015 flat angles C4'-P-C4' energy: -25.720 flat angles P-C4'-P energy: -15.188 tors. eta vs tors. theta energy: -37.765 Dist. restrs. and SS energy: 3.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -468.126343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.126343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.482570 (E_RNA) where: Base-Base interactions energy: -347.280 where: short stacking energy: -122.268 Base-Backbone interact. energy: 0.966 local terms energy: -123.168523 where: bonds (distance) C4'-P energy: -23.320 bonds (distance) P-C4' energy: -19.402 flat angles C4'-P-C4' energy: -23.045 flat angles P-C4'-P energy: -20.600 tors. eta vs tors. theta energy: -36.801 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: 9, replica: 6 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -477.755392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.755392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.862813 (E_RNA) where: Base-Base interactions energy: -347.423 where: short stacking energy: -130.438 Base-Backbone interact. energy: 1.694 local terms energy: -135.133941 where: bonds (distance) C4'-P energy: -19.779 bonds (distance) P-C4' energy: -23.671 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -40.853 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -291.636548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.636548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.433205 (E_RNA) where: Base-Base interactions energy: -210.717 where: short stacking energy: -81.557 Base-Backbone interact. energy: -1.118 local terms energy: -94.598547 where: bonds (distance) C4'-P energy: -16.722 bonds (distance) P-C4' energy: -23.512 flat angles C4'-P-C4' energy: -11.628 flat angles P-C4'-P energy: -17.139 tors. eta vs tors. theta energy: -25.598 Dist. restrs. and SS energy: 14.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -562.201940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.594526 (E_RNA) where: Base-Base interactions energy: -408.274 where: short stacking energy: -154.052 Base-Backbone interact. energy: -0.042 local terms energy: -154.278424 where: bonds (distance) C4'-P energy: -28.680 bonds (distance) P-C4' energy: -23.775 flat angles C4'-P-C4' energy: -27.521 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -48.507 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -523.984477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.984477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.777225 (E_RNA) where: Base-Base interactions energy: -373.783 where: short stacking energy: -142.982 Base-Backbone interact. energy: -1.845 local terms energy: -149.149696 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -27.794 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -21.261 tors. eta vs tors. theta energy: -40.229 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -567.448521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.448521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.607125 (E_RNA) where: Base-Base interactions energy: -408.177 where: short stacking energy: -155.197 Base-Backbone interact. energy: -0.007 local terms energy: -159.423188 where: bonds (distance) C4'-P energy: -23.963 bonds (distance) P-C4' energy: -27.617 flat angles C4'-P-C4' energy: -32.248 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -50.505 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -513.399013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.399013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.490318 (E_RNA) where: Base-Base interactions energy: -375.526 where: short stacking energy: -132.549 Base-Backbone interact. energy: 1.298 local terms energy: -142.564815 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -22.027 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -37.018 Dist. restrs. and SS energy: 3.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.303 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -498.493866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.493866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.203309 (E_RNA) where: Base-Base interactions energy: -356.938 where: short stacking energy: -139.511 Base-Backbone interact. energy: 0.056 local terms energy: -145.321461 where: bonds (distance) C4'-P energy: -22.816 bonds (distance) P-C4' energy: -30.702 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.461 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 3.709 (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: 7 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -488.727263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.727263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.682420 (E_RNA) where: Base-Base interactions energy: -352.990 where: short stacking energy: -130.241 Base-Backbone interact. energy: 0.827 local terms energy: -140.519283 where: bonds (distance) C4'-P energy: -26.127 bonds (distance) P-C4' energy: -21.608 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -19.220 tors. eta vs tors. theta energy: -41.859 Dist. restrs. and SS energy: 3.955 (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: 8 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -466.264693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.264693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.285851 (E_RNA) where: Base-Base interactions energy: -333.915 where: short stacking energy: -116.505 Base-Backbone interact. energy: -0.444 local terms energy: -134.926533 where: bonds (distance) C4'-P energy: -27.237 bonds (distance) P-C4' energy: -27.074 flat angles C4'-P-C4' energy: -25.051 flat angles P-C4'-P energy: -17.650 tors. eta vs tors. theta energy: -37.916 Dist. restrs. and SS energy: 3.021 (S_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: 133 Temperature: 1.250000 Total energy: -465.888996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.888996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.224728 (E_RNA) where: Base-Base interactions energy: -341.889 where: short stacking energy: -124.950 Base-Backbone interact. energy: -0.186 local terms energy: -125.150020 where: bonds (distance) C4'-P energy: -24.760 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -22.828 flat angles P-C4'-P energy: -15.913 tors. eta vs tors. theta energy: -36.727 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: 9, replica: 3 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -470.933082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.933082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.820086 (E_RNA) where: Base-Base interactions energy: -347.504 where: short stacking energy: -125.356 Base-Backbone interact. energy: -0.688 local terms energy: -129.627895 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -24.808 flat angles C4'-P-C4' energy: -23.187 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -36.140 Dist. restrs. and SS energy: 6.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -330.400208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.400208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.264352 (E_RNA) where: Base-Base interactions energy: -242.126 where: short stacking energy: -74.820 Base-Backbone interact. energy: -0.005 local terms energy: -100.132931 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -19.990 flat angles C4'-P-C4' energy: -20.556 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -19.857 Dist. restrs. and SS energy: 11.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -566.117738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.117738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.303857 (E_RNA) where: Base-Base interactions energy: -411.398 where: short stacking energy: -154.855 Base-Backbone interact. energy: -0.283 local terms energy: -154.622210 where: bonds (distance) C4'-P energy: -19.577 bonds (distance) P-C4' energy: -25.069 flat angles C4'-P-C4' energy: -32.040 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -51.987 Dist. restrs. and SS energy: 0.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -529.670006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.670006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.390207 (E_RNA) where: Base-Base interactions energy: -380.264 where: short stacking energy: -141.238 Base-Backbone interact. energy: 1.621 local terms energy: -151.746964 where: bonds (distance) C4'-P energy: -30.587 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -40.185 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: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -554.153318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.153318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.796819 (E_RNA) where: Base-Base interactions energy: -399.957 where: short stacking energy: -153.031 Base-Backbone interact. energy: -0.072 local terms energy: -154.767495 where: bonds (distance) C4'-P energy: -19.446 bonds (distance) P-C4' energy: -32.255 flat angles C4'-P-C4' energy: -28.890 flat angles P-C4'-P energy: -24.276 tors. eta vs tors. theta energy: -49.900 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: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -510.090315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.090315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.019927 (E_RNA) where: Base-Base interactions energy: -366.582 where: short stacking energy: -129.419 Base-Backbone interact. energy: -0.338 local terms energy: -146.100289 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -33.710 flat angles P-C4'-P energy: -20.676 tors. eta vs tors. theta energy: -38.334 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: 5, replica: 7 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -501.271542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.271542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.377299 (E_RNA) where: Base-Base interactions energy: -366.264 where: short stacking energy: -134.858 Base-Backbone interact. energy: -0.163 local terms energy: -136.950808 where: bonds (distance) C4'-P energy: -21.131 bonds (distance) P-C4' energy: -25.410 flat angles C4'-P-C4' energy: -30.740 flat angles P-C4'-P energy: -21.900 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 2.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -479.359143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.359143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.466226 (E_RNA) where: Base-Base interactions energy: -351.543 where: short stacking energy: -121.842 Base-Backbone interact. energy: -0.731 local terms energy: -130.192524 where: bonds (distance) C4'-P energy: -31.308 bonds (distance) P-C4' energy: -19.395 flat angles C4'-P-C4' energy: -23.447 flat angles P-C4'-P energy: -15.940 tors. eta vs tors. theta energy: -40.102 Dist. restrs. and SS energy: 3.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -468.923213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.923213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.229279 (E_RNA) where: Base-Base interactions energy: -332.144 where: short stacking energy: -124.685 Base-Backbone interact. energy: 1.187 local terms energy: -142.272302 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -24.602 flat angles C4'-P-C4' energy: -28.279 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -39.822 Dist. restrs. and SS energy: 4.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -471.783335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.783335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.495848 (E_RNA) where: Base-Base interactions energy: -348.306 where: short stacking energy: -126.790 Base-Backbone interact. energy: -0.163 local terms energy: -125.045595 where: bonds (distance) C4'-P energy: -22.566 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -26.189 flat angles P-C4'-P energy: -16.919 tors. eta vs tors. theta energy: -37.241 Dist. restrs. and SS energy: 1.713 (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: 3 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -460.572150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.572150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.995943 (E_RNA) where: Base-Base interactions energy: -340.439 where: short stacking energy: -124.191 Base-Backbone interact. energy: -0.964 local terms energy: -120.592604 where: bonds (distance) C4'-P energy: -16.855 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -28.853 flat angles P-C4'-P energy: -12.535 tors. eta vs tors. theta energy: -35.488 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: 10, replica: 9 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -368.826625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.826625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.487360 (E_RNA) where: Base-Base interactions energy: -275.054 where: short stacking energy: -97.414 Base-Backbone interact. energy: -1.364 local terms energy: -106.069138 where: bonds (distance) C4'-P energy: -28.353 bonds (distance) P-C4' energy: -16.996 flat angles C4'-P-C4' energy: -20.066 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: -24.091 Dist. restrs. and SS energy: 13.661 (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: 135 Temperature: 0.900000 Total energy: -566.993356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.993356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.330156 (E_RNA) where: Base-Base interactions energy: -400.874 where: short stacking energy: -154.724 Base-Backbone interact. energy: -0.124 local terms energy: -166.332667 where: bonds (distance) C4'-P energy: -30.777 bonds (distance) P-C4' energy: -31.085 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -21.413 tors. eta vs tors. theta energy: -49.693 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -557.135045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.135045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.477580 (E_RNA) where: Base-Base interactions energy: -402.165 where: short stacking energy: -156.147 Base-Backbone interact. energy: -0.001 local terms energy: -155.311621 where: bonds (distance) C4'-P energy: -27.330 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -30.816 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -47.667 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: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -531.762224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.762224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.984284 (E_RNA) where: Base-Base interactions energy: -377.797 where: short stacking energy: -143.516 Base-Backbone interact. energy: 1.531 local terms energy: -156.718320 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -32.846 flat angles C4'-P-C4' energy: -34.776 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -40.953 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: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -505.984775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.984775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.114210 (E_RNA) where: Base-Base interactions energy: -380.973 where: short stacking energy: -140.111 Base-Backbone interact. energy: -0.406 local terms energy: -126.734754 where: bonds (distance) C4'-P energy: -18.604 bonds (distance) P-C4' energy: -16.772 flat angles C4'-P-C4' energy: -27.118 flat angles P-C4'-P energy: -21.131 tors. eta vs tors. theta energy: -43.110 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -508.634675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.634675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.120611 (E_RNA) where: Base-Base interactions energy: -369.659 where: short stacking energy: -128.019 Base-Backbone interact. energy: -0.496 local terms energy: -140.965164 where: bonds (distance) C4'-P energy: -22.376 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -40.008 Dist. restrs. and SS energy: 2.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -480.019572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.019572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.389869 (E_RNA) where: Base-Base interactions energy: -344.118 where: short stacking energy: -125.809 Base-Backbone interact. energy: -0.782 local terms energy: -136.490317 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.631 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -39.115 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -468.026812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.026812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.596937 (E_RNA) where: Base-Base interactions energy: -350.226 where: short stacking energy: -126.373 Base-Backbone interact. energy: 0.021 local terms energy: -124.392397 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -13.628 flat angles C4'-P-C4' energy: -29.762 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -38.715 Dist. restrs. and SS energy: 6.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -485.206193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.206193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.860875 (E_RNA) where: Base-Base interactions energy: -360.932 where: short stacking energy: -129.816 Base-Backbone interact. energy: 2.916 local terms energy: -127.845004 where: bonds (distance) C4'-P energy: -17.241 bonds (distance) P-C4' energy: -27.341 flat angles C4'-P-C4' energy: -24.510 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -476.635050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.635050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.440862 (E_RNA) where: Base-Base interactions energy: -349.755 where: short stacking energy: -134.136 Base-Backbone interact. energy: 1.812 local terms energy: -133.497776 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -22.431 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -25.090 tors. eta vs tors. theta energy: -37.592 Dist. restrs. and SS energy: 4.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -404.504159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.504159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.674394 (E_RNA) where: Base-Base interactions energy: -287.135 where: short stacking energy: -96.378 Base-Backbone interact. energy: 1.492 local terms energy: -124.031916 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -25.848 flat angles C4'-P-C4' energy: -18.800 flat angles P-C4'-P energy: -20.106 tors. eta vs tors. theta energy: -32.208 Dist. restrs. and SS energy: 5.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -570.447486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.447486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.082559 (E_RNA) where: Base-Base interactions energy: -405.414 where: short stacking energy: -157.180 Base-Backbone interact. energy: -0.002 local terms energy: -165.667007 where: bonds (distance) C4'-P energy: -33.368 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -49.989 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -560.343806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.343806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.699131 (E_RNA) where: Base-Base interactions energy: -396.175 where: short stacking energy: -152.324 Base-Backbone interact. energy: -0.003 local terms energy: -164.521240 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -28.675 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -25.695 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -518.379684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.379684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.780412 (E_RNA) where: Base-Base interactions energy: -376.917 where: short stacking energy: -129.868 Base-Backbone interact. energy: -1.853 local terms energy: -140.010677 where: bonds (distance) C4'-P energy: -24.639 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -30.584 flat angles P-C4'-P energy: -15.930 tors. eta vs tors. theta energy: -42.383 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -521.416231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.416231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.996625 (E_RNA) where: Base-Base interactions energy: -377.513 where: short stacking energy: -141.669 Base-Backbone interact. energy: -0.246 local terms energy: -144.237336 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -29.293 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -20.662 tors. eta vs tors. theta energy: -40.172 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -503.494175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.494175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.300809 (E_RNA) where: Base-Base interactions energy: -358.826 where: short stacking energy: -128.721 Base-Backbone interact. energy: -1.030 local terms energy: -144.444847 where: bonds (distance) C4'-P energy: -25.134 bonds (distance) P-C4' energy: -28.403 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -37.223 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: 7 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -499.400538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.400538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.546032 (E_RNA) where: Base-Base interactions energy: -361.773 where: short stacking energy: -128.389 Base-Backbone interact. energy: 0.092 local terms energy: -138.864495 where: bonds (distance) C4'-P energy: -20.400 bonds (distance) P-C4' energy: -26.537 flat angles C4'-P-C4' energy: -28.066 flat angles P-C4'-P energy: -24.195 tors. eta vs tors. theta energy: -39.667 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: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -472.516659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.516659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.413793 (E_RNA) where: Base-Base interactions energy: -345.918 where: short stacking energy: -123.826 Base-Backbone interact. energy: 1.926 local terms energy: -132.421992 where: bonds (distance) C4'-P energy: -24.588 bonds (distance) P-C4' energy: -25.610 flat angles C4'-P-C4' energy: -25.472 flat angles P-C4'-P energy: -18.675 tors. eta vs tors. theta energy: -38.077 Dist. restrs. and SS energy: 3.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -457.571743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.571743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.679972 (E_RNA) where: Base-Base interactions energy: -337.045 where: short stacking energy: -124.130 Base-Backbone interact. energy: -0.797 local terms energy: -123.838403 where: bonds (distance) C4'-P energy: -17.544 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -32.237 flat angles P-C4'-P energy: -15.361 tors. eta vs tors. theta energy: -37.848 Dist. restrs. and SS energy: 4.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -464.412807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.412807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.035807 (E_RNA) where: Base-Base interactions energy: -333.337 where: short stacking energy: -117.483 Base-Backbone interact. energy: -0.466 local terms energy: -132.232628 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -26.798 flat angles P-C4'-P energy: -13.937 tors. eta vs tors. theta energy: -41.577 Dist. restrs. and SS energy: 1.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -398.939902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.939902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.640436 (E_RNA) where: Base-Base interactions energy: -303.249 where: short stacking energy: -111.297 Base-Backbone interact. energy: 1.346 local terms energy: -102.738115 where: bonds (distance) C4'-P energy: -18.716 bonds (distance) P-C4' energy: -22.265 flat angles C4'-P-C4' energy: -19.439 flat angles P-C4'-P energy: -9.529 tors. eta vs tors. theta energy: -32.789 Dist. restrs. and SS energy: 5.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -570.499071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.499071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.945552 (E_RNA) where: Base-Base interactions energy: -403.720 where: short stacking energy: -154.501 Base-Backbone interact. energy: -0.003 local terms energy: -167.222424 where: bonds (distance) C4'-P energy: -27.542 bonds (distance) P-C4' energy: -32.756 flat angles C4'-P-C4' energy: -31.890 flat angles P-C4'-P energy: -25.375 tors. eta vs tors. theta energy: -49.659 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: 137 Temperature: 0.950000 Total energy: -560.723172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.723172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.975376 (E_RNA) where: Base-Base interactions energy: -405.189 where: short stacking energy: -154.305 Base-Backbone interact. energy: -0.001 local terms energy: -155.785348 where: bonds (distance) C4'-P energy: -25.762 bonds (distance) P-C4' energy: -28.149 flat angles C4'-P-C4' energy: -29.063 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -530.757705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.757705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.900788 (E_RNA) where: Base-Base interactions energy: -387.530 where: short stacking energy: -136.698 Base-Backbone interact. energy: 0.315 local terms energy: -143.685896 where: bonds (distance) C4'-P energy: -24.661 bonds (distance) P-C4' energy: -28.316 flat angles C4'-P-C4' energy: -29.430 flat angles P-C4'-P energy: -20.738 tors. eta vs tors. theta energy: -40.540 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: 6 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -507.160483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.160483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.614032 (E_RNA) where: Base-Base interactions energy: -361.674 where: short stacking energy: -128.986 Base-Backbone interact. energy: -1.437 local terms energy: -144.502461 where: bonds (distance) C4'-P energy: -22.278 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -31.218 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -39.535 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: 137 Temperature: 1.100000 Total energy: -500.908063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.908063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.678328 (E_RNA) where: Base-Base interactions energy: -364.750 where: short stacking energy: -129.901 Base-Backbone interact. energy: -0.380 local terms energy: -136.548723 where: bonds (distance) C4'-P energy: -20.132 bonds (distance) P-C4' energy: -20.295 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -19.603 tors. eta vs tors. theta energy: -42.827 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -497.770573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.770573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.138488 (E_RNA) where: Base-Base interactions energy: -364.642 where: short stacking energy: -131.259 Base-Backbone interact. energy: -0.144 local terms energy: -133.352627 where: bonds (distance) C4'-P energy: -23.607 bonds (distance) P-C4' energy: -24.234 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -38.370 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -486.610386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.610386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.966308 (E_RNA) where: Base-Base interactions energy: -348.762 where: short stacking energy: -123.237 Base-Backbone interact. energy: -0.664 local terms energy: -141.540168 where: bonds (distance) C4'-P energy: -18.841 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -39.386 Dist. restrs. and SS energy: 4.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -459.270135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.270135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.400531 (E_RNA) where: Base-Base interactions energy: -351.653 where: short stacking energy: -127.161 Base-Backbone interact. energy: -0.375 local terms energy: -110.437337 where: bonds (distance) C4'-P energy: -22.292 bonds (distance) P-C4' energy: -14.979 flat angles C4'-P-C4' energy: -23.655 flat angles P-C4'-P energy: -12.332 tors. eta vs tors. theta energy: -37.179 Dist. restrs. and SS energy: 3.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.065 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -452.983481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.983481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.386159 (E_RNA) where: Base-Base interactions energy: -336.339 where: short stacking energy: -118.772 Base-Backbone interact. energy: -0.418 local terms energy: -120.629120 where: bonds (distance) C4'-P energy: -21.316 bonds (distance) P-C4' energy: -17.865 flat angles C4'-P-C4' energy: -26.504 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -33.533 Dist. restrs. and SS energy: 4.403 (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: 9 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -407.112282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.112282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.061202 (E_RNA) where: Base-Base interactions energy: -295.722 where: short stacking energy: -103.793 Base-Backbone interact. energy: 0.007 local terms energy: -115.346932 where: bonds (distance) C4'-P energy: -16.034 bonds (distance) P-C4' energy: -25.841 flat angles C4'-P-C4' energy: -24.289 flat angles P-C4'-P energy: -17.036 tors. eta vs tors. theta energy: -32.148 Dist. restrs. and SS energy: 3.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -569.579969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.579969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.875028 (E_RNA) where: Base-Base interactions energy: -408.400 where: short stacking energy: -157.192 Base-Backbone interact. energy: -0.122 local terms energy: -161.352826 where: bonds (distance) C4'-P energy: -27.846 bonds (distance) P-C4' energy: -28.001 flat angles C4'-P-C4' energy: -30.675 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -564.535787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.535787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.823766 (E_RNA) where: Base-Base interactions energy: -401.406 where: short stacking energy: -152.900 Base-Backbone interact. energy: -0.001 local terms energy: -163.417238 where: bonds (distance) C4'-P energy: -28.095 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.207 tors. eta vs tors. theta energy: -50.650 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -514.145412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.145412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.485691 (E_RNA) where: Base-Base interactions energy: -373.566 where: short stacking energy: -139.661 Base-Backbone interact. energy: 0.812 local terms energy: -143.238287 where: bonds (distance) C4'-P energy: -29.794 bonds (distance) P-C4' energy: -20.565 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -23.139 tors. eta vs tors. theta energy: -40.707 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -505.369933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.369933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.988053 (E_RNA) where: Base-Base interactions energy: -364.669 where: short stacking energy: -131.723 Base-Backbone interact. energy: -0.129 local terms energy: -141.189739 where: bonds (distance) C4'-P energy: -18.425 bonds (distance) P-C4' energy: -28.840 flat angles C4'-P-C4' energy: -33.138 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -40.520 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: 5, replica: 10 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -500.303036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.303036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.936213 (E_RNA) where: Base-Base interactions energy: -357.799 where: short stacking energy: -134.623 Base-Backbone interact. energy: -0.412 local terms energy: -143.725066 where: bonds (distance) C4'-P energy: -26.130 bonds (distance) P-C4' energy: -26.869 flat angles C4'-P-C4' energy: -30.697 flat angles P-C4'-P energy: -21.450 tors. eta vs tors. theta energy: -38.579 Dist. restrs. and SS energy: 1.633 (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: 7 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -489.900420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.900420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.361981 (E_RNA) where: Base-Base interactions energy: -359.219 where: short stacking energy: -130.083 Base-Backbone interact. energy: -0.294 local terms energy: -130.848414 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -28.280 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -477.082523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.082523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.765861 (E_RNA) where: Base-Base interactions energy: -350.254 where: short stacking energy: -126.380 Base-Backbone interact. energy: -0.581 local terms energy: -128.941975 where: bonds (distance) C4'-P energy: -22.717 bonds (distance) P-C4' energy: -26.561 flat angles C4'-P-C4' energy: -25.474 flat angles P-C4'-P energy: -17.221 tors. eta vs tors. theta energy: -36.969 Dist. restrs. and SS energy: 2.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.011 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -465.369893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.369893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.866489 (E_RNA) where: Base-Base interactions energy: -345.841 where: short stacking energy: -118.252 Base-Backbone interact. energy: 1.281 local terms energy: -121.306351 where: bonds (distance) C4'-P energy: -17.581 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -23.853 flat angles P-C4'-P energy: -14.232 tors. eta vs tors. theta energy: -39.670 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -413.781741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.781741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.761514 (E_RNA) where: Base-Base interactions energy: -322.472 where: short stacking energy: -108.850 Base-Backbone interact. energy: -0.125 local terms energy: -103.164286 where: bonds (distance) C4'-P energy: -10.280 bonds (distance) P-C4' energy: -23.661 flat angles C4'-P-C4' energy: -24.508 flat angles P-C4'-P energy: -13.364 tors. eta vs tors. theta energy: -31.351 Dist. restrs. and SS energy: 11.980 (S_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: -434.790513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.790513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.951738 (E_RNA) where: Base-Base interactions energy: -322.201 where: short stacking energy: -117.414 Base-Backbone interact. energy: -0.550 local terms energy: -115.200514 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -13.810 flat angles C4'-P-C4' energy: -24.283 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -38.750 Dist. restrs. and SS energy: 3.161 (S_DIST_RNA) chem. 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: -569.613872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.613872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.237918 (E_RNA) where: Base-Base interactions energy: -411.215 where: short stacking energy: -159.337 Base-Backbone interact. energy: -0.610 local terms energy: -158.413154 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -24.765 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -24.556 tors. eta vs tors. theta energy: -51.816 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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -564.323561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.323561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.387591 (E_RNA) where: Base-Base interactions energy: -407.769 where: short stacking energy: -156.001 Base-Backbone interact. energy: -0.001 local terms energy: -156.617432 where: bonds (distance) C4'-P energy: -24.955 bonds (distance) P-C4' energy: -24.206 flat angles C4'-P-C4' energy: -31.327 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -49.572 Dist. restrs. and SS energy: 0.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -510.565422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.565422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.798249 (E_RNA) where: Base-Base interactions energy: -377.998 where: short stacking energy: -125.408 Base-Backbone interact. energy: 0.599 local terms energy: -133.399492 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -36.799 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: 139 Temperature: 1.050000 Total energy: -513.166456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.166456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.625480 (E_RNA) where: Base-Base interactions energy: -389.232 where: short stacking energy: -142.688 Base-Backbone interact. energy: 2.797 local terms energy: -127.190398 where: bonds (distance) C4'-P energy: -15.860 bonds (distance) P-C4' energy: -26.021 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -16.917 tors. eta vs tors. theta energy: -40.273 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -493.214084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.214084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.129936 (E_RNA) where: Base-Base interactions energy: -354.750 where: short stacking energy: -127.301 Base-Backbone interact. energy: -0.666 local terms energy: -142.713397 where: bonds (distance) C4'-P energy: -25.681 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -31.016 flat angles P-C4'-P energy: -21.148 tors. eta vs tors. theta energy: -39.231 Dist. restrs. and SS energy: 4.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -496.682245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.682245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.514046 (E_RNA) where: Base-Base interactions energy: -364.822 where: short stacking energy: -136.873 Base-Backbone interact. energy: 3.649 local terms energy: -136.340626 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -25.777 flat angles C4'-P-C4' energy: -23.359 flat angles P-C4'-P energy: -22.930 tors. eta vs tors. theta energy: -36.512 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: 7, replica: 7 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -485.377707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.377707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.396958 (E_RNA) where: Base-Base interactions energy: -352.033 where: short stacking energy: -136.590 Base-Backbone interact. energy: 0.502 local terms energy: -135.866142 where: bonds (distance) C4'-P energy: -17.602 bonds (distance) P-C4' energy: -26.180 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.238 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 2.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -472.938350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.938350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.024739 (E_RNA) where: Base-Base interactions energy: -338.312 where: short stacking energy: -117.958 Base-Backbone interact. energy: 0.677 local terms energy: -137.390184 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -23.473 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -22.728 tors. eta vs tors. theta energy: -37.855 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: 9, replica: 9 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -378.415751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.415751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.462009 (E_RNA) where: Base-Base interactions energy: -276.693 where: short stacking energy: -102.492 Base-Backbone interact. energy: 0.433 local terms energy: -112.202821 where: bonds (distance) C4'-P energy: -14.952 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -22.750 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -29.289 Dist. restrs. and SS energy: 10.046 (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: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -458.023043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.023043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.043091 (E_RNA) where: Base-Base interactions energy: -325.138 where: short stacking energy: -119.017 Base-Backbone interact. energy: 0.271 local terms energy: -137.176168 where: bonds (distance) C4'-P energy: -23.733 bonds (distance) P-C4' energy: -23.039 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -40.247 Dist. restrs. and SS energy: 4.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -565.749089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.749089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.178664 (E_RNA) where: Base-Base interactions energy: -402.852 where: short stacking energy: -158.074 Base-Backbone interact. energy: -0.697 local terms energy: -162.630099 where: bonds (distance) C4'-P energy: -22.928 bonds (distance) P-C4' energy: -33.176 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -571.259466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.259466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.264566 (E_RNA) where: Base-Base interactions energy: -404.807 where: short stacking energy: -153.357 Base-Backbone interact. energy: -0.001 local terms energy: -166.456067 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -28.318 flat angles C4'-P-C4' energy: -33.653 flat angles P-C4'-P energy: -26.282 tors. eta vs tors. theta energy: -52.475 Dist. restrs. and SS energy: 0.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -516.589608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.589608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.874650 (E_RNA) where: Base-Base interactions energy: -370.427 where: short stacking energy: -136.011 Base-Backbone interact. energy: -1.160 local terms energy: -145.287507 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -25.881 flat angles C4'-P-C4' energy: -35.121 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -497.658835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.658835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.025814 (E_RNA) where: Base-Base interactions energy: -367.522 where: short stacking energy: -127.682 Base-Backbone interact. energy: 6.161 local terms energy: -136.665218 where: bonds (distance) C4'-P energy: -26.404 bonds (distance) P-C4' energy: -22.106 flat angles C4'-P-C4' energy: -29.469 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -37.035 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: 8 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -498.588082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.588082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.447665 (E_RNA) where: Base-Base interactions energy: -360.868 where: short stacking energy: -130.296 Base-Backbone interact. energy: 1.112 local terms energy: -142.691644 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -20.681 tors. eta vs tors. theta energy: -41.466 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: 6, replica: 10 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -483.244331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.244331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.303102 (E_RNA) where: Base-Base interactions energy: -346.899 where: short stacking energy: -127.948 Base-Backbone interact. energy: -1.034 local terms energy: -138.369393 where: bonds (distance) C4'-P energy: -16.539 bonds (distance) P-C4' energy: -28.494 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -40.792 Dist. restrs. and SS energy: 3.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -476.130948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.130948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.725859 (E_RNA) where: Base-Base interactions energy: -365.818 where: short stacking energy: -126.715 Base-Backbone interact. energy: 0.686 local terms energy: -112.594534 where: bonds (distance) C4'-P energy: -19.024 bonds (distance) P-C4' energy: -16.196 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -14.586 tors. eta vs tors. theta energy: -38.444 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: 8, replica: 3 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -483.133169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.133169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.815468 (E_RNA) where: Base-Base interactions energy: -355.482 where: short stacking energy: -131.807 Base-Backbone interact. energy: 3.313 local terms energy: -133.646204 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -24.537 flat angles C4'-P-C4' energy: -24.940 flat angles P-C4'-P energy: -18.211 tors. eta vs tors. theta energy: -40.961 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: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -454.856903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.856903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.003022 (E_RNA) where: Base-Base interactions energy: -337.570 where: short stacking energy: -126.523 Base-Backbone interact. energy: -1.326 local terms energy: -121.107527 where: bonds (distance) C4'-P energy: -21.838 bonds (distance) P-C4' energy: -19.528 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -17.584 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 5.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -379.948516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.948516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.181637 (E_RNA) where: Base-Base interactions energy: -280.665 where: short stacking energy: -95.744 Base-Backbone interact. energy: -0.001 local terms energy: -111.515663 where: bonds (distance) C4'-P energy: -24.376 bonds (distance) P-C4' energy: -21.569 flat angles C4'-P-C4' energy: -19.954 flat angles P-C4'-P energy: -19.546 tors. eta vs tors. theta energy: -26.071 Dist. restrs. and SS energy: 12.233 (S_DIST_RNA) chem. 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: -572.892963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.892963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.458986 (E_RNA) where: Base-Base interactions energy: -412.012 where: short stacking energy: -162.560 Base-Backbone interact. energy: -0.001 local terms energy: -161.446435 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -26.955 flat angles C4'-P-C4' energy: -34.754 flat angles P-C4'-P energy: -22.323 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -565.101575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.101575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.572191 (E_RNA) where: Base-Base interactions energy: -404.796 where: short stacking energy: -158.612 Base-Backbone interact. energy: -0.243 local terms energy: -160.533236 where: bonds (distance) C4'-P energy: -26.756 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -30.817 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -47.892 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: 141 Temperature: 1.000000 Total energy: -525.299789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.299789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.544495 (E_RNA) where: Base-Base interactions energy: -382.613 where: short stacking energy: -139.120 Base-Backbone interact. energy: -1.729 local terms energy: -141.202636 where: bonds (distance) C4'-P energy: -30.268 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -28.515 flat angles P-C4'-P energy: -17.934 tors. eta vs tors. theta energy: -37.557 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: 141 Temperature: 1.050000 Total energy: -495.156193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.156193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.219142 (E_RNA) where: Base-Base interactions energy: -367.686 where: short stacking energy: -127.244 Base-Backbone interact. energy: -0.810 local terms energy: -129.723162 where: bonds (distance) C4'-P energy: -29.246 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -23.079 flat angles P-C4'-P energy: -19.577 tors. eta vs tors. theta energy: -39.778 Dist. restrs. and SS energy: 3.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -499.462753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.462753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.173214 (E_RNA) where: Base-Base interactions energy: -362.592 where: short stacking energy: -130.913 Base-Backbone interact. energy: -1.123 local terms energy: -137.458267 where: bonds (distance) C4'-P energy: -21.958 bonds (distance) P-C4' energy: -27.075 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -39.971 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: 6, replica: 7 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -476.773472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.773472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.383313 (E_RNA) where: Base-Base interactions energy: -348.223 where: short stacking energy: -117.344 Base-Backbone interact. energy: 0.349 local terms energy: -129.509033 where: bonds (distance) C4'-P energy: -21.967 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -26.460 flat angles P-C4'-P energy: -20.495 tors. eta vs tors. theta energy: -37.771 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -476.575130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.575130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.418860 (E_RNA) where: Base-Base interactions energy: -339.311 where: short stacking energy: -128.229 Base-Backbone interact. energy: -1.017 local terms energy: -140.091201 where: bonds (distance) C4'-P energy: -23.826 bonds (distance) P-C4' energy: -26.850 flat angles C4'-P-C4' energy: -28.209 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 3.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -481.519430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.519430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.711809 (E_RNA) where: Base-Base interactions energy: -348.171 where: short stacking energy: -130.369 Base-Backbone interact. energy: 1.353 local terms energy: -135.893989 where: bonds (distance) C4'-P energy: -25.215 bonds (distance) P-C4' energy: -27.692 flat angles C4'-P-C4' energy: -30.394 flat angles P-C4'-P energy: -14.668 tors. eta vs tors. theta energy: -37.925 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -442.048637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.048637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.815402 (E_RNA) where: Base-Base interactions energy: -326.439 where: short stacking energy: -111.409 Base-Backbone interact. energy: 3.130 local terms energy: -122.507003 where: bonds (distance) C4'-P energy: -22.797 bonds (distance) P-C4' energy: -21.231 flat angles C4'-P-C4' energy: -24.551 flat angles P-C4'-P energy: -20.241 tors. eta vs tors. theta energy: -33.688 Dist. restrs. and SS energy: 3.767 (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: 9 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -386.933768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.933768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.431338 (E_RNA) where: Base-Base interactions energy: -278.023 where: short stacking energy: -91.023 Base-Backbone interact. energy: -0.084 local terms energy: -116.324359 where: bonds (distance) C4'-P energy: -22.000 bonds (distance) P-C4' energy: -24.356 flat angles C4'-P-C4' energy: -25.302 flat angles P-C4'-P energy: -22.116 tors. eta vs tors. theta energy: -22.550 Dist. restrs. and SS energy: 7.498 (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: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -572.203224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.203224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.405937 (E_RNA) where: Base-Base interactions energy: -406.285 where: short stacking energy: -159.356 Base-Backbone interact. energy: -0.000 local terms energy: -166.120411 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -33.640 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -53.149 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -562.487507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.487507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.702396 (E_RNA) where: Base-Base interactions energy: -398.471 where: short stacking energy: -153.575 Base-Backbone interact. energy: -0.001 local terms energy: -164.230062 where: bonds (distance) C4'-P energy: -30.061 bonds (distance) P-C4' energy: -24.015 flat angles C4'-P-C4' energy: -32.923 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -51.748 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: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -527.286912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.286912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.721783 (E_RNA) where: Base-Base interactions energy: -368.270 where: short stacking energy: -133.269 Base-Backbone interact. energy: -0.422 local terms energy: -159.029955 where: bonds (distance) C4'-P energy: -30.188 bonds (distance) P-C4' energy: -28.793 flat angles C4'-P-C4' energy: -28.459 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -42.802 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -490.863913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.863913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.419738 (E_RNA) where: Base-Base interactions energy: -341.817 where: short stacking energy: -122.346 Base-Backbone interact. energy: -0.441 local terms energy: -152.162148 where: bonds (distance) C4'-P energy: -28.473 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -39.868 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -506.482174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.482174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.071873 (E_RNA) where: Base-Base interactions energy: -371.105 where: short stacking energy: -129.525 Base-Backbone interact. energy: 3.545 local terms energy: -139.511632 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -27.395 flat angles C4'-P-C4' energy: -27.944 flat angles P-C4'-P energy: -24.324 tors. eta vs tors. theta energy: -36.261 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -490.558392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.558392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.748547 (E_RNA) where: Base-Base interactions energy: -358.806 where: short stacking energy: -126.502 Base-Backbone interact. energy: -0.990 local terms energy: -133.160258 where: bonds (distance) C4'-P energy: -20.793 bonds (distance) P-C4' energy: -27.919 flat angles C4'-P-C4' energy: -25.597 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -39.390 Dist. restrs. and SS energy: 2.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.207 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -479.443805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.443805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.000069 (E_RNA) where: Base-Base interactions energy: -349.016 where: short stacking energy: -125.741 Base-Backbone interact. energy: 3.906 local terms energy: -134.889862 where: bonds (distance) C4'-P energy: -31.121 bonds (distance) P-C4' energy: -16.824 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -38.317 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: 8, replica: 10 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -489.108443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.108443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.894720 (E_RNA) where: Base-Base interactions energy: -352.539 where: short stacking energy: -125.484 Base-Backbone interact. energy: -0.930 local terms energy: -137.425033 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -28.438 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -18.680 tors. eta vs tors. theta energy: -39.410 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -446.292219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.292219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.070991 (E_RNA) where: Base-Base interactions energy: -329.658 where: short stacking energy: -117.198 Base-Backbone interact. energy: -0.405 local terms energy: -120.008393 where: bonds (distance) C4'-P energy: -25.126 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -22.042 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -33.140 Dist. restrs. and SS energy: 3.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -392.971440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.971440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.336518 (E_RNA) where: Base-Base interactions energy: -276.437 where: short stacking energy: -105.218 Base-Backbone interact. energy: -0.239 local terms energy: -124.661130 where: bonds (distance) C4'-P energy: -25.994 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -24.309 flat angles P-C4'-P energy: -18.904 tors. eta vs tors. theta energy: -27.318 Dist. restrs. and SS energy: 8.365 (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: 143 Temperature: 0.900000 Total energy: -571.841172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.841172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.203376 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -161.476 Base-Backbone interact. energy: -0.000 local terms energy: -164.958275 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -28.454 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -51.567 Dist. restrs. and SS energy: 0.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -564.286274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.286274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.842688 (E_RNA) where: Base-Base interactions energy: -404.736 where: short stacking energy: -161.351 Base-Backbone interact. energy: -0.002 local terms energy: -160.104646 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -31.295 flat angles P-C4'-P energy: -27.318 tors. eta vs tors. theta energy: -49.395 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -513.894662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.894662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.677324 (E_RNA) where: Base-Base interactions energy: -371.254 where: short stacking energy: -139.433 Base-Backbone interact. energy: 2.827 local terms energy: -146.250208 where: bonds (distance) C4'-P energy: -28.818 bonds (distance) P-C4' energy: -26.006 flat angles C4'-P-C4' energy: -27.918 flat angles P-C4'-P energy: -22.013 tors. eta vs tors. theta energy: -41.496 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -498.600875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.600875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.359325 (E_RNA) where: Base-Base interactions energy: -360.922 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.461 local terms energy: -139.975523 where: bonds (distance) C4'-P energy: -20.855 bonds (distance) P-C4' energy: -24.315 flat angles C4'-P-C4' energy: -33.650 flat angles P-C4'-P energy: -25.858 tors. eta vs tors. theta energy: -35.298 Dist. restrs. and SS energy: 2.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -493.008421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.008421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.420614 (E_RNA) where: Base-Base interactions energy: -359.208 where: short stacking energy: -134.951 Base-Backbone interact. energy: -0.573 local terms energy: -135.639925 where: bonds (distance) C4'-P energy: -20.151 bonds (distance) P-C4' energy: -28.413 flat angles C4'-P-C4' energy: -25.095 flat angles P-C4'-P energy: -19.820 tors. eta vs tors. theta energy: -42.162 Dist. restrs. and SS energy: 2.412 (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: 2 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -487.100959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.100959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.207347 (E_RNA) where: Base-Base interactions energy: -346.995 where: short stacking energy: -132.736 Base-Backbone interact. energy: -0.412 local terms energy: -142.799759 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -28.419 flat angles P-C4'-P energy: -23.343 tors. eta vs tors. theta energy: -38.539 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: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -493.449255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.449255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.096661 (E_RNA) where: Base-Base interactions energy: -353.867 where: short stacking energy: -131.516 Base-Backbone interact. energy: 1.900 local terms energy: -143.130031 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -24.881 flat angles C4'-P-C4' energy: -28.903 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -38.689 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -458.123075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.123075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.432092 (E_RNA) where: Base-Base interactions energy: -322.328 where: short stacking energy: -113.124 Base-Backbone interact. energy: -0.136 local terms energy: -138.967251 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -35.204 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -467.231906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.231906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.802201 (E_RNA) where: Base-Base interactions energy: -331.745 where: short stacking energy: -121.644 Base-Backbone interact. energy: -1.348 local terms energy: -136.709596 where: bonds (distance) C4'-P energy: -25.232 bonds (distance) P-C4' energy: -27.872 flat angles C4'-P-C4' energy: -28.231 flat angles P-C4'-P energy: -17.702 tors. eta vs tors. theta energy: -37.672 Dist. restrs. and SS energy: 2.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -369.793694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.793694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.914070 (E_RNA) where: Base-Base interactions energy: -258.024 where: short stacking energy: -90.058 Base-Backbone interact. energy: -0.024 local terms energy: -119.865932 where: bonds (distance) C4'-P energy: -19.846 bonds (distance) P-C4' energy: -27.298 flat angles C4'-P-C4' energy: -25.351 flat angles P-C4'-P energy: -23.276 tors. eta vs tors. theta energy: -24.093 Dist. restrs. and SS energy: 8.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -572.117487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.117487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.581284 (E_RNA) where: Base-Base interactions energy: -404.061 where: short stacking energy: -154.534 Base-Backbone interact. energy: -0.001 local terms energy: -168.519933 where: bonds (distance) C4'-P energy: -27.399 bonds (distance) P-C4' energy: -29.658 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -50.565 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: 2, replica: 4 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -567.065339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.065339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.283469 (E_RNA) where: Base-Base interactions energy: -404.307 where: short stacking energy: -155.338 Base-Backbone interact. energy: -0.007 local terms energy: -162.969273 where: bonds (distance) C4'-P energy: -28.966 bonds (distance) P-C4' energy: -29.264 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -50.807 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -507.805644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.805644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.241654 (E_RNA) where: Base-Base interactions energy: -369.839 where: short stacking energy: -131.580 Base-Backbone interact. energy: -0.034 local terms energy: -140.368591 where: bonds (distance) C4'-P energy: -18.618 bonds (distance) P-C4' energy: -26.492 flat angles C4'-P-C4' energy: -33.545 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -38.449 Dist. restrs. and SS energy: 2.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -498.013886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.013886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.248280 (E_RNA) where: Base-Base interactions energy: -366.040 where: short stacking energy: -134.234 Base-Backbone interact. energy: 0.366 local terms energy: -135.574094 where: bonds (distance) C4'-P energy: -23.807 bonds (distance) P-C4' energy: -22.828 flat angles C4'-P-C4' energy: -29.924 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -33.942 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: 5, replica: 2 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -497.353498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.353498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.508099 (E_RNA) where: Base-Base interactions energy: -362.324 where: short stacking energy: -134.941 Base-Backbone interact. energy: -1.386 local terms energy: -134.798172 where: bonds (distance) C4'-P energy: -23.906 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -14.105 tors. eta vs tors. theta energy: -40.998 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: 5 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -485.823162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.823162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.612518 (E_RNA) where: Base-Base interactions energy: -355.937 where: short stacking energy: -134.969 Base-Backbone interact. energy: 3.958 local terms energy: -138.547435 where: bonds (distance) C4'-P energy: -25.879 bonds (distance) P-C4' energy: -20.910 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -21.332 tors. eta vs tors. theta energy: -42.385 Dist. restrs. and SS energy: 3.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.913 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -493.550464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.550464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.383096 (E_RNA) where: Base-Base interactions energy: -362.524 where: short stacking energy: -130.114 Base-Backbone interact. energy: 0.331 local terms energy: -132.189842 where: bonds (distance) C4'-P energy: -14.681 bonds (distance) P-C4' energy: -29.600 flat angles C4'-P-C4' energy: -32.043 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -38.002 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: 3 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -468.402276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.402276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.707775 (E_RNA) where: Base-Base interactions energy: -347.986 where: short stacking energy: -125.710 Base-Backbone interact. energy: 0.748 local terms energy: -127.469951 where: bonds (distance) C4'-P energy: -18.635 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -25.827 flat angles P-C4'-P energy: -17.765 tors. eta vs tors. theta energy: -38.303 Dist. restrs. and SS energy: 6.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -474.283909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.283909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.818533 (E_RNA) where: Base-Base interactions energy: -339.709 where: short stacking energy: -125.387 Base-Backbone interact. energy: 0.199 local terms energy: -136.308117 where: bonds (distance) C4'-P energy: -19.265 bonds (distance) P-C4' energy: -25.105 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -21.954 tors. eta vs tors. theta energy: -40.095 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: 10, replica: 9 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -375.651575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.651575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.949368 (E_RNA) where: Base-Base interactions energy: -280.819 where: short stacking energy: -93.213 Base-Backbone interact. energy: 1.897 local terms energy: -104.027473 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -16.758 flat angles C4'-P-C4' energy: -19.252 flat angles P-C4'-P energy: -16.534 tors. eta vs tors. theta energy: -26.989 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -574.071815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.071815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.236258 (E_RNA) where: Base-Base interactions energy: -407.913 where: short stacking energy: -161.248 Base-Backbone interact. energy: -0.002 local terms energy: -166.321558 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -28.482 flat angles C4'-P-C4' energy: -33.366 flat angles P-C4'-P energy: -26.243 tors. eta vs tors. theta energy: -52.290 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -576.519786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.519786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.146167 (E_RNA) where: Base-Base interactions energy: -408.511 where: short stacking energy: -162.388 Base-Backbone interact. energy: -0.042 local terms energy: -168.593269 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -31.231 flat angles C4'-P-C4' energy: -30.972 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -51.398 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -532.140602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.140602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.322277 (E_RNA) where: Base-Base interactions energy: -381.573 where: short stacking energy: -140.473 Base-Backbone interact. energy: -0.114 local terms energy: -150.635042 where: bonds (distance) C4'-P energy: -23.823 bonds (distance) P-C4' energy: -30.301 flat angles C4'-P-C4' energy: -30.990 flat angles P-C4'-P energy: -22.981 tors. eta vs tors. theta energy: -42.540 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -509.090284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.090284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.615521 (E_RNA) where: Base-Base interactions energy: -359.074 where: short stacking energy: -125.625 Base-Backbone interact. energy: -0.435 local terms energy: -150.106843 where: bonds (distance) C4'-P energy: -26.933 bonds (distance) P-C4' energy: -29.257 flat angles C4'-P-C4' energy: -31.012 flat angles P-C4'-P energy: -21.041 tors. eta vs tors. theta energy: -41.863 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: 7 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -491.027759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.027759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.192386 (E_RNA) where: Base-Base interactions energy: -358.568 where: short stacking energy: -130.235 Base-Backbone interact. energy: -0.215 local terms energy: -133.409937 where: bonds (distance) C4'-P energy: -24.427 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -28.550 flat angles P-C4'-P energy: -16.784 tors. eta vs tors. theta energy: -34.757 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -496.182871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.182871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.700698 (E_RNA) where: Base-Base interactions energy: -362.133 where: short stacking energy: -135.011 Base-Backbone interact. energy: -0.437 local terms energy: -134.131018 where: bonds (distance) C4'-P energy: -19.835 bonds (distance) P-C4' energy: -25.929 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -16.541 tors. eta vs tors. theta energy: -39.117 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: 7, replica: 5 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -479.478903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.478903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.182516 (E_RNA) where: Base-Base interactions energy: -348.575 where: short stacking energy: -122.452 Base-Backbone interact. energy: -2.371 local terms energy: -129.236183 where: bonds (distance) C4'-P energy: -24.011 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -25.250 flat angles P-C4'-P energy: -18.437 tors. eta vs tors. theta energy: -37.451 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: 3 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -483.118739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.118739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.243559 (E_RNA) where: Base-Base interactions energy: -357.187 where: short stacking energy: -129.037 Base-Backbone interact. energy: -0.067 local terms energy: -126.989289 where: bonds (distance) C4'-P energy: -22.363 bonds (distance) P-C4' energy: -24.811 flat angles C4'-P-C4' energy: -25.432 flat angles P-C4'-P energy: -16.897 tors. eta vs tors. theta energy: -37.486 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: 9, replica: 10 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -459.548722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.548722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.991821 (E_RNA) where: Base-Base interactions energy: -338.783 where: short stacking energy: -120.933 Base-Backbone interact. energy: -0.340 local terms energy: -122.868868 where: bonds (distance) C4'-P energy: -23.532 bonds (distance) P-C4' energy: -22.574 flat angles C4'-P-C4' energy: -23.988 flat angles P-C4'-P energy: -17.469 tors. eta vs tors. theta energy: -35.306 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: 10, replica: 9 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -370.250088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.250088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.242251 (E_RNA) where: Base-Base interactions energy: -264.405 where: short stacking energy: -92.413 Base-Backbone interact. energy: -0.140 local terms energy: -113.696566 where: bonds (distance) C4'-P energy: -26.884 bonds (distance) P-C4' energy: -24.345 flat angles C4'-P-C4' energy: -23.804 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -24.480 Dist. restrs. and SS energy: 7.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -568.210825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.210825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.521080 (E_RNA) where: Base-Base interactions energy: -402.710 where: short stacking energy: -155.057 Base-Backbone interact. energy: -0.007 local terms energy: -165.803977 where: bonds (distance) C4'-P energy: -34.117 bonds (distance) P-C4' energy: -28.235 flat angles C4'-P-C4' energy: -33.039 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -49.443 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: 146 Temperature: 0.950000 Total energy: -563.972478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.972478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.228780 (E_RNA) where: Base-Base interactions energy: -402.640 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.122 local terms energy: -161.466955 where: bonds (distance) C4'-P energy: -19.954 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -525.856212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.856212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.644857 (E_RNA) where: Base-Base interactions energy: -372.409 where: short stacking energy: -137.414 Base-Backbone interact. energy: -2.061 local terms energy: -152.175492 where: bonds (distance) C4'-P energy: -26.214 bonds (distance) P-C4' energy: -28.068 flat angles C4'-P-C4' energy: -32.009 flat angles P-C4'-P energy: -22.973 tors. eta vs tors. theta energy: -42.912 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: 2 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -509.966691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.966691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.819986 (E_RNA) where: Base-Base interactions energy: -360.097 where: short stacking energy: -133.105 Base-Backbone interact. energy: -1.886 local terms energy: -149.836838 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -25.465 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 1.853 (S_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: 146 Temperature: 1.100000 Total energy: -494.228690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.228690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.482301 (E_RNA) where: Base-Base interactions energy: -373.343 where: short stacking energy: -130.275 Base-Backbone interact. energy: 1.801 local terms energy: -123.940412 where: bonds (distance) C4'-P energy: -25.666 bonds (distance) P-C4' energy: -21.765 flat angles C4'-P-C4' energy: -28.229 flat angles P-C4'-P energy: -8.888 tors. eta vs tors. theta energy: -39.393 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: 6, replica: 7 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -477.184918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.184918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.947786 (E_RNA) where: Base-Base interactions energy: -346.321 where: short stacking energy: -124.355 Base-Backbone interact. energy: 0.555 local terms energy: -135.181267 where: bonds (distance) C4'-P energy: -25.545 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -31.157 flat angles P-C4'-P energy: -17.440 tors. eta vs tors. theta energy: -41.786 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: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -485.713288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.713288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.052533 (E_RNA) where: Base-Base interactions energy: -361.017 where: short stacking energy: -125.634 Base-Backbone interact. energy: -0.420 local terms energy: -127.615574 where: bonds (distance) C4'-P energy: -19.297 bonds (distance) P-C4' energy: -20.187 flat angles C4'-P-C4' energy: -31.286 flat angles P-C4'-P energy: -17.912 tors. eta vs tors. theta energy: -38.933 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: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -471.694951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.694951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.707189 (E_RNA) where: Base-Base interactions energy: -358.691 where: short stacking energy: -138.466 Base-Backbone interact. energy: 3.665 local terms energy: -119.153039 where: bonds (distance) C4'-P energy: -17.774 bonds (distance) P-C4' energy: -20.106 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -15.488 tors. eta vs tors. theta energy: -38.316 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.471 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -460.218119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.218119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.913598 (E_RNA) where: Base-Base interactions energy: -352.088 where: short stacking energy: -132.360 Base-Backbone interact. energy: 3.553 local terms energy: -112.378392 where: bonds (distance) C4'-P energy: -18.030 bonds (distance) P-C4' energy: -23.736 flat angles C4'-P-C4' energy: -21.072 flat angles P-C4'-P energy: -14.527 tors. eta vs tors. theta energy: -35.012 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: 10, replica: 9 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -353.103542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.103542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.249259 (E_RNA) where: Base-Base interactions energy: -262.954 where: short stacking energy: -90.097 Base-Backbone interact. energy: 1.136 local terms energy: -100.431192 where: bonds (distance) C4'-P energy: -11.036 bonds (distance) P-C4' energy: -22.770 flat angles C4'-P-C4' energy: -19.668 flat angles P-C4'-P energy: -20.269 tors. eta vs tors. theta energy: -26.688 Dist. restrs. and SS energy: 9.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -571.599188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.599188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.891448 (E_RNA) where: Base-Base interactions energy: -408.458 where: short stacking energy: -156.238 Base-Backbone interact. energy: -0.001 local terms energy: -163.432353 where: bonds (distance) C4'-P energy: -21.373 bonds (distance) P-C4' energy: -33.989 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -27.140 tors. eta vs tors. theta energy: -51.586 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -567.591229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.591229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.939774 (E_RNA) where: Base-Base interactions energy: -399.006 where: short stacking energy: -156.176 Base-Backbone interact. energy: -0.001 local terms energy: -168.933221 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -29.674 flat angles P-C4'-P energy: -26.175 tors. eta vs tors. theta energy: -49.192 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: 147 Temperature: 1.000000 Total energy: -525.086287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.086287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.191814 (E_RNA) where: Base-Base interactions energy: -388.152 where: short stacking energy: -145.534 Base-Backbone interact. energy: 0.860 local terms energy: -138.899896 where: bonds (distance) C4'-P energy: -23.319 bonds (distance) P-C4' energy: -28.256 flat angles C4'-P-C4' energy: -27.878 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: -40.139 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: 4, replica: 2 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -518.206606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.206606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.367657 (E_RNA) where: Base-Base interactions energy: -369.831 where: short stacking energy: -138.788 Base-Backbone interact. energy: -0.452 local terms energy: -149.085026 where: bonds (distance) C4'-P energy: -30.298 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -29.765 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 1.161 (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: 8 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -502.970459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.970459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.557929 (E_RNA) where: Base-Base interactions energy: -365.886 where: short stacking energy: -139.909 Base-Backbone interact. energy: 0.417 local terms energy: -138.273275 where: bonds (distance) C4'-P energy: -16.931 bonds (distance) P-C4' energy: -30.069 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -40.063 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -489.817891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.817891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.723691 (E_RNA) where: Base-Base interactions energy: -351.500 where: short stacking energy: -128.269 Base-Backbone interact. energy: -0.405 local terms energy: -140.818657 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -23.702 tors. eta vs tors. theta energy: -40.520 Dist. restrs. and SS energy: 2.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -469.666298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.666298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.150081 (E_RNA) where: Base-Base interactions energy: -345.073 where: short stacking energy: -120.207 Base-Backbone interact. energy: 1.310 local terms energy: -128.387831 where: bonds (distance) C4'-P energy: -21.204 bonds (distance) P-C4' energy: -23.747 flat angles C4'-P-C4' energy: -27.847 flat angles P-C4'-P energy: -18.148 tors. eta vs tors. theta energy: -37.442 Dist. restrs. and SS energy: 2.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -469.578202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.578202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.332098 (E_RNA) where: Base-Base interactions energy: -335.532 where: short stacking energy: -123.744 Base-Backbone interact. energy: -1.682 local terms energy: -134.117837 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -27.259 flat angles C4'-P-C4' energy: -24.917 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -41.663 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -460.088050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.088050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.153432 (E_RNA) where: Base-Base interactions energy: -346.755 where: short stacking energy: -128.968 Base-Backbone interact. energy: -0.814 local terms energy: -117.583754 where: bonds (distance) C4'-P energy: -15.310 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -15.444 tors. eta vs tors. theta energy: -36.093 Dist. restrs. and SS energy: 5.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -366.997203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.997203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.092929 (E_RNA) where: Base-Base interactions energy: -264.800 where: short stacking energy: -95.226 Base-Backbone interact. energy: -1.306 local terms energy: -113.986465 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -23.385 flat angles C4'-P-C4' energy: -20.815 flat angles P-C4'-P energy: -9.975 tors. eta vs tors. theta energy: -31.050 Dist. restrs. and SS energy: 13.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -573.334895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.334895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.849502 (E_RNA) where: Base-Base interactions energy: -403.032 where: short stacking energy: -159.312 Base-Backbone interact. energy: -0.005 local terms energy: -170.812857 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -27.836 flat angles C4'-P-C4' energy: -33.562 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -51.335 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: 2, replica: 4 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -561.555777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.555777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.728245 (E_RNA) where: Base-Base interactions energy: -397.164 where: short stacking energy: -146.635 Base-Backbone interact. energy: -0.148 local terms energy: -164.415903 where: bonds (distance) C4'-P energy: -23.864 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -51.876 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: 6 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -521.121189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.121189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.107947 (E_RNA) where: Base-Base interactions energy: -375.659 where: short stacking energy: -141.925 Base-Backbone interact. energy: 0.004 local terms energy: -146.452164 where: bonds (distance) C4'-P energy: -25.561 bonds (distance) P-C4' energy: -28.837 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -40.854 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: 2 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -516.773431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.773431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.413694 (E_RNA) where: Base-Base interactions energy: -378.657 where: short stacking energy: -139.514 Base-Backbone interact. energy: 2.952 local terms energy: -141.708389 where: bonds (distance) C4'-P energy: -25.023 bonds (distance) P-C4' energy: -28.351 flat angles C4'-P-C4' energy: -32.368 flat angles P-C4'-P energy: -17.454 tors. eta vs tors. theta energy: -38.513 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: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -501.951599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.951599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.328871 (E_RNA) where: Base-Base interactions energy: -363.944 where: short stacking energy: -135.675 Base-Backbone interact. energy: 0.243 local terms energy: -139.627393 where: bonds (distance) C4'-P energy: -25.025 bonds (distance) P-C4' energy: -25.947 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -22.535 tors. eta vs tors. theta energy: -36.479 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: 6, replica: 7 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -494.104474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.104474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.353847 (E_RNA) where: Base-Base interactions energy: -362.922 where: short stacking energy: -133.178 Base-Backbone interact. energy: -0.286 local terms energy: -132.146071 where: bonds (distance) C4'-P energy: -26.776 bonds (distance) P-C4' energy: -24.168 flat angles C4'-P-C4' energy: -24.645 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -35.579 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -482.709820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.709820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.723591 (E_RNA) where: Base-Base interactions energy: -359.354 where: short stacking energy: -132.224 Base-Backbone interact. energy: -1.978 local terms energy: -124.391723 where: bonds (distance) C4'-P energy: -26.698 bonds (distance) P-C4' energy: -18.379 flat angles C4'-P-C4' energy: -19.602 flat angles P-C4'-P energy: -21.297 tors. eta vs tors. theta energy: -38.415 Dist. restrs. and SS energy: 3.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -455.810850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.810850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.502949 (E_RNA) where: Base-Base interactions energy: -338.935 where: short stacking energy: -131.538 Base-Backbone interact. energy: 0.235 local terms energy: -118.802510 where: bonds (distance) C4'-P energy: -14.594 bonds (distance) P-C4' energy: -24.350 flat angles C4'-P-C4' energy: -29.266 flat angles P-C4'-P energy: -12.212 tors. eta vs tors. theta energy: -38.381 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -451.283025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.283025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.645202 (E_RNA) where: Base-Base interactions energy: -342.504 where: short stacking energy: -124.804 Base-Backbone interact. energy: 0.227 local terms energy: -115.727829 where: bonds (distance) C4'-P energy: -22.207 bonds (distance) P-C4' energy: -18.435 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -13.002 tors. eta vs tors. theta energy: -33.360 Dist. restrs. and SS energy: 5.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.360 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -348.582998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.582998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.423922 (E_RNA) where: Base-Base interactions energy: -244.928 where: short stacking energy: -93.512 Base-Backbone interact. energy: -0.069 local terms energy: -110.427103 where: bonds (distance) C4'-P energy: -20.149 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -19.569 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -24.839 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -571.981261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.981261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.498703 (E_RNA) where: Base-Base interactions energy: -406.342 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.001 local terms energy: -166.156097 where: bonds (distance) C4'-P energy: -27.997 bonds (distance) P-C4' energy: -28.121 flat angles C4'-P-C4' energy: -36.194 flat angles P-C4'-P energy: -23.972 tors. eta vs tors. theta energy: -49.872 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: 2, replica: 4 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -561.640619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.640619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.844246 (E_RNA) where: Base-Base interactions energy: -400.046 where: short stacking energy: -155.010 Base-Backbone interact. energy: -0.001 local terms energy: -161.797272 where: bonds (distance) C4'-P energy: -28.363 bonds (distance) P-C4' energy: -32.015 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -23.570 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -523.801065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.801065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.167915 (E_RNA) where: Base-Base interactions energy: -382.708 where: short stacking energy: -142.384 Base-Backbone interact. energy: 2.373 local terms energy: -143.832571 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -510.272167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.272167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.999797 (E_RNA) where: Base-Base interactions energy: -368.932 where: short stacking energy: -135.085 Base-Backbone interact. energy: 0.018 local terms energy: -142.085206 where: bonds (distance) C4'-P energy: -19.417 bonds (distance) P-C4' energy: -31.185 flat angles C4'-P-C4' energy: -30.329 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -38.829 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: 8 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -496.358634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.358634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.934582 (E_RNA) where: Base-Base interactions energy: -355.578 where: short stacking energy: -132.959 Base-Backbone interact. energy: -0.645 local terms energy: -141.711593 where: bonds (distance) C4'-P energy: -32.539 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -27.150 flat angles P-C4'-P energy: -17.118 tors. eta vs tors. theta energy: -35.601 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -503.451023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.451023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.536898 (E_RNA) where: Base-Base interactions energy: -369.974 where: short stacking energy: -136.682 Base-Backbone interact. energy: -0.532 local terms energy: -134.031057 where: bonds (distance) C4'-P energy: -18.353 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -38.871 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: 10 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -483.008734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.008734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.846121 (E_RNA) where: Base-Base interactions energy: -353.752 where: short stacking energy: -124.246 Base-Backbone interact. energy: -1.029 local terms energy: -129.064587 where: bonds (distance) C4'-P energy: -21.574 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -15.369 tors. eta vs tors. theta energy: -39.623 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -455.461754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.461754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.269404 (E_RNA) where: Base-Base interactions energy: -342.497 where: short stacking energy: -114.792 Base-Backbone interact. energy: 1.563 local terms energy: -121.069356 where: bonds (distance) C4'-P energy: -15.177 bonds (distance) P-C4' energy: -19.377 flat angles C4'-P-C4' energy: -27.804 flat angles P-C4'-P energy: -20.609 tors. eta vs tors. theta energy: -38.102 Dist. restrs. and SS energy: 1.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.735 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -471.451877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.451877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.133043 (E_RNA) where: Base-Base interactions energy: -339.458 where: short stacking energy: -129.211 Base-Backbone interact. energy: 1.849 local terms energy: -135.524728 where: bonds (distance) C4'-P energy: -28.471 bonds (distance) P-C4' energy: -26.905 flat angles C4'-P-C4' energy: -27.270 flat angles P-C4'-P energy: -17.908 tors. eta vs tors. theta energy: -34.970 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: 10, replica: 9 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -346.856649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.856649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.550603 (E_RNA) where: Base-Base interactions energy: -262.128 where: short stacking energy: -78.973 Base-Backbone interact. energy: -0.614 local terms energy: -99.808509 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -21.352 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -12.593 tors. eta vs tors. theta energy: -18.832 Dist. restrs. and SS energy: 15.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -562.952555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.952555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.315873 (E_RNA) where: Base-Base interactions energy: -403.074 where: short stacking energy: -160.193 Base-Backbone interact. energy: -0.000 local terms energy: -160.241604 where: bonds (distance) C4'-P energy: -26.439 bonds (distance) P-C4' energy: -29.362 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -25.448 tors. eta vs tors. theta energy: -46.365 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: 1 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -564.421098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.421098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.645120 (E_RNA) where: Base-Base interactions energy: -398.433 where: short stacking energy: -151.850 Base-Backbone interact. energy: -0.124 local terms energy: -166.087447 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -31.897 flat angles C4'-P-C4' energy: -33.036 flat angles P-C4'-P energy: -25.423 tors. eta vs tors. theta energy: -49.812 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: 6 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -518.783983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.783983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.527751 (E_RNA) where: Base-Base interactions energy: -371.045 where: short stacking energy: -139.297 Base-Backbone interact. energy: 0.361 local terms energy: -148.844512 where: bonds (distance) C4'-P energy: -30.392 bonds (distance) P-C4' energy: -25.352 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.784 tors. eta vs tors. theta energy: -39.056 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: 150 Temperature: 1.050000 Total energy: -501.875607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.875607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.064645 (E_RNA) where: Base-Base interactions energy: -369.265 where: short stacking energy: -134.532 Base-Backbone interact. energy: 2.658 local terms energy: -137.457479 where: bonds (distance) C4'-P energy: -22.500 bonds (distance) P-C4' energy: -27.947 flat angles C4'-P-C4' energy: -26.362 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -39.516 Dist. restrs. and SS energy: 2.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -499.472932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.472932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.944151 (E_RNA) where: Base-Base interactions energy: -364.908 where: short stacking energy: -121.847 Base-Backbone interact. energy: 0.263 local terms energy: -135.298739 where: bonds (distance) C4'-P energy: -20.120 bonds (distance) P-C4' energy: -29.486 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -14.051 tors. eta vs tors. theta energy: -37.406 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: 8 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -494.560053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.560053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.336788 (E_RNA) where: Base-Base interactions energy: -347.915 where: short stacking energy: -126.898 Base-Backbone interact. energy: 0.885 local terms energy: -150.307738 where: bonds (distance) C4'-P energy: -27.067 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -32.253 flat angles P-C4'-P energy: -19.521 tors. eta vs tors. theta energy: -40.450 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: 7, replica: 10 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -485.336860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.336860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.618467 (E_RNA) where: Base-Base interactions energy: -342.204 where: short stacking energy: -134.569 Base-Backbone interact. energy: -1.243 local terms energy: -147.171524 where: bonds (distance) C4'-P energy: -22.931 bonds (distance) P-C4' energy: -29.743 flat angles C4'-P-C4' energy: -30.371 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -42.337 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -465.313488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.313488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.218780 (E_RNA) where: Base-Base interactions energy: -342.557 where: short stacking energy: -132.130 Base-Backbone interact. energy: 0.796 local terms energy: -127.177370 where: bonds (distance) C4'-P energy: -18.556 bonds (distance) P-C4' energy: -25.319 flat angles C4'-P-C4' energy: -23.527 flat angles P-C4'-P energy: -21.609 tors. eta vs tors. theta energy: -38.167 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.719 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -349.527356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.527356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.093903 (E_RNA) where: Base-Base interactions energy: -250.051 where: short stacking energy: -85.528 Base-Backbone interact. energy: -0.103 local terms energy: -109.940402 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -25.255 flat angles C4'-P-C4' energy: -20.050 flat angles P-C4'-P energy: -19.113 tors. eta vs tors. theta energy: -21.636 Dist. restrs. and SS energy: 10.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -447.821942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.821942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.030353 (E_RNA) where: Base-Base interactions energy: -328.123 where: short stacking energy: -117.970 Base-Backbone interact. energy: 1.506 local terms energy: -123.413224 where: bonds (distance) C4'-P energy: -20.982 bonds (distance) P-C4' energy: -26.668 flat angles C4'-P-C4' energy: -20.802 flat angles P-C4'-P energy: -17.628 tors. eta vs tors. theta energy: -37.333 Dist. restrs. and SS energy: 2.208 (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: 151 Temperature: 0.900000 Total energy: -566.585509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.585509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.777629 (E_RNA) where: Base-Base interactions energy: -406.307 where: short stacking energy: -156.254 Base-Backbone interact. energy: -0.000 local terms energy: -160.470364 where: bonds (distance) C4'-P energy: -29.247 bonds (distance) P-C4' energy: -27.612 flat angles C4'-P-C4' energy: -29.280 flat angles P-C4'-P energy: -25.032 tors. eta vs tors. theta energy: -49.299 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: 151 Temperature: 0.950000 Total energy: -562.062430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.062430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.371156 (E_RNA) where: Base-Base interactions energy: -399.549 where: short stacking energy: -157.185 Base-Backbone interact. energy: -0.001 local terms energy: -162.821519 where: bonds (distance) C4'-P energy: -27.055 bonds (distance) P-C4' energy: -27.422 flat angles C4'-P-C4' energy: -30.514 flat angles P-C4'-P energy: -26.118 tors. eta vs tors. theta energy: -51.712 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -524.245553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.245553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.283864 (E_RNA) where: Base-Base interactions energy: -387.163 where: short stacking energy: -141.789 Base-Backbone interact. energy: -0.314 local terms energy: -137.805987 where: bonds (distance) C4'-P energy: -27.465 bonds (distance) P-C4' energy: -26.844 flat angles C4'-P-C4' energy: -21.600 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -499.310569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.310569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.469576 (E_RNA) where: Base-Base interactions energy: -358.224 where: short stacking energy: -125.543 Base-Backbone interact. energy: -0.746 local terms energy: -141.499192 where: bonds (distance) C4'-P energy: -23.653 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.610 flat angles P-C4'-P energy: -22.183 tors. eta vs tors. theta energy: -37.237 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: 5, replica: 7 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -491.027284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.027284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.207231 (E_RNA) where: Base-Base interactions energy: -357.654 where: short stacking energy: -129.207 Base-Backbone interact. energy: -0.289 local terms energy: -134.264746 where: bonds (distance) C4'-P energy: -20.674 bonds (distance) P-C4' energy: -28.226 flat angles C4'-P-C4' energy: -32.554 flat angles P-C4'-P energy: -16.639 tors. eta vs tors. theta energy: -36.173 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -493.124533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.124533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.215549 (E_RNA) where: Base-Base interactions energy: -361.362 where: short stacking energy: -134.274 Base-Backbone interact. energy: -0.491 local terms energy: -135.362468 where: bonds (distance) C4'-P energy: -23.238 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -38.810 Dist. restrs. and SS energy: 4.091 (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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -477.151922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.151922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.017170 (E_RNA) where: Base-Base interactions energy: -356.909 where: short stacking energy: -127.729 Base-Backbone interact. energy: -0.098 local terms energy: -121.010437 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -19.743 flat angles C4'-P-C4' energy: -24.585 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -36.838 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -473.460958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.460958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.359209 (E_RNA) where: Base-Base interactions energy: -347.167 where: short stacking energy: -131.455 Base-Backbone interact. energy: -0.373 local terms energy: -131.997588 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -24.179 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -40.722 Dist. restrs. and SS energy: 4.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.178 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -359.017971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.017971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.583132 (E_RNA) where: Base-Base interactions energy: -253.578 where: short stacking energy: -92.939 Base-Backbone interact. energy: -0.614 local terms energy: -114.391247 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -19.189 flat angles C4'-P-C4' energy: -24.497 flat angles P-C4'-P energy: -16.047 tors. eta vs tors. theta energy: -27.414 Dist. restrs. and SS energy: 9.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -420.572073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.572073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.284211 (E_RNA) where: Base-Base interactions energy: -308.410 where: short stacking energy: -109.380 Base-Backbone interact. energy: -0.366 local terms energy: -116.508416 where: bonds (distance) C4'-P energy: -17.506 bonds (distance) P-C4' energy: -19.068 flat angles C4'-P-C4' energy: -29.101 flat angles P-C4'-P energy: -18.741 tors. eta vs tors. theta energy: -32.093 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -572.193423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.193423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.582626 (E_RNA) where: Base-Base interactions energy: -408.470 where: short stacking energy: -155.771 Base-Backbone interact. energy: -0.000 local terms energy: -164.112248 where: bonds (distance) C4'-P energy: -27.689 bonds (distance) P-C4' energy: -31.661 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -50.418 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: 4 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -559.367980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.367980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.670449 (E_RNA) where: Base-Base interactions energy: -403.380 where: short stacking energy: -153.826 Base-Backbone interact. energy: -0.002 local terms energy: -156.289206 where: bonds (distance) C4'-P energy: -26.118 bonds (distance) P-C4' energy: -28.050 flat angles C4'-P-C4' energy: -29.487 flat angles P-C4'-P energy: -22.244 tors. eta vs tors. theta energy: -50.390 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: 152 Temperature: 1.000000 Total energy: -506.702546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.702546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.123379 (E_RNA) where: Base-Base interactions energy: -363.706 where: short stacking energy: -129.367 Base-Backbone interact. energy: 0.498 local terms energy: -145.915372 where: bonds (distance) C4'-P energy: -26.611 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -39.943 Dist. restrs. and SS energy: 2.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -523.753325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.753325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.483853 (E_RNA) where: Base-Base interactions energy: -372.484 where: short stacking energy: -136.941 Base-Backbone interact. energy: 0.416 local terms energy: -152.414983 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -34.045 flat angles P-C4'-P energy: -20.025 tors. eta vs tors. theta energy: -41.279 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: 5, replica: 7 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -474.258387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.258387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.707392 (E_RNA) where: Base-Base interactions energy: -342.895 where: short stacking energy: -126.701 Base-Backbone interact. energy: -0.484 local terms energy: -135.329060 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -25.536 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 4.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -508.617002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.617002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.520353 (E_RNA) where: Base-Base interactions energy: -370.995 where: short stacking energy: -137.996 Base-Backbone interact. energy: -0.144 local terms energy: -140.381812 where: bonds (distance) C4'-P energy: -16.222 bonds (distance) P-C4' energy: -31.447 flat angles C4'-P-C4' energy: -29.592 flat angles P-C4'-P energy: -25.060 tors. eta vs tors. theta energy: -38.061 Dist. restrs. and SS energy: 2.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -482.118017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.118017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.192120 (E_RNA) where: Base-Base interactions energy: -355.608 where: short stacking energy: -125.081 Base-Backbone interact. energy: 2.241 local terms energy: -129.825208 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -20.478 flat angles C4'-P-C4' energy: -26.867 flat angles P-C4'-P energy: -19.841 tors. eta vs tors. theta energy: -37.232 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: 8, replica: 8 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -479.187925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.187925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.339204 (E_RNA) where: Base-Base interactions energy: -345.843 where: short stacking energy: -127.054 Base-Backbone interact. energy: 2.358 local terms energy: -136.854593 where: bonds (distance) C4'-P energy: -21.872 bonds (distance) P-C4' energy: -27.789 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -38.676 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: 9, replica: 3 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -436.340952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.340952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.245358 (E_RNA) where: Base-Base interactions energy: -309.024 where: short stacking energy: -111.556 Base-Backbone interact. energy: 1.353 local terms energy: -133.574422 where: bonds (distance) C4'-P energy: -21.966 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -25.106 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 4.904 (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: 9 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -348.780421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.780421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.964093 (E_RNA) where: Base-Base interactions energy: -254.253 where: short stacking energy: -95.469 Base-Backbone interact. energy: -0.467 local terms energy: -111.243553 where: bonds (distance) C4'-P energy: -22.089 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -24.161 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -28.288 Dist. restrs. and SS energy: 17.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -564.511002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.511002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.627332 (E_RNA) where: Base-Base interactions energy: -409.014 where: short stacking energy: -163.395 Base-Backbone interact. energy: -0.000 local terms energy: -155.612876 where: bonds (distance) C4'-P energy: -22.962 bonds (distance) P-C4' energy: -26.586 flat angles C4'-P-C4' energy: -31.977 flat angles P-C4'-P energy: -25.635 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -558.803105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.803105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.239353 (E_RNA) where: Base-Base interactions energy: -401.821 where: short stacking energy: -155.867 Base-Backbone interact. energy: -0.001 local terms energy: -157.417877 where: bonds (distance) C4'-P energy: -27.319 bonds (distance) P-C4' energy: -29.744 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -47.062 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: 3, replica: 2 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -524.945395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.945395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.461859 (E_RNA) where: Base-Base interactions energy: -366.785 where: short stacking energy: -134.317 Base-Backbone interact. energy: -1.950 local terms energy: -156.726658 where: bonds (distance) C4'-P energy: -29.769 bonds (distance) P-C4' energy: -29.725 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -24.473 tors. eta vs tors. theta energy: -41.124 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: 4, replica: 6 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -511.055032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.055032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.512962 (E_RNA) where: Base-Base interactions energy: -370.397 where: short stacking energy: -128.368 Base-Backbone interact. energy: -1.259 local terms energy: -139.857162 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -28.476 flat angles C4'-P-C4' energy: -27.305 flat angles P-C4'-P energy: -20.533 tors. eta vs tors. theta energy: -39.125 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -491.973477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.973477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.493809 (E_RNA) where: Base-Base interactions energy: -350.526 where: short stacking energy: -130.358 Base-Backbone interact. energy: 6.728 local terms energy: -151.696206 where: bonds (distance) C4'-P energy: -23.802 bonds (distance) P-C4' energy: -31.504 flat angles C4'-P-C4' energy: -31.703 flat angles P-C4'-P energy: -23.925 tors. eta vs tors. theta energy: -40.761 Dist. restrs. and SS energy: 3.520 (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: 5 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -490.168803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.168803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.723247 (E_RNA) where: Base-Base interactions energy: -353.279 where: short stacking energy: -125.075 Base-Backbone interact. energy: 0.272 local terms energy: -137.716341 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.269 flat angles C4'-P-C4' energy: -29.628 flat angles P-C4'-P energy: -19.208 tors. eta vs tors. theta energy: -37.342 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -474.873715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.873715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.573594 (E_RNA) where: Base-Base interactions energy: -349.774 where: short stacking energy: -120.927 Base-Backbone interact. energy: 2.493 local terms energy: -131.292493 where: bonds (distance) C4'-P energy: -21.446 bonds (distance) P-C4' energy: -21.425 flat angles C4'-P-C4' energy: -31.174 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -36.295 Dist. restrs. and SS energy: 3.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -454.701327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.701327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.919193 (E_RNA) where: Base-Base interactions energy: -325.233 where: short stacking energy: -121.982 Base-Backbone interact. energy: -0.285 local terms energy: -134.400874 where: bonds (distance) C4'-P energy: -24.414 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -23.523 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -35.143 Dist. restrs. and SS energy: 5.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -447.496883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.496883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.562394 (E_RNA) where: Base-Base interactions energy: -332.770 where: short stacking energy: -129.687 Base-Backbone interact. energy: 0.448 local terms energy: -120.240053 where: bonds (distance) C4'-P energy: -19.838 bonds (distance) P-C4' energy: -20.193 flat angles C4'-P-C4' energy: -19.208 flat angles P-C4'-P energy: -21.257 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 5.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -328.346463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.346463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.537746 (E_RNA) where: Base-Base interactions energy: -243.895 where: short stacking energy: -81.158 Base-Backbone interact. energy: -0.944 local terms energy: -93.698237 where: bonds (distance) C4'-P energy: -24.742 bonds (distance) P-C4' energy: -16.830 flat angles C4'-P-C4' energy: -23.538 flat angles P-C4'-P energy: -6.535 tors. eta vs tors. theta energy: -22.053 Dist. restrs. and SS energy: 10.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -570.804309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.804309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.102100 (E_RNA) where: Base-Base interactions energy: -405.091 where: short stacking energy: -158.042 Base-Backbone interact. energy: -0.008 local terms energy: -166.003377 where: bonds (distance) C4'-P energy: -29.989 bonds (distance) P-C4' energy: -28.850 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -26.177 tors. eta vs tors. theta energy: -49.552 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -561.243531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.243531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.781468 (E_RNA) where: Base-Base interactions energy: -411.242 where: short stacking energy: -160.017 Base-Backbone interact. energy: -0.003 local terms energy: -150.536698 where: bonds (distance) C4'-P energy: -17.904 bonds (distance) P-C4' energy: -30.431 flat angles C4'-P-C4' energy: -27.203 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -50.516 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: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -522.389278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.389278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.712566 (E_RNA) where: Base-Base interactions energy: -372.905 where: short stacking energy: -132.607 Base-Backbone interact. energy: 0.104 local terms energy: -149.911145 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.195 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -39.847 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: 2 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -502.397567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.397567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.464841 (E_RNA) where: Base-Base interactions energy: -356.708 where: short stacking energy: -131.139 Base-Backbone interact. energy: -1.008 local terms energy: -147.748859 where: bonds (distance) C4'-P energy: -28.312 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -25.023 flat angles P-C4'-P energy: -24.548 tors. eta vs tors. theta energy: -40.857 Dist. restrs. and SS energy: 3.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -508.332241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.332241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.754756 (E_RNA) where: Base-Base interactions energy: -365.897 where: short stacking energy: -131.149 Base-Backbone interact. energy: -2.276 local terms energy: -140.581900 where: bonds (distance) C4'-P energy: -25.340 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -35.316 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: -37.379 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -497.751647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.751647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.422578 (E_RNA) where: Base-Base interactions energy: -372.327 where: short stacking energy: -139.920 Base-Backbone interact. energy: -1.164 local terms energy: -124.931418 where: bonds (distance) C4'-P energy: -20.399 bonds (distance) P-C4' energy: -13.821 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -17.773 tors. eta vs tors. theta energy: -42.080 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: 7, replica: 10 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -484.300694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.300694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.772422 (E_RNA) where: Base-Base interactions energy: -349.892 where: short stacking energy: -129.051 Base-Backbone interact. energy: -0.917 local terms energy: -134.962988 where: bonds (distance) C4'-P energy: -27.512 bonds (distance) P-C4' energy: -22.941 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -17.947 tors. eta vs tors. theta energy: -39.607 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -462.593358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.593358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.925098 (E_RNA) where: Base-Base interactions energy: -341.887 where: short stacking energy: -121.092 Base-Backbone interact. energy: 5.797 local terms energy: -134.631506 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -31.669 flat angles C4'-P-C4' energy: -26.834 flat angles P-C4'-P energy: -13.617 tors. eta vs tors. theta energy: -34.775 Dist. restrs. and SS energy: 4.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.796 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -451.135011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.135011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.086459 (E_RNA) where: Base-Base interactions energy: -331.220 where: short stacking energy: -120.300 Base-Backbone interact. energy: -1.067 local terms energy: -121.800233 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -22.569 flat angles C4'-P-C4' energy: -23.846 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -36.808 Dist. restrs. and SS energy: 2.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -313.365687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.365687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.515602 (E_RNA) where: Base-Base interactions energy: -231.148 where: short stacking energy: -84.741 Base-Backbone interact. energy: 1.780 local terms energy: -100.147364 where: bonds (distance) C4'-P energy: -21.047 bonds (distance) P-C4' energy: -19.947 flat angles C4'-P-C4' energy: -26.151 flat angles P-C4'-P energy: -15.056 tors. eta vs tors. theta energy: -17.947 Dist. restrs. and SS energy: 16.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -570.309545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.309545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.605640 (E_RNA) where: Base-Base interactions energy: -405.004 where: short stacking energy: -156.298 Base-Backbone interact. energy: -0.004 local terms energy: -165.597582 where: bonds (distance) C4'-P energy: -32.121 bonds (distance) P-C4' energy: -25.892 flat angles C4'-P-C4' energy: -34.165 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -563.263882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.263882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.585791 (E_RNA) where: Base-Base interactions energy: -403.500 where: short stacking energy: -157.115 Base-Backbone interact. energy: -0.003 local terms energy: -160.083615 where: bonds (distance) C4'-P energy: -28.444 bonds (distance) P-C4' energy: -26.697 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -22.912 tors. eta vs tors. theta energy: -51.535 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -523.433527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.433527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.826186 (E_RNA) where: Base-Base interactions energy: -381.193 where: short stacking energy: -133.432 Base-Backbone interact. energy: 1.127 local terms energy: -143.760653 where: bonds (distance) C4'-P energy: -23.670 bonds (distance) P-C4' energy: -28.614 flat angles C4'-P-C4' energy: -32.653 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -39.443 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -517.551082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.551082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.331089 (E_RNA) where: Base-Base interactions energy: -365.182 where: short stacking energy: -128.205 Base-Backbone interact. energy: 0.040 local terms energy: -153.188776 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -31.582 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -41.742 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -504.033053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.033053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.404337 (E_RNA) where: Base-Base interactions energy: -376.882 where: short stacking energy: -132.567 Base-Backbone interact. energy: -0.683 local terms energy: -127.171154 where: bonds (distance) C4'-P energy: -18.812 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -29.498 flat angles P-C4'-P energy: -19.256 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.332 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -502.423492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.423492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.224514 (E_RNA) where: Base-Base interactions energy: -358.462 where: short stacking energy: -123.891 Base-Backbone interact. energy: -1.856 local terms energy: -142.906018 where: bonds (distance) C4'-P energy: -23.974 bonds (distance) P-C4' energy: -31.812 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -18.809 tors. eta vs tors. theta energy: -39.744 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -484.880645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.880645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.595032 (E_RNA) where: Base-Base interactions energy: -352.969 where: short stacking energy: -127.783 Base-Backbone interact. energy: -0.426 local terms energy: -132.200261 where: bonds (distance) C4'-P energy: -15.401 bonds (distance) P-C4' energy: -23.850 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -38.205 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -470.858699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.858699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.080028 (E_RNA) where: Base-Base interactions energy: -339.859 where: short stacking energy: -127.001 Base-Backbone interact. energy: -0.160 local terms energy: -132.061461 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -21.533 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -38.281 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -464.529300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.529300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.786717 (E_RNA) where: Base-Base interactions energy: -347.720 where: short stacking energy: -130.184 Base-Backbone interact. energy: -0.134 local terms energy: -121.924653 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -25.394 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -12.031 tors. eta vs tors. theta energy: -32.757 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.992 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -300.760608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.760608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.906074 (E_RNA) where: Base-Base interactions energy: -236.281 where: short stacking energy: -76.284 Base-Backbone interact. energy: -0.448 local terms energy: -79.176776 where: bonds (distance) C4'-P energy: -15.294 bonds (distance) P-C4' energy: -20.375 flat angles C4'-P-C4' energy: -12.960 flat angles P-C4'-P energy: -11.731 tors. eta vs tors. theta energy: -18.817 Dist. restrs. and SS energy: 15.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -564.036982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.036982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.617628 (E_RNA) where: Base-Base interactions energy: -411.573 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.001 local terms energy: -153.043587 where: bonds (distance) C4'-P energy: -21.424 bonds (distance) P-C4' energy: -27.086 flat angles C4'-P-C4' energy: -28.797 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -50.039 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: 2, replica: 4 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -563.309133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.309133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.787498 (E_RNA) where: Base-Base interactions energy: -403.545 where: short stacking energy: -159.306 Base-Backbone interact. energy: -0.350 local terms energy: -159.891788 where: bonds (distance) C4'-P energy: -25.559 bonds (distance) P-C4' energy: -26.828 flat angles C4'-P-C4' energy: -33.407 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.522 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: 3, replica: 6 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -524.337484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.337484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.880470 (E_RNA) where: Base-Base interactions energy: -380.724 where: short stacking energy: -140.840 Base-Backbone interact. energy: 0.710 local terms energy: -144.866461 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -26.707 flat angles C4'-P-C4' energy: -29.639 flat angles P-C4'-P energy: -20.704 tors. eta vs tors. theta energy: -42.029 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: 2 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -517.882038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.882038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.518300 (E_RNA) where: Base-Base interactions energy: -365.186 where: short stacking energy: -133.455 Base-Backbone interact. energy: 0.229 local terms energy: -153.561112 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -30.386 flat angles C4'-P-C4' energy: -32.927 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -43.190 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -512.975554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.975554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.303222 (E_RNA) where: Base-Base interactions energy: -384.063 where: short stacking energy: -138.011 Base-Backbone interact. energy: 1.358 local terms energy: -130.597446 where: bonds (distance) C4'-P energy: -15.262 bonds (distance) P-C4' energy: -22.014 flat angles C4'-P-C4' energy: -31.574 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -40.094 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -475.876602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.876602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.834719 (E_RNA) where: Base-Base interactions energy: -355.869 where: short stacking energy: -130.575 Base-Backbone interact. energy: 3.280 local terms energy: -127.245796 where: bonds (distance) C4'-P energy: -18.870 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -29.271 flat angles P-C4'-P energy: -19.272 tors. eta vs tors. theta energy: -36.780 Dist. restrs. and SS energy: 3.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -484.067205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.067205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.508369 (E_RNA) where: Base-Base interactions energy: -359.804 where: short stacking energy: -127.918 Base-Backbone interact. energy: 1.974 local terms energy: -126.679277 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -19.102 flat angles C4'-P-C4' energy: -28.346 flat angles P-C4'-P energy: -15.270 tors. eta vs tors. theta energy: -42.099 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -471.272892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.272892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.097457 (E_RNA) where: Base-Base interactions energy: -342.140 where: short stacking energy: -128.526 Base-Backbone interact. energy: -1.567 local terms energy: -129.390693 where: bonds (distance) C4'-P energy: -20.385 bonds (distance) P-C4' energy: -20.821 flat angles C4'-P-C4' energy: -25.740 flat angles P-C4'-P energy: -25.246 tors. eta vs tors. theta energy: -37.197 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -438.453315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.453315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.104463 (E_RNA) where: Base-Base interactions energy: -321.202 where: short stacking energy: -106.968 Base-Backbone interact. energy: 0.218 local terms energy: -120.854381 where: bonds (distance) C4'-P energy: -22.487 bonds (distance) P-C4' energy: -21.196 flat angles C4'-P-C4' energy: -27.771 flat angles P-C4'-P energy: -16.859 tors. eta vs tors. theta energy: -32.541 Dist. restrs. and SS energy: 2.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.733 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -288.781670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.781670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.267495 (E_RNA) where: Base-Base interactions energy: -212.611 where: short stacking energy: -74.326 Base-Backbone interact. energy: 1.460 local terms energy: -96.116431 where: bonds (distance) C4'-P energy: -21.229 bonds (distance) P-C4' energy: -30.383 flat angles C4'-P-C4' energy: -12.748 flat angles P-C4'-P energy: -11.246 tors. eta vs tors. theta energy: -20.510 Dist. restrs. and SS energy: 18.486 (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: 157 Temperature: 0.900000 Total energy: -568.439822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.439822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.851861 (E_RNA) where: Base-Base interactions energy: -405.138 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.002 local terms energy: -163.711378 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -31.869 flat angles C4'-P-C4' energy: -28.436 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -556.050389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.050389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.435186 (E_RNA) where: Base-Base interactions energy: -400.914 where: short stacking energy: -157.778 Base-Backbone interact. energy: 0.430 local terms energy: -155.951588 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: -48.990 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: 6 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -527.619189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.619189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.151077 (E_RNA) where: Base-Base interactions energy: -377.894 where: short stacking energy: -135.599 Base-Backbone interact. energy: -0.155 local terms energy: -150.102622 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -27.656 flat angles P-C4'-P energy: -24.040 tors. eta vs tors. theta energy: -42.049 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: 5 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -518.064726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.064726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.456766 (E_RNA) where: Base-Base interactions energy: -378.070 where: short stacking energy: -141.341 Base-Backbone interact. energy: 0.609 local terms energy: -140.996170 where: bonds (distance) C4'-P energy: -21.818 bonds (distance) P-C4' energy: -28.662 flat angles C4'-P-C4' energy: -27.200 flat angles P-C4'-P energy: -23.223 tors. eta vs tors. theta energy: -40.093 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -505.401140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.401140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.032770 (E_RNA) where: Base-Base interactions energy: -361.106 where: short stacking energy: -133.685 Base-Backbone interact. energy: -0.708 local terms energy: -145.218468 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -30.930 flat angles P-C4'-P energy: -21.798 tors. eta vs tors. theta energy: -39.823 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -484.743716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.743716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.495665 (E_RNA) where: Base-Base interactions energy: -359.092 where: short stacking energy: -129.754 Base-Backbone interact. energy: 2.994 local terms energy: -133.214927 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -23.739 flat angles C4'-P-C4' energy: -25.913 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -39.194 Dist. restrs. and SS energy: 2.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.817 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -468.948913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.948913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.871350 (E_RNA) where: Base-Base interactions energy: -338.910 where: short stacking energy: -120.224 Base-Backbone interact. energy: -0.302 local terms energy: -132.658819 where: bonds (distance) C4'-P energy: -28.073 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -24.614 flat angles P-C4'-P energy: -18.276 tors. eta vs tors. theta energy: -35.531 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: 3 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -472.754842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.754842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.416114 (E_RNA) where: Base-Base interactions energy: -347.310 where: short stacking energy: -132.867 Base-Backbone interact. energy: 0.782 local terms energy: -128.058574 where: bonds (distance) C4'-P energy: -20.020 bonds (distance) P-C4' energy: -22.316 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -36.372 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.171 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -458.400324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.400324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.148536 (E_RNA) where: Base-Base interactions energy: -323.255 where: short stacking energy: -116.984 Base-Backbone interact. energy: 2.856 local terms energy: -139.914165 where: bonds (distance) C4'-P energy: -27.005 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -32.629 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -35.773 Dist. restrs. and SS energy: 1.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.165 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -268.045877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.045877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.325418 (E_RNA) where: Base-Base interactions energy: -195.771 where: short stacking energy: -66.055 Base-Backbone interact. energy: -1.285 local terms energy: -88.270112 where: bonds (distance) C4'-P energy: -22.754 bonds (distance) P-C4' energy: -26.841 flat angles C4'-P-C4' energy: -19.209 flat angles P-C4'-P energy: -7.753 tors. eta vs tors. theta energy: -11.713 Dist. restrs. and SS energy: 17.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -568.255190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.255190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.608119 (E_RNA) where: Base-Base interactions energy: -413.601 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.006 local terms energy: -155.000750 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -21.804 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -23.841 tors. eta vs tors. theta energy: -51.284 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -561.983166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.983166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.336567 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -160.657 Base-Backbone interact. energy: -0.297 local terms energy: -157.565784 where: bonds (distance) C4'-P energy: -26.442 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -34.225 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -51.403 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: 5 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -516.585822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.585822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.105056 (E_RNA) where: Base-Base interactions energy: -369.828 where: short stacking energy: -135.185 Base-Backbone interact. energy: -0.023 local terms energy: -147.254575 where: bonds (distance) C4'-P energy: -24.678 bonds (distance) P-C4' energy: -27.706 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -24.372 tors. eta vs tors. theta energy: -41.000 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: 6 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -522.242854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.242854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.395827 (E_RNA) where: Base-Base interactions energy: -377.781 where: short stacking energy: -138.763 Base-Backbone interact. energy: 0.790 local terms energy: -146.404788 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -26.830 flat angles C4'-P-C4' energy: -30.554 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -40.429 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: 5, replica: 2 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -502.740605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.740605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.052042 (E_RNA) where: Base-Base interactions energy: -377.962 where: short stacking energy: -135.084 Base-Backbone interact. energy: 0.512 local terms energy: -125.601878 where: bonds (distance) C4'-P energy: -15.469 bonds (distance) P-C4' energy: -25.743 flat angles C4'-P-C4' energy: -27.953 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -39.735 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: 10 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -487.850918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.850918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.017322 (E_RNA) where: Base-Base interactions energy: -364.896 where: short stacking energy: -128.029 Base-Backbone interact. energy: 2.179 local terms energy: -126.472468 where: bonds (distance) C4'-P energy: -14.229 bonds (distance) P-C4' energy: -18.744 flat angles C4'-P-C4' energy: -31.528 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -40.866 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.172 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -466.165607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.165607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.437593 (E_RNA) where: Base-Base interactions energy: -335.434 where: short stacking energy: -115.568 Base-Backbone interact. energy: 0.541 local terms energy: -134.545188 where: bonds (distance) C4'-P energy: -15.863 bonds (distance) P-C4' energy: -25.972 flat angles C4'-P-C4' energy: -31.943 flat angles P-C4'-P energy: -22.896 tors. eta vs tors. theta energy: -37.871 Dist. restrs. and SS energy: 3.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -466.935190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.935190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.405991 (E_RNA) where: Base-Base interactions energy: -342.673 where: short stacking energy: -120.935 Base-Backbone interact. energy: 0.268 local terms energy: -129.001456 where: bonds (distance) C4'-P energy: -17.446 bonds (distance) P-C4' energy: -29.028 flat angles C4'-P-C4' energy: -24.512 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -35.578 Dist. restrs. and SS energy: 4.471 (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: 8 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -442.498117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.498117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.971466 (E_RNA) where: Base-Base interactions energy: -325.874 where: short stacking energy: -123.006 Base-Backbone interact. energy: -0.630 local terms energy: -121.220471 where: bonds (distance) C4'-P energy: -17.753 bonds (distance) P-C4' energy: -21.964 flat angles C4'-P-C4' energy: -28.971 flat angles P-C4'-P energy: -16.197 tors. eta vs tors. theta energy: -36.336 Dist. restrs. and SS energy: 2.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.753 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -306.194541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.194541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.171979 (E_RNA) where: Base-Base interactions energy: -213.386 where: short stacking energy: -66.242 Base-Backbone interact. energy: -0.641 local terms energy: -111.145082 where: bonds (distance) C4'-P energy: -18.264 bonds (distance) P-C4' energy: -26.824 flat angles C4'-P-C4' energy: -22.052 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -25.267 Dist. restrs. and SS energy: 18.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -566.866482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.866482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.252409 (E_RNA) where: Base-Base interactions energy: -401.161 where: short stacking energy: -153.752 Base-Backbone interact. energy: -0.002 local terms energy: -166.089673 where: bonds (distance) C4'-P energy: -26.554 bonds (distance) P-C4' energy: -32.453 flat angles C4'-P-C4' energy: -31.184 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -536.264016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.264016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.275418 (E_RNA) where: Base-Base interactions energy: -385.676 where: short stacking energy: -136.622 Base-Backbone interact. energy: 0.518 local terms energy: -152.116781 where: bonds (distance) C4'-P energy: -25.829 bonds (distance) P-C4' energy: -30.735 flat angles C4'-P-C4' energy: -31.153 flat angles P-C4'-P energy: -23.777 tors. eta vs tors. theta energy: -40.623 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -559.558305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.558305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.220621 (E_RNA) where: Base-Base interactions energy: -401.881 where: short stacking energy: -155.553 Base-Backbone interact. energy: -0.016 local terms energy: -158.323835 where: bonds (distance) C4'-P energy: -21.590 bonds (distance) P-C4' energy: -33.359 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -23.910 tors. eta vs tors. theta energy: -49.212 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: 4, replica: 2 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -515.410919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.410919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.892800 (E_RNA) where: Base-Base interactions energy: -366.647 where: short stacking energy: -134.511 Base-Backbone interact. energy: 1.878 local terms energy: -151.123826 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -30.265 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -42.105 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -511.753383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.753383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.266846 (E_RNA) where: Base-Base interactions energy: -367.011 where: short stacking energy: -132.674 Base-Backbone interact. energy: -0.308 local terms energy: -144.948683 where: bonds (distance) C4'-P energy: -27.614 bonds (distance) P-C4' energy: -28.143 flat angles C4'-P-C4' energy: -27.686 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -40.743 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: 10 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -498.668225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.668225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.176129 (E_RNA) where: Base-Base interactions energy: -362.921 where: short stacking energy: -135.359 Base-Backbone interact. energy: -0.601 local terms energy: -135.654136 where: bonds (distance) C4'-P energy: -19.739 bonds (distance) P-C4' energy: -31.586 flat angles C4'-P-C4' energy: -26.244 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -40.410 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: 3 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -475.397670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.397670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.790760 (E_RNA) where: Base-Base interactions energy: -355.638 where: short stacking energy: -134.318 Base-Backbone interact. energy: 1.819 local terms energy: -123.971806 where: bonds (distance) C4'-P energy: -17.545 bonds (distance) P-C4' energy: -19.534 flat angles C4'-P-C4' energy: -25.452 flat angles P-C4'-P energy: -22.708 tors. eta vs tors. theta energy: -38.733 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: 8 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -458.272206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.272206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.142955 (E_RNA) where: Base-Base interactions energy: -338.373 where: short stacking energy: -108.423 Base-Backbone interact. energy: 1.227 local terms energy: -124.996729 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -21.413 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -18.429 tors. eta vs tors. theta energy: -34.264 Dist. restrs. and SS energy: 3.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -455.540276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.540276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.894390 (E_RNA) where: Base-Base interactions energy: -338.994 where: short stacking energy: -115.788 Base-Backbone interact. energy: -0.220 local terms energy: -121.962686 where: bonds (distance) C4'-P energy: -18.810 bonds (distance) P-C4' energy: -22.193 flat angles C4'-P-C4' energy: -26.253 flat angles P-C4'-P energy: -19.973 tors. eta vs tors. theta energy: -34.734 Dist. restrs. and SS energy: 2.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.283 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -325.564017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.564017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.232472 (E_RNA) where: Base-Base interactions energy: -237.695 where: short stacking energy: -74.366 Base-Backbone interact. energy: 1.614 local terms energy: -107.151487 where: bonds (distance) C4'-P energy: -22.523 bonds (distance) P-C4' energy: -21.510 flat angles C4'-P-C4' energy: -24.964 flat angles P-C4'-P energy: -16.966 tors. eta vs tors. theta energy: -21.188 Dist. restrs. and SS energy: 17.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -562.667311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.667311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.235941 (E_RNA) where: Base-Base interactions energy: -402.526 where: short stacking energy: -156.662 Base-Backbone interact. energy: -0.001 local terms energy: -160.708475 where: bonds (distance) C4'-P energy: -32.366 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -28.660 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -524.117086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.117086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.680278 (E_RNA) where: Base-Base interactions energy: -375.215 where: short stacking energy: -138.322 Base-Backbone interact. energy: 1.414 local terms energy: -151.879661 where: bonds (distance) C4'-P energy: -29.836 bonds (distance) P-C4' energy: -25.919 flat angles C4'-P-C4' energy: -32.681 flat angles P-C4'-P energy: -23.346 tors. eta vs tors. theta energy: -40.097 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: 3, replica: 2 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -523.843668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.843668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.039558 (E_RNA) where: Base-Base interactions energy: -384.925 where: short stacking energy: -139.318 Base-Backbone interact. energy: -0.792 local terms energy: -138.322626 where: bonds (distance) C4'-P energy: -22.538 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -42.419 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: 1 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -543.797010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.797010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.230093 (E_RNA) where: Base-Base interactions energy: -394.424 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.015 local terms energy: -149.790658 where: bonds (distance) C4'-P energy: -20.931 bonds (distance) P-C4' energy: -28.283 flat angles C4'-P-C4' energy: -28.548 flat angles P-C4'-P energy: -23.863 tors. eta vs tors. theta energy: -48.165 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: 10 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -498.973155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.973155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.057810 (E_RNA) where: Base-Base interactions energy: -360.968 where: short stacking energy: -133.502 Base-Backbone interact. energy: -0.747 local terms energy: -138.343090 where: bonds (distance) C4'-P energy: -28.641 bonds (distance) P-C4' energy: -20.875 flat angles C4'-P-C4' energy: -26.033 flat angles P-C4'-P energy: -24.703 tors. eta vs tors. theta energy: -38.091 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -497.892491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.892491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.713964 (E_RNA) where: Base-Base interactions energy: -364.852 where: short stacking energy: -129.355 Base-Backbone interact. energy: 9.325 local terms energy: -143.186444 where: bonds (distance) C4'-P energy: -23.391 bonds (distance) P-C4' energy: -30.111 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -20.109 tors. eta vs tors. theta energy: -39.691 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -474.064208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.064208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.101006 (E_RNA) where: Base-Base interactions energy: -355.741 where: short stacking energy: -129.751 Base-Backbone interact. energy: 0.864 local terms energy: -120.223986 where: bonds (distance) C4'-P energy: -21.990 bonds (distance) P-C4' energy: -21.616 flat angles C4'-P-C4' energy: -24.893 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -34.241 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -476.457604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.457604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.829937 (E_RNA) where: Base-Base interactions energy: -357.267 where: short stacking energy: -134.100 Base-Backbone interact. energy: 4.247 local terms energy: -125.142624 where: bonds (distance) C4'-P energy: -24.631 bonds (distance) P-C4' energy: -25.994 flat angles C4'-P-C4' energy: -22.892 flat angles P-C4'-P energy: -13.793 tors. eta vs tors. theta energy: -37.832 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.333 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -467.322894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.322894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.316777 (E_RNA) where: Base-Base interactions energy: -345.250 where: short stacking energy: -123.584 Base-Backbone interact. energy: 0.209 local terms energy: -126.921842 where: bonds (distance) C4'-P energy: -16.006 bonds (distance) P-C4' energy: -31.522 flat angles C4'-P-C4' energy: -24.578 flat angles P-C4'-P energy: -15.851 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 2.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.646 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -306.575099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.575099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.091081 (E_RNA) where: Base-Base interactions energy: -232.881 where: short stacking energy: -73.917 Base-Backbone interact. energy: -0.473 local terms energy: -85.736320 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -21.146 flat angles C4'-P-C4' energy: -8.245 flat angles P-C4'-P energy: -12.267 tors. eta vs tors. theta energy: -21.564 Dist. restrs. and SS energy: 12.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -558.919979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.919979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.066046 (E_RNA) where: Base-Base interactions energy: -396.523 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.005 local terms energy: -162.538593 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -29.665 flat angles P-C4'-P energy: -21.373 tors. eta vs tors. theta energy: -50.341 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: 5 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -525.275772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.275772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.653953 (E_RNA) where: Base-Base interactions energy: -392.884 where: short stacking energy: -142.347 Base-Backbone interact. energy: 0.124 local terms energy: -133.756112 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -22.669 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -40.496 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.862 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -522.988433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.988433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.344180 (E_RNA) where: Base-Base interactions energy: -364.435 where: short stacking energy: -128.414 Base-Backbone interact. energy: -0.407 local terms energy: -158.502173 where: bonds (distance) C4'-P energy: -28.387 bonds (distance) P-C4' energy: -31.207 flat angles C4'-P-C4' energy: -31.463 flat angles P-C4'-P energy: -24.289 tors. eta vs tors. theta energy: -43.156 Dist. restrs. and SS energy: 0.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -550.022923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.022923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.896390 (E_RNA) where: Base-Base interactions energy: -389.300 where: short stacking energy: -147.433 Base-Backbone interact. energy: -0.002 local terms energy: -161.594892 where: bonds (distance) C4'-P energy: -28.734 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -47.538 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -507.131052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.131052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.991699 (E_RNA) where: Base-Base interactions energy: -374.640 where: short stacking energy: -131.914 Base-Backbone interact. energy: 0.025 local terms energy: -133.377113 where: bonds (distance) C4'-P energy: -22.319 bonds (distance) P-C4' energy: -24.509 flat angles C4'-P-C4' energy: -28.308 flat angles P-C4'-P energy: -20.007 tors. eta vs tors. theta energy: -38.234 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -505.139797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.139797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.031283 (E_RNA) where: Base-Base interactions energy: -369.896 where: short stacking energy: -137.998 Base-Backbone interact. energy: 1.238 local terms energy: -137.373932 where: bonds (distance) C4'-P energy: -22.178 bonds (distance) P-C4' energy: -27.425 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -40.540 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -461.174647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.174647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.947520 (E_RNA) where: Base-Base interactions energy: -334.383 where: short stacking energy: -120.831 Base-Backbone interact. energy: 1.033 local terms energy: -129.597592 where: bonds (distance) C4'-P energy: -20.945 bonds (distance) P-C4' energy: -16.387 flat angles C4'-P-C4' energy: -30.651 flat angles P-C4'-P energy: -21.686 tors. eta vs tors. theta energy: -39.928 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -483.924625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.924625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.976624 (E_RNA) where: Base-Base interactions energy: -362.609 where: short stacking energy: -126.747 Base-Backbone interact. energy: -0.784 local terms energy: -122.177627 where: bonds (distance) C4'-P energy: -17.877 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -27.523 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -37.365 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.594 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -451.091343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.091343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.063210 (E_RNA) where: Base-Base interactions energy: -338.382 where: short stacking energy: -121.166 Base-Backbone interact. energy: 1.383 local terms energy: -120.575839 where: bonds (distance) C4'-P energy: -17.094 bonds (distance) P-C4' energy: -24.376 flat angles C4'-P-C4' energy: -22.977 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -35.193 Dist. restrs. and SS energy: 5.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.511 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -274.812758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.812758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.617127 (E_RNA) where: Base-Base interactions energy: -206.045 where: short stacking energy: -62.558 Base-Backbone interact. energy: 0.587 local terms energy: -92.159387 where: bonds (distance) C4'-P energy: -22.261 bonds (distance) P-C4' energy: -21.234 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -8.310 tors. eta vs tors. theta energy: -19.879 Dist. restrs. and SS energy: 22.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -566.238565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.238565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.869279 (E_RNA) where: Base-Base interactions energy: -407.815 where: short stacking energy: -157.200 Base-Backbone interact. energy: -0.003 local terms energy: -159.051981 where: bonds (distance) C4'-P energy: -30.580 bonds (distance) P-C4' energy: -29.304 flat angles C4'-P-C4' energy: -27.072 flat angles P-C4'-P energy: -22.867 tors. eta vs tors. theta energy: -49.229 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -529.976739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.976739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.178319 (E_RNA) where: Base-Base interactions energy: -384.837 where: short stacking energy: -142.265 Base-Backbone interact. energy: -0.342 local terms energy: -148.363967 where: bonds (distance) C4'-P energy: -27.080 bonds (distance) P-C4' energy: -28.136 flat angles C4'-P-C4' energy: -28.475 flat angles P-C4'-P energy: -23.597 tors. eta vs tors. theta energy: -41.075 Dist. restrs. and SS energy: 2.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.364 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -555.687503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.687503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.445476 (E_RNA) where: Base-Base interactions energy: -394.858 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.001 local terms energy: -161.585850 where: bonds (distance) C4'-P energy: -29.707 bonds (distance) P-C4' energy: -31.016 flat angles C4'-P-C4' energy: -30.287 flat angles P-C4'-P energy: -21.619 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -520.173017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.173017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.667208 (E_RNA) where: Base-Base interactions energy: -367.985 where: short stacking energy: -132.682 Base-Backbone interact. energy: -1.244 local terms energy: -151.437623 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -21.975 tors. eta vs tors. theta energy: -41.494 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: 5, replica: 6 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -507.441692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.441692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.234826 (E_RNA) where: Base-Base interactions energy: -367.771 where: short stacking energy: -127.695 Base-Backbone interact. energy: 0.145 local terms energy: -140.608169 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -28.909 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -20.074 tors. eta vs tors. theta energy: -40.205 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -489.923491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.923491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.380886 (E_RNA) where: Base-Base interactions energy: -352.372 where: short stacking energy: -130.364 Base-Backbone interact. energy: 0.401 local terms energy: -140.498068 where: bonds (distance) C4'-P energy: -25.395 bonds (distance) P-C4' energy: -26.081 flat angles C4'-P-C4' energy: -28.353 flat angles P-C4'-P energy: -22.487 tors. eta vs tors. theta energy: -38.181 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -492.024889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.024889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.040302 (E_RNA) where: Base-Base interactions energy: -351.537 where: short stacking energy: -126.468 Base-Backbone interact. energy: -0.875 local terms energy: -140.650776 where: bonds (distance) C4'-P energy: -26.443 bonds (distance) P-C4' energy: -28.193 flat angles C4'-P-C4' energy: -29.708 flat angles P-C4'-P energy: -17.922 tors. eta vs tors. theta energy: -38.385 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -461.190586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.190586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.295923 (E_RNA) where: Base-Base interactions energy: -338.528 where: short stacking energy: -118.985 Base-Backbone interact. energy: 1.543 local terms energy: -127.310749 where: bonds (distance) C4'-P energy: -24.691 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -25.819 flat angles P-C4'-P energy: -18.102 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 3.105 (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: 7 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -470.011165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.011165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.669593 (E_RNA) where: Base-Base interactions energy: -344.845 where: short stacking energy: -119.702 Base-Backbone interact. energy: 0.864 local terms energy: -130.688722 where: bonds (distance) C4'-P energy: -22.878 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -26.578 flat angles P-C4'-P energy: -18.783 tors. eta vs tors. theta energy: -38.880 Dist. restrs. and SS energy: 4.658 (S_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: 162 Temperature: 1.350000 Total energy: -259.385629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.385629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.411660 (E_RNA) where: Base-Base interactions energy: -204.778 where: short stacking energy: -60.574 Base-Backbone interact. energy: -0.167 local terms energy: -73.466633 where: bonds (distance) C4'-P energy: -11.662 bonds (distance) P-C4' energy: -28.893 flat angles C4'-P-C4' energy: -13.906 flat angles P-C4'-P energy: -7.593 tors. eta vs tors. theta energy: -11.413 Dist. restrs. and SS energy: 19.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -572.876948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.876948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.010482 (E_RNA) where: Base-Base interactions energy: -407.315 where: short stacking energy: -153.325 Base-Backbone interact. energy: -0.002 local terms energy: -165.694064 where: bonds (distance) C4'-P energy: -21.000 bonds (distance) P-C4' energy: -30.984 flat angles C4'-P-C4' energy: -36.033 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -51.468 Dist. restrs. and SS energy: 0.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -561.959399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.959399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.740112 (E_RNA) where: Base-Base interactions energy: -396.238 where: short stacking energy: -154.666 Base-Backbone interact. energy: -0.017 local terms energy: -167.081888 where: bonds (distance) C4'-P energy: -30.242 bonds (distance) P-C4' energy: -31.833 flat angles C4'-P-C4' energy: -32.751 flat angles P-C4'-P energy: -21.689 tors. eta vs tors. theta energy: -50.566 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.596 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -519.510355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.510355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.419038 (E_RNA) where: Base-Base interactions energy: -375.333 where: short stacking energy: -139.655 Base-Backbone interact. energy: -0.339 local terms energy: -146.747000 where: bonds (distance) C4'-P energy: -25.727 bonds (distance) P-C4' energy: -22.674 flat angles C4'-P-C4' energy: -31.676 flat angles P-C4'-P energy: -23.889 tors. eta vs tors. theta energy: -42.781 Dist. restrs. and SS energy: 2.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -516.032548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.032548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.676858 (E_RNA) where: Base-Base interactions energy: -360.562 where: short stacking energy: -131.268 Base-Backbone interact. energy: 2.276 local terms energy: -158.390480 where: bonds (distance) C4'-P energy: -29.641 bonds (distance) P-C4' energy: -34.110 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -24.192 tors. eta vs tors. theta energy: -41.065 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: 5, replica: 2 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -501.375388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.375388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.000372 (E_RNA) where: Base-Base interactions energy: -360.676 where: short stacking energy: -129.220 Base-Backbone interact. energy: -2.202 local terms energy: -139.122311 where: bonds (distance) C4'-P energy: -27.322 bonds (distance) P-C4' energy: -24.020 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -36.656 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -490.082097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.082097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.212000 (E_RNA) where: Base-Base interactions energy: -362.621 where: short stacking energy: -134.153 Base-Backbone interact. energy: 0.468 local terms energy: -129.498833 where: bonds (distance) C4'-P energy: -23.701 bonds (distance) P-C4' energy: -24.527 flat angles C4'-P-C4' energy: -25.296 flat angles P-C4'-P energy: -19.138 tors. eta vs tors. theta energy: -36.837 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.440 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -498.153319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.153319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.493959 (E_RNA) where: Base-Base interactions energy: -350.745 where: short stacking energy: -130.606 Base-Backbone interact. energy: -0.443 local terms energy: -149.434437 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -22.784 flat angles C4'-P-C4' energy: -32.588 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -44.375 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.128 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -453.343913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.343913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.407686 (E_RNA) where: Base-Base interactions energy: -340.278 where: short stacking energy: -116.772 Base-Backbone interact. energy: 0.137 local terms energy: -119.648668 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -18.907 flat angles C4'-P-C4' energy: -23.564 flat angles P-C4'-P energy: -18.261 tors. eta vs tors. theta energy: -38.436 Dist. restrs. and SS energy: 6.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -450.721577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.721577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.879525 (E_RNA) where: Base-Base interactions energy: -330.469 where: short stacking energy: -116.797 Base-Backbone interact. energy: -0.672 local terms energy: -124.738023 where: bonds (distance) C4'-P energy: -14.938 bonds (distance) P-C4' energy: -24.491 flat angles C4'-P-C4' energy: -27.926 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: -36.425 Dist. restrs. and SS energy: 5.158 (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: 163 Temperature: 1.350000 Total energy: -298.165112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.165112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.167733 (E_RNA) where: Base-Base interactions energy: -204.427 where: short stacking energy: -65.729 Base-Backbone interact. energy: -1.078 local terms energy: -105.662237 where: bonds (distance) C4'-P energy: -21.158 bonds (distance) P-C4' energy: -21.884 flat angles C4'-P-C4' energy: -25.285 flat angles P-C4'-P energy: -17.743 tors. eta vs tors. theta energy: -19.591 Dist. restrs. and SS energy: 13.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -573.397217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.397217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.556664 (E_RNA) where: Base-Base interactions energy: -412.194 where: short stacking energy: -160.881 Base-Backbone interact. energy: -0.002 local terms energy: -161.360876 where: bonds (distance) C4'-P energy: -21.532 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -32.319 flat angles P-C4'-P energy: -28.672 tors. eta vs tors. theta energy: -51.602 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -566.132106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.439543 (E_RNA) where: Base-Base interactions energy: -398.552 where: short stacking energy: -156.423 Base-Backbone interact. energy: -0.001 local terms energy: -167.886950 where: bonds (distance) C4'-P energy: -29.631 bonds (distance) P-C4' energy: -31.332 flat angles C4'-P-C4' energy: -29.229 flat angles P-C4'-P energy: -26.811 tors. eta vs tors. theta energy: -50.885 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: 164 Temperature: 1.000000 Total energy: -530.129608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.129608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.398108 (E_RNA) where: Base-Base interactions energy: -386.145 where: short stacking energy: -143.850 Base-Backbone interact. energy: 0.404 local terms energy: -145.849372 where: bonds (distance) C4'-P energy: -29.402 bonds (distance) P-C4' energy: -23.857 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -41.012 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.193 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -528.416341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.416341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.853059 (E_RNA) where: Base-Base interactions energy: -379.703 where: short stacking energy: -142.181 Base-Backbone interact. energy: -0.165 local terms energy: -148.985831 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -24.960 flat angles C4'-P-C4' energy: -33.212 flat angles P-C4'-P energy: -21.406 tors. eta vs tors. theta energy: -43.582 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -500.203678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.203678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.369320 (E_RNA) where: Base-Base interactions energy: -365.475 where: short stacking energy: -134.539 Base-Backbone interact. energy: 0.367 local terms energy: -138.709088 where: bonds (distance) C4'-P energy: -25.461 bonds (distance) P-C4' energy: -22.286 flat angles C4'-P-C4' energy: -32.863 flat angles P-C4'-P energy: -18.327 tors. eta vs tors. theta energy: -39.771 Dist. restrs. and SS energy: 3.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.447 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -497.933303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.933303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.353467 (E_RNA) where: Base-Base interactions energy: -356.718 where: short stacking energy: -127.621 Base-Backbone interact. energy: 5.618 local terms energy: -147.253479 where: bonds (distance) C4'-P energy: -24.410 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -32.783 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -38.795 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -487.000314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.000314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.288128 (E_RNA) where: Base-Base interactions energy: -355.571 where: short stacking energy: -130.608 Base-Backbone interact. energy: -0.338 local terms energy: -134.378644 where: bonds (distance) C4'-P energy: -16.868 bonds (distance) P-C4' energy: -17.944 flat angles C4'-P-C4' energy: -33.029 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -41.888 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: 8, replica: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -472.674561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.674561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.034200 (E_RNA) where: Base-Base interactions energy: -343.687 where: short stacking energy: -120.250 Base-Backbone interact. energy: -0.423 local terms energy: -130.924520 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -28.617 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -18.071 tors. eta vs tors. theta energy: -34.429 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -476.127888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.127888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.126928 (E_RNA) where: Base-Base interactions energy: -353.215 where: short stacking energy: -127.676 Base-Backbone interact. energy: 2.055 local terms energy: -127.966796 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -21.873 flat angles C4'-P-C4' energy: -25.365 flat angles P-C4'-P energy: -15.897 tors. eta vs tors. theta energy: -38.216 Dist. restrs. and SS energy: 2.999 (S_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: 164 Temperature: 1.350000 Total energy: -281.803501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.803501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.053436 (E_RNA) where: Base-Base interactions energy: -198.804 where: short stacking energy: -78.555 Base-Backbone interact. energy: -1.872 local terms energy: -93.376858 where: bonds (distance) C4'-P energy: -17.045 bonds (distance) P-C4' energy: -23.715 flat angles C4'-P-C4' energy: -19.977 flat angles P-C4'-P energy: -14.866 tors. eta vs tors. theta energy: -17.774 Dist. restrs. and SS energy: 12.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -564.540472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.540472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.696702 (E_RNA) where: Base-Base interactions energy: -408.384 where: short stacking energy: -158.573 Base-Backbone interact. energy: -0.043 local terms energy: -156.270237 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -31.708 flat angles C4'-P-C4' energy: -27.791 flat angles P-C4'-P energy: -21.452 tors. eta vs tors. theta energy: -50.411 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: 165 Temperature: 0.950000 Total energy: -559.573918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.573918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.873872 (E_RNA) where: Base-Base interactions energy: -399.142 where: short stacking energy: -149.980 Base-Backbone interact. energy: -0.002 local terms energy: -160.730572 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -25.757 flat angles C4'-P-C4' energy: -32.899 flat angles P-C4'-P energy: -25.463 tors. eta vs tors. theta energy: -51.065 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -532.700871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.700871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.113239 (E_RNA) where: Base-Base interactions energy: -389.853 where: short stacking energy: -146.459 Base-Backbone interact. energy: 1.148 local terms energy: -146.000163 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -23.231 flat angles C4'-P-C4' energy: -32.067 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -41.896 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.593 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -519.981810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.981810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.453396 (E_RNA) where: Base-Base interactions energy: -382.399 where: short stacking energy: -147.808 Base-Backbone interact. energy: 0.492 local terms energy: -138.546613 where: bonds (distance) C4'-P energy: -26.675 bonds (distance) P-C4' energy: -19.998 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -42.087 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -491.095506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.095506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.588823 (E_RNA) where: Base-Base interactions energy: -355.220 where: short stacking energy: -130.222 Base-Backbone interact. energy: 0.431 local terms energy: -141.800400 where: bonds (distance) C4'-P energy: -22.575 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -35.434 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -497.196808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.196808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.089148 (E_RNA) where: Base-Base interactions energy: -355.028 where: short stacking energy: -128.366 Base-Backbone interact. energy: 0.885 local terms energy: -143.946890 where: bonds (distance) C4'-P energy: -28.090 bonds (distance) P-C4' energy: -26.737 flat angles C4'-P-C4' energy: -29.298 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -37.905 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -482.026468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.026468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.638174 (E_RNA) where: Base-Base interactions energy: -349.195 where: short stacking energy: -131.162 Base-Backbone interact. energy: 1.894 local terms energy: -139.337352 where: bonds (distance) C4'-P energy: -22.079 bonds (distance) P-C4' energy: -25.801 flat angles C4'-P-C4' energy: -29.963 flat angles P-C4'-P energy: -19.891 tors. eta vs tors. theta energy: -41.603 Dist. restrs. and SS energy: 4.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -469.633776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.633776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.668208 (E_RNA) where: Base-Base interactions energy: -338.983 where: short stacking energy: -116.960 Base-Backbone interact. energy: -1.599 local terms energy: -133.085485 where: bonds (distance) C4'-P energy: -24.241 bonds (distance) P-C4' energy: -28.521 flat angles C4'-P-C4' energy: -25.584 flat angles P-C4'-P energy: -18.309 tors. eta vs tors. theta energy: -36.430 Dist. restrs. and SS energy: 4.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -467.260316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.260316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.882201 (E_RNA) where: Base-Base interactions energy: -358.541 where: short stacking energy: -134.509 Base-Backbone interact. energy: 1.275 local terms energy: -114.616619 where: bonds (distance) C4'-P energy: -19.993 bonds (distance) P-C4' energy: -8.132 flat angles C4'-P-C4' energy: -29.319 flat angles P-C4'-P energy: -20.091 tors. eta vs tors. theta energy: -37.082 Dist. restrs. and SS energy: 4.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -277.885150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.885150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.217945 (E_RNA) where: Base-Base interactions energy: -204.127 where: short stacking energy: -67.889 Base-Backbone interact. energy: 0.679 local terms energy: -92.769556 where: bonds (distance) C4'-P energy: -13.264 bonds (distance) P-C4' energy: -24.895 flat angles C4'-P-C4' energy: -18.318 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -19.079 Dist. restrs. and SS energy: 18.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -572.729623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.729623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.019985 (E_RNA) where: Base-Base interactions energy: -406.041 where: short stacking energy: -156.802 Base-Backbone interact. energy: -0.003 local terms energy: -166.975854 where: bonds (distance) C4'-P energy: -27.480 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -33.584 flat angles P-C4'-P energy: -22.364 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -561.070521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.070521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.396508 (E_RNA) where: Base-Base interactions energy: -403.340 where: short stacking energy: -160.949 Base-Backbone interact. energy: -0.012 local terms energy: -158.044130 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -46.922 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -543.875030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.875030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.054434 (E_RNA) where: Base-Base interactions energy: -393.286 where: short stacking energy: -143.254 Base-Backbone interact. energy: -1.381 local terms energy: -149.387256 where: bonds (distance) C4'-P energy: -24.146 bonds (distance) P-C4' energy: -26.285 flat angles C4'-P-C4' energy: -34.408 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -41.237 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -524.835808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.835808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.384912 (E_RNA) where: Base-Base interactions energy: -372.222 where: short stacking energy: -137.578 Base-Backbone interact. energy: 0.387 local terms energy: -153.549256 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -27.607 flat angles C4'-P-C4' energy: -31.767 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -43.611 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -492.687910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.687910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.187434 (E_RNA) where: Base-Base interactions energy: -363.055 where: short stacking energy: -133.697 Base-Backbone interact. energy: 4.169 local terms energy: -134.301062 where: bonds (distance) C4'-P energy: -21.530 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -24.010 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -38.243 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: 10 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -498.307959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.307959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.789658 (E_RNA) where: Base-Base interactions energy: -367.233 where: short stacking energy: -132.164 Base-Backbone interact. energy: 1.864 local terms energy: -134.405076 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -26.702 flat angles C4'-P-C4' energy: -30.635 flat angles P-C4'-P energy: -18.380 tors. eta vs tors. theta energy: -37.405 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.984 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -472.038194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.038194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.667550 (E_RNA) where: Base-Base interactions energy: -346.948 where: short stacking energy: -123.688 Base-Backbone interact. energy: -0.465 local terms energy: -130.254680 where: bonds (distance) C4'-P energy: -24.139 bonds (distance) P-C4' energy: -21.253 flat angles C4'-P-C4' energy: -30.210 flat angles P-C4'-P energy: -17.320 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 5.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -478.724444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.724444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.964790 (E_RNA) where: Base-Base interactions energy: -357.031 where: short stacking energy: -125.885 Base-Backbone interact. energy: -1.443 local terms energy: -124.491188 where: bonds (distance) C4'-P energy: -18.874 bonds (distance) P-C4' energy: -18.968 flat angles C4'-P-C4' energy: -27.978 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -40.965 Dist. restrs. and SS energy: 4.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -473.324964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.324964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.128086 (E_RNA) where: Base-Base interactions energy: -347.403 where: short stacking energy: -125.106 Base-Backbone interact. energy: -1.051 local terms energy: -125.674735 where: bonds (distance) C4'-P energy: -8.239 bonds (distance) P-C4' energy: -27.043 flat angles C4'-P-C4' energy: -28.376 flat angles P-C4'-P energy: -23.635 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -272.668511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.668511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.464984 (E_RNA) where: Base-Base interactions energy: -194.643 where: short stacking energy: -59.632 Base-Backbone interact. energy: -1.558 local terms energy: -93.263896 where: bonds (distance) C4'-P energy: -22.626 bonds (distance) P-C4' energy: -11.315 flat angles C4'-P-C4' energy: -25.172 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -14.302 Dist. restrs. and SS energy: 16.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -572.451439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.451439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.772907 (E_RNA) where: Base-Base interactions energy: -408.718 where: short stacking energy: -156.737 Base-Backbone interact. energy: -0.006 local terms energy: -164.048857 where: bonds (distance) C4'-P energy: -25.752 bonds (distance) P-C4' energy: -29.472 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -24.111 tors. eta vs tors. theta energy: -52.140 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -563.538759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.538759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.772076 (E_RNA) where: Base-Base interactions energy: -398.144 where: short stacking energy: -153.316 Base-Backbone interact. energy: -0.001 local terms energy: -166.460810 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -26.422 flat angles C4'-P-C4' energy: -31.854 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -50.767 Dist. restrs. and SS energy: 0.233 (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: 5 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -525.810233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.810233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.431832 (E_RNA) where: Base-Base interactions energy: -380.013 where: short stacking energy: -134.499 Base-Backbone interact. energy: -0.952 local terms energy: -146.463796 where: bonds (distance) C4'-P energy: -27.566 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -28.976 flat angles P-C4'-P energy: -23.367 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.997 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -510.952211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.952211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.111191 (E_RNA) where: Base-Base interactions energy: -378.299 where: short stacking energy: -142.494 Base-Backbone interact. energy: 1.943 local terms energy: -134.754495 where: bonds (distance) C4'-P energy: -25.241 bonds (distance) P-C4' energy: -20.455 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -17.243 tors. eta vs tors. theta energy: -41.010 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -497.720793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.720793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.000810 (E_RNA) where: Base-Base interactions energy: -361.263 where: short stacking energy: -131.915 Base-Backbone interact. energy: 0.695 local terms energy: -141.432443 where: bonds (distance) C4'-P energy: -23.664 bonds (distance) P-C4' energy: -24.128 flat angles C4'-P-C4' energy: -29.633 flat angles P-C4'-P energy: -26.188 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 4.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -496.068595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.068595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.158181 (E_RNA) where: Base-Base interactions energy: -357.657 where: short stacking energy: -131.176 Base-Backbone interact. energy: 3.501 local terms energy: -144.001456 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -28.936 flat angles C4'-P-C4' energy: -29.743 flat angles P-C4'-P energy: -19.165 tors. eta vs tors. theta energy: -40.170 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -478.981240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.981240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.684361 (E_RNA) where: Base-Base interactions energy: -352.004 where: short stacking energy: -129.342 Base-Backbone interact. energy: 2.027 local terms energy: -130.707613 where: bonds (distance) C4'-P energy: -25.527 bonds (distance) P-C4' energy: -19.911 flat angles C4'-P-C4' energy: -30.859 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: -37.145 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: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -477.338530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.338530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.668989 (E_RNA) where: Base-Base interactions energy: -350.113 where: short stacking energy: -128.138 Base-Backbone interact. energy: -0.989 local terms energy: -126.567105 where: bonds (distance) C4'-P energy: -25.636 bonds (distance) P-C4' energy: -18.588 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -39.706 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: 9, replica: 2 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -465.316234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.316234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.511637 (E_RNA) where: Base-Base interactions energy: -341.608 where: short stacking energy: -125.911 Base-Backbone interact. energy: 0.406 local terms energy: -128.309292 where: bonds (distance) C4'-P energy: -22.262 bonds (distance) P-C4' energy: -28.942 flat angles C4'-P-C4' energy: -22.395 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -34.126 Dist. restrs. and SS energy: 4.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -309.638321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.638321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.783054 (E_RNA) where: Base-Base interactions energy: -226.645 where: short stacking energy: -77.701 Base-Backbone interact. energy: -3.596 local terms energy: -95.542150 where: bonds (distance) C4'-P energy: -19.943 bonds (distance) P-C4' energy: -20.930 flat angles C4'-P-C4' energy: -21.206 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -19.039 Dist. restrs. and SS energy: 16.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -571.960273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.960273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.979753 (E_RNA) where: Base-Base interactions energy: -411.037 where: short stacking energy: -158.670 Base-Backbone interact. energy: -0.000 local terms energy: -160.942223 where: bonds (distance) C4'-P energy: -27.930 bonds (distance) P-C4' energy: -22.772 flat angles C4'-P-C4' energy: -35.278 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -51.728 Dist. restrs. and SS energy: 0.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -575.792179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.792179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.213210 (E_RNA) where: Base-Base interactions energy: -410.879 where: short stacking energy: -160.080 Base-Backbone interact. energy: -0.002 local terms energy: -165.332136 where: bonds (distance) C4'-P energy: -30.999 bonds (distance) P-C4' energy: -28.483 flat angles C4'-P-C4' energy: -31.301 flat angles P-C4'-P energy: -22.870 tors. eta vs tors. theta energy: -51.680 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -525.449453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.449453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.265252 (E_RNA) where: Base-Base interactions energy: -379.307 where: short stacking energy: -137.580 Base-Backbone interact. energy: 0.559 local terms energy: -147.516877 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -30.034 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -22.170 tors. eta vs tors. theta energy: -39.146 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: 4, replica: 5 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -527.167077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.167077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.463393 (E_RNA) where: Base-Base interactions energy: -383.124 where: short stacking energy: -135.997 Base-Backbone interact. energy: -1.611 local terms energy: -142.727854 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -23.545 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -19.257 tors. eta vs tors. theta energy: -41.817 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -497.568138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.568138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.531077 (E_RNA) where: Base-Base interactions energy: -347.604 where: short stacking energy: -130.293 Base-Backbone interact. energy: -0.384 local terms energy: -152.542688 where: bonds (distance) C4'-P energy: -30.235 bonds (distance) P-C4' energy: -27.082 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -26.025 tors. eta vs tors. theta energy: -39.464 Dist. restrs. and SS energy: 2.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -491.952354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.952354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.755678 (E_RNA) where: Base-Base interactions energy: -367.178 where: short stacking energy: -137.070 Base-Backbone interact. energy: 1.128 local terms energy: -126.706122 where: bonds (distance) C4'-P energy: -22.204 bonds (distance) P-C4' energy: -22.494 flat angles C4'-P-C4' energy: -26.733 flat angles P-C4'-P energy: -14.955 tors. eta vs tors. theta energy: -40.320 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -490.066665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.066665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.629230 (E_RNA) where: Base-Base interactions energy: -361.473 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.483 local terms energy: -128.672781 where: bonds (distance) C4'-P energy: -18.290 bonds (distance) P-C4' energy: -26.892 flat angles C4'-P-C4' energy: -26.067 flat angles P-C4'-P energy: -17.219 tors. eta vs tors. theta energy: -40.204 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: 8, replica: 3 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -465.682315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.682315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.992684 (E_RNA) where: Base-Base interactions energy: -349.093 where: short stacking energy: -126.879 Base-Backbone interact. energy: 0.198 local terms energy: -118.097898 where: bonds (distance) C4'-P energy: -14.846 bonds (distance) P-C4' energy: -18.754 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -40.036 Dist. restrs. and SS energy: 1.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -460.230264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.230264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.391152 (E_RNA) where: Base-Base interactions energy: -338.106 where: short stacking energy: -119.738 Base-Backbone interact. energy: -1.314 local terms energy: -122.971105 where: bonds (distance) C4'-P energy: -21.089 bonds (distance) P-C4' energy: -21.993 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -17.544 tors. eta vs tors. theta energy: -39.112 Dist. restrs. and SS energy: 2.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -286.770718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.770718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.778836 (E_RNA) where: Base-Base interactions energy: -201.845 where: short stacking energy: -76.197 Base-Backbone interact. energy: -1.727 local terms energy: -98.206314 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -21.367 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -9.399 tors. eta vs tors. theta energy: -20.503 Dist. restrs. and SS energy: 15.008 (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: 1 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -567.430794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.430794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.131047 (E_RNA) where: Base-Base interactions energy: -401.720 where: short stacking energy: -153.986 Base-Backbone interact. energy: -0.001 local terms energy: -166.409691 where: bonds (distance) C4'-P energy: -28.454 bonds (distance) P-C4' energy: -30.962 flat angles C4'-P-C4' energy: -32.260 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.094 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: 2, replica: 4 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -570.021668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.021668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.154926 (E_RNA) where: Base-Base interactions energy: -396.424 where: short stacking energy: -151.889 Base-Backbone interact. energy: -0.001 local terms energy: -173.730220 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -30.944 flat angles C4'-P-C4' energy: -34.811 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -51.964 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -523.251684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.251684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.500038 (E_RNA) where: Base-Base interactions energy: -382.163 where: short stacking energy: -138.850 Base-Backbone interact. energy: 2.119 local terms energy: -143.455988 where: bonds (distance) C4'-P energy: -26.795 bonds (distance) P-C4' energy: -25.715 flat angles C4'-P-C4' energy: -30.140 flat angles P-C4'-P energy: -21.277 tors. eta vs tors. theta energy: -39.529 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -508.825134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.825134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.475371 (E_RNA) where: Base-Base interactions energy: -373.115 where: short stacking energy: -134.029 Base-Backbone interact. energy: -0.305 local terms energy: -141.055240 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -28.681 flat angles C4'-P-C4' energy: -30.055 flat angles P-C4'-P energy: -20.986 tors. eta vs tors. theta energy: -36.507 Dist. restrs. and SS energy: 5.650 (S_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: 169 Temperature: 1.100000 Total energy: -495.843695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.843695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.343642 (E_RNA) where: Base-Base interactions energy: -361.811 where: short stacking energy: -130.751 Base-Backbone interact. energy: 1.660 local terms energy: -136.612775 where: bonds (distance) C4'-P energy: -13.672 bonds (distance) P-C4' energy: -27.576 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -41.709 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.420 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -497.215536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.215536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.634066 (E_RNA) where: Base-Base interactions energy: -356.223 where: short stacking energy: -128.392 Base-Backbone interact. energy: -1.322 local terms energy: -140.088926 where: bonds (distance) C4'-P energy: -27.140 bonds (distance) P-C4' energy: -29.395 flat angles C4'-P-C4' energy: -27.346 flat angles P-C4'-P energy: -20.182 tors. eta vs tors. theta energy: -36.025 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -491.302033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.302033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.110260 (E_RNA) where: Base-Base interactions energy: -354.067 where: short stacking energy: -125.652 Base-Backbone interact. energy: -1.069 local terms energy: -137.854316 where: bonds (distance) C4'-P energy: -23.922 bonds (distance) P-C4' energy: -20.856 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -18.963 tors. eta vs tors. theta energy: -41.176 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.880 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -464.840392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.840392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.530998 (E_RNA) where: Base-Base interactions energy: -341.467 where: short stacking energy: -122.058 Base-Backbone interact. energy: -0.075 local terms energy: -123.988784 where: bonds (distance) C4'-P energy: -17.799 bonds (distance) P-C4' energy: -19.413 flat angles C4'-P-C4' energy: -27.386 flat angles P-C4'-P energy: -20.259 tors. eta vs tors. theta energy: -39.133 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -455.286438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.286438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.026426 (E_RNA) where: Base-Base interactions energy: -332.179 where: short stacking energy: -123.199 Base-Backbone interact. energy: -0.750 local terms energy: -126.096830 where: bonds (distance) C4'-P energy: -21.724 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -13.645 tors. eta vs tors. theta energy: -36.663 Dist. restrs. and SS energy: 3.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -295.874422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.874422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.471394 (E_RNA) where: Base-Base interactions energy: -210.049 where: short stacking energy: -73.471 Base-Backbone interact. energy: -0.170 local terms energy: -105.253042 where: bonds (distance) C4'-P energy: -21.230 bonds (distance) P-C4' energy: -13.383 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -19.857 tors. eta vs tors. theta energy: -25.321 Dist. restrs. and SS energy: 19.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -573.195363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.195363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.626574 (E_RNA) where: Base-Base interactions energy: -410.403 where: short stacking energy: -161.245 Base-Backbone interact. energy: -0.002 local terms energy: -163.221256 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -31.292 flat angles C4'-P-C4' energy: -31.391 flat angles P-C4'-P energy: -25.369 tors. eta vs tors. theta energy: -49.151 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: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -564.880672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.880672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.323293 (E_RNA) where: Base-Base interactions energy: -397.895 where: short stacking energy: -158.022 Base-Backbone interact. energy: -0.001 local terms energy: -167.428218 where: bonds (distance) C4'-P energy: -29.065 bonds (distance) P-C4' energy: -32.865 flat angles C4'-P-C4' energy: -32.717 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -48.891 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: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -524.663898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.663898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.314460 (E_RNA) where: Base-Base interactions energy: -381.968 where: short stacking energy: -139.877 Base-Backbone interact. energy: -1.086 local terms energy: -142.261029 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -30.311 flat angles C4'-P-C4' energy: -29.464 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -40.874 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -512.266990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.266990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.152974 (E_RNA) where: Base-Base interactions energy: -361.022 where: short stacking energy: -132.003 Base-Backbone interact. energy: 0.048 local terms energy: -152.179356 where: bonds (distance) C4'-P energy: -28.929 bonds (distance) P-C4' energy: -29.164 flat angles C4'-P-C4' energy: -28.565 flat angles P-C4'-P energy: -23.569 tors. eta vs tors. theta energy: -41.952 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: 5, replica: 8 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -495.095535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.095535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.858193 (E_RNA) where: Base-Base interactions energy: -360.962 where: short stacking energy: -129.429 Base-Backbone interact. energy: -1.230 local terms energy: -133.666549 where: bonds (distance) C4'-P energy: -15.516 bonds (distance) P-C4' energy: -25.091 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -20.820 tors. eta vs tors. theta energy: -40.592 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -487.177125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.177125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.525843 (E_RNA) where: Base-Base interactions energy: -360.263 where: short stacking energy: -134.390 Base-Backbone interact. energy: 1.114 local terms energy: -132.233757 where: bonds (distance) C4'-P energy: -23.950 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -26.430 flat angles P-C4'-P energy: -19.880 tors. eta vs tors. theta energy: -36.350 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.857 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -477.626484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.626484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.509224 (E_RNA) where: Base-Base interactions energy: -350.237 where: short stacking energy: -126.020 Base-Backbone interact. energy: 1.981 local terms energy: -132.252770 where: bonds (distance) C4'-P energy: -21.164 bonds (distance) P-C4' energy: -23.925 flat angles C4'-P-C4' energy: -25.020 flat angles P-C4'-P energy: -22.453 tors. eta vs tors. theta energy: -39.691 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: 8, replica: 7 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -464.217679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.217679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.184051 (E_RNA) where: Base-Base interactions energy: -337.059 where: short stacking energy: -113.095 Base-Backbone interact. energy: -4.446 local terms energy: -126.692569 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -23.157 flat angles P-C4'-P energy: -18.594 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 2.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.013 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -452.573125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.573125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.514589 (E_RNA) where: Base-Base interactions energy: -343.180 where: short stacking energy: -123.436 Base-Backbone interact. energy: -1.303 local terms energy: -111.031752 where: bonds (distance) C4'-P energy: -15.371 bonds (distance) P-C4' energy: -16.157 flat angles C4'-P-C4' energy: -27.023 flat angles P-C4'-P energy: -14.700 tors. eta vs tors. theta energy: -37.781 Dist. restrs. and SS energy: 2.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -280.685527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.685527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.947471 (E_RNA) where: Base-Base interactions energy: -189.579 where: short stacking energy: -57.695 Base-Backbone interact. energy: -0.870 local terms energy: -102.498730 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -23.264 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -16.414 Dist. restrs. and SS energy: 12.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -570.870888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.870888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.172252 (E_RNA) where: Base-Base interactions energy: -403.923 where: short stacking energy: -157.348 Base-Backbone interact. energy: -0.001 local terms energy: -167.247800 where: bonds (distance) C4'-P energy: -28.293 bonds (distance) P-C4' energy: -31.017 flat angles C4'-P-C4' energy: -35.144 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -570.632903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.632903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.876995 (E_RNA) where: Base-Base interactions energy: -404.411 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.000 local terms energy: -166.466310 where: bonds (distance) C4'-P energy: -30.246 bonds (distance) P-C4' energy: -25.416 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -522.442676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.442676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.827756 (E_RNA) where: Base-Base interactions energy: -389.402 where: short stacking energy: -138.105 Base-Backbone interact. energy: -0.646 local terms energy: -134.000647 where: bonds (distance) C4'-P energy: -20.240 bonds (distance) P-C4' energy: -27.911 flat angles C4'-P-C4' energy: -29.791 flat angles P-C4'-P energy: -19.663 tors. eta vs tors. theta energy: -36.397 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.220 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -512.449218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.449218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.994430 (E_RNA) where: Base-Base interactions energy: -370.462 where: short stacking energy: -133.750 Base-Backbone interact. energy: 1.764 local terms energy: -144.296351 where: bonds (distance) C4'-P energy: -28.927 bonds (distance) P-C4' energy: -25.331 flat angles C4'-P-C4' energy: -27.748 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -38.896 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: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -496.932364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.932364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.358827 (E_RNA) where: Base-Base interactions energy: -370.927 where: short stacking energy: -132.195 Base-Backbone interact. energy: -0.536 local terms energy: -128.895475 where: bonds (distance) C4'-P energy: -20.515 bonds (distance) P-C4' energy: -17.349 flat angles C4'-P-C4' energy: -29.221 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -37.114 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: 6, replica: 3 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -488.229146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.229146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.699343 (E_RNA) where: Base-Base interactions energy: -355.914 where: short stacking energy: -133.006 Base-Backbone interact. energy: 0.982 local terms energy: -135.767769 where: bonds (distance) C4'-P energy: -26.928 bonds (distance) P-C4' energy: -21.499 flat angles C4'-P-C4' energy: -28.233 flat angles P-C4'-P energy: -18.665 tors. eta vs tors. theta energy: -40.443 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -484.213891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.213891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.784964 (E_RNA) where: Base-Base interactions energy: -365.240 where: short stacking energy: -128.503 Base-Backbone interact. energy: -0.542 local terms energy: -125.382132 where: bonds (distance) C4'-P energy: -19.569 bonds (distance) P-C4' energy: -20.862 flat angles C4'-P-C4' energy: -24.212 flat angles P-C4'-P energy: -21.026 tors. eta vs tors. theta energy: -39.713 Dist. restrs. and SS energy: 0.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 6.380 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -474.153817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.153817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.470104 (E_RNA) where: Base-Base interactions energy: -336.154 where: short stacking energy: -123.091 Base-Backbone interact. energy: -0.663 local terms energy: -139.653666 where: bonds (distance) C4'-P energy: -25.439 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -26.546 flat angles P-C4'-P energy: -23.513 tors. eta vs tors. theta energy: -37.865 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: 9, replica: 7 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -462.903711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.903711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.977937 (E_RNA) where: Base-Base interactions energy: -340.213 where: short stacking energy: -119.391 Base-Backbone interact. energy: -0.929 local terms energy: -124.835869 where: bonds (distance) C4'-P energy: -17.574 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -24.902 flat angles P-C4'-P energy: -16.142 tors. eta vs tors. theta energy: -37.607 Dist. restrs. and SS energy: 3.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -282.580850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.580850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.671548 (E_RNA) where: Base-Base interactions energy: -205.086 where: short stacking energy: -74.656 Base-Backbone interact. energy: 9.683 local terms energy: -115.278377 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -25.226 flat angles C4'-P-C4' energy: -22.451 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -22.541 Dist. restrs. and SS energy: 25.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.009 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -569.856838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.856838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.973207 (E_RNA) where: Base-Base interactions energy: -408.715 where: short stacking energy: -156.723 Base-Backbone interact. energy: -0.003 local terms energy: -164.018297 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -31.208 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -52.795 Dist. restrs. and SS energy: 0.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.763 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -558.965080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.965080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.595460 (E_RNA) where: Base-Base interactions energy: -397.985 where: short stacking energy: -155.192 Base-Backbone interact. energy: -0.000 local terms energy: -162.847148 where: bonds (distance) C4'-P energy: -28.904 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -33.346 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.237 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -515.557919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.557919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.185603 (E_RNA) where: Base-Base interactions energy: -368.534 where: short stacking energy: -135.293 Base-Backbone interact. energy: 0.415 local terms energy: -149.066978 where: bonds (distance) C4'-P energy: -26.955 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -34.995 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -38.884 Dist. restrs. and SS energy: 1.628 (S_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: 172 Temperature: 1.050000 Total energy: -509.537975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.537975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.953895 (E_RNA) where: Base-Base interactions energy: -369.005 where: short stacking energy: -140.206 Base-Backbone interact. energy: -0.980 local terms energy: -142.033071 where: bonds (distance) C4'-P energy: -24.082 bonds (distance) P-C4' energy: -25.543 flat angles C4'-P-C4' energy: -26.920 flat angles P-C4'-P energy: -26.043 tors. eta vs tors. theta energy: -39.445 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.064 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -497.697039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.697039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.430830 (E_RNA) where: Base-Base interactions energy: -366.335 where: short stacking energy: -135.473 Base-Backbone interact. energy: 0.771 local terms energy: -132.866317 where: bonds (distance) C4'-P energy: -20.459 bonds (distance) P-C4' energy: -29.477 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -14.810 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -498.442822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.442822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.191443 (E_RNA) where: Base-Base interactions energy: -359.560 where: short stacking energy: -131.219 Base-Backbone interact. energy: 0.795 local terms energy: -140.425635 where: bonds (distance) C4'-P energy: -21.568 bonds (distance) P-C4' energy: -23.914 flat angles C4'-P-C4' energy: -30.224 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -38.159 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -467.857972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.857972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.681325 (E_RNA) where: Base-Base interactions energy: -346.351 where: short stacking energy: -119.973 Base-Backbone interact. energy: -0.492 local terms energy: -121.837550 where: bonds (distance) C4'-P energy: -20.611 bonds (distance) P-C4' energy: -20.129 flat angles C4'-P-C4' energy: -26.609 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -37.899 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: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -474.570928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.570928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.428403 (E_RNA) where: Base-Base interactions energy: -356.580 where: short stacking energy: -126.213 Base-Backbone interact. energy: 5.414 local terms energy: -127.864019 where: bonds (distance) C4'-P energy: -25.360 bonds (distance) P-C4' energy: -22.283 flat angles C4'-P-C4' energy: -24.778 flat angles P-C4'-P energy: -18.418 tors. eta vs tors. theta energy: -37.025 Dist. restrs. and SS energy: 3.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -455.654909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.654909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.443460 (E_RNA) where: Base-Base interactions energy: -326.972 where: short stacking energy: -124.045 Base-Backbone interact. energy: -0.773 local terms energy: -134.182252 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -23.600 flat angles C4'-P-C4' energy: -24.358 flat angles P-C4'-P energy: -17.304 tors. eta vs tors. theta energy: -38.293 Dist. restrs. and SS energy: 5.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -286.571979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.571979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.630715 (E_RNA) where: Base-Base interactions energy: -222.809 where: short stacking energy: -71.964 Base-Backbone interact. energy: 7.578 local terms energy: -90.399625 where: bonds (distance) C4'-P energy: -9.597 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -25.944 flat angles P-C4'-P energy: -9.791 tors. eta vs tors. theta energy: -18.531 Dist. restrs. and SS energy: 19.059 (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: 173 Temperature: 0.900000 Total energy: -574.400696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.400696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.825581 (E_RNA) where: Base-Base interactions energy: -403.587 where: short stacking energy: -155.578 Base-Backbone interact. energy: -0.005 local terms energy: -171.838054 where: bonds (distance) C4'-P energy: -31.687 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -33.082 flat angles P-C4'-P energy: -22.710 tors. eta vs tors. theta energy: -51.738 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.604 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -565.345616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.345616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.812066 (E_RNA) where: Base-Base interactions energy: -400.777 where: short stacking energy: -149.930 Base-Backbone interact. energy: -0.084 local terms energy: -164.950828 where: bonds (distance) C4'-P energy: -28.236 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -32.924 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -48.688 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -520.766965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.766965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.847968 (E_RNA) where: Base-Base interactions energy: -378.064 where: short stacking energy: -142.457 Base-Backbone interact. energy: 1.346 local terms energy: -145.129439 where: bonds (distance) C4'-P energy: -28.942 bonds (distance) P-C4' energy: -25.412 flat angles C4'-P-C4' energy: -29.084 flat angles P-C4'-P energy: -22.494 tors. eta vs tors. theta energy: -39.197 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -503.397742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.397742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.794968 (E_RNA) where: Base-Base interactions energy: -364.396 where: short stacking energy: -135.171 Base-Backbone interact. energy: -1.376 local terms energy: -143.022835 where: bonds (distance) C4'-P energy: -21.319 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -32.085 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -38.833 Dist. restrs. and SS energy: 5.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -488.533538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.533538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.028155 (E_RNA) where: Base-Base interactions energy: -355.997 where: short stacking energy: -132.609 Base-Backbone interact. energy: -0.852 local terms energy: -136.179755 where: bonds (distance) C4'-P energy: -26.690 bonds (distance) P-C4' energy: -20.042 flat angles C4'-P-C4' energy: -29.289 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -36.276 Dist. restrs. and SS energy: 4.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -488.050302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.050302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.724601 (E_RNA) where: Base-Base interactions energy: -369.045 where: short stacking energy: -140.798 Base-Backbone interact. energy: 2.531 local terms energy: -126.210408 where: bonds (distance) C4'-P energy: -19.567 bonds (distance) P-C4' energy: -17.034 flat angles C4'-P-C4' energy: -28.512 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -39.548 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: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -479.991695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.991695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.186565 (E_RNA) where: Base-Base interactions energy: -343.967 where: short stacking energy: -126.367 Base-Backbone interact. energy: -1.028 local terms energy: -136.191507 where: bonds (distance) C4'-P energy: -27.893 bonds (distance) P-C4' energy: -23.666 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -38.519 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: 8, replica: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -477.082906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.082906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.695567 (E_RNA) where: Base-Base interactions energy: -352.755 where: short stacking energy: -126.181 Base-Backbone interact. energy: 0.517 local terms energy: -127.457214 where: bonds (distance) C4'-P energy: -23.205 bonds (distance) P-C4' energy: -25.491 flat angles C4'-P-C4' energy: -26.101 flat angles P-C4'-P energy: -14.122 tors. eta vs tors. theta energy: -38.539 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -465.882268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.882268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.676926 (E_RNA) where: Base-Base interactions energy: -341.164 where: short stacking energy: -124.434 Base-Backbone interact. energy: 1.598 local terms energy: -132.607753 where: bonds (distance) C4'-P energy: -24.053 bonds (distance) P-C4' energy: -22.437 flat angles C4'-P-C4' energy: -24.360 flat angles P-C4'-P energy: -20.685 tors. eta vs tors. theta energy: -41.073 Dist. restrs. and SS energy: 4.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.497 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -272.678409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.678409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.175006 (E_RNA) where: Base-Base interactions energy: -202.446 where: short stacking energy: -59.965 Base-Backbone interact. energy: 2.927 local terms energy: -87.656600 where: bonds (distance) C4'-P energy: -14.776 bonds (distance) P-C4' energy: -28.455 flat angles C4'-P-C4' energy: -22.712 flat angles P-C4'-P energy: -9.386 tors. eta vs tors. theta energy: -12.329 Dist. restrs. and SS energy: 14.497 (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: 174 Temperature: 0.900000 Total energy: -565.245560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.245560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.773556 (E_RNA) where: Base-Base interactions energy: -403.684 where: short stacking energy: -152.814 Base-Backbone interact. energy: -0.125 local terms energy: -161.964299 where: bonds (distance) C4'-P energy: -29.806 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -32.646 flat angles P-C4'-P energy: -20.550 tors. eta vs tors. theta energy: -50.080 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: 2, replica: 4 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -567.253574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.253574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.758944 (E_RNA) where: Base-Base interactions energy: -406.028 where: short stacking energy: -155.669 Base-Backbone interact. energy: -0.001 local terms energy: -161.729703 where: bonds (distance) C4'-P energy: -30.817 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -24.648 tors. eta vs tors. theta energy: -48.808 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -499.690889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.690889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.499931 (E_RNA) where: Base-Base interactions energy: -357.168 where: short stacking energy: -127.049 Base-Backbone interact. energy: -2.392 local terms energy: -144.939030 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.113 flat angles C4'-P-C4' energy: -31.005 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -40.816 Dist. restrs. and SS energy: 4.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -524.376069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.376069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.337581 (E_RNA) where: Base-Base interactions energy: -375.392 where: short stacking energy: -144.301 Base-Backbone interact. energy: 1.752 local terms energy: -151.698339 where: bonds (distance) C4'-P energy: -31.865 bonds (distance) P-C4' energy: -23.756 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -39.703 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: 5, replica: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -494.359330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.359330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.980590 (E_RNA) where: Base-Base interactions energy: -365.872 where: short stacking energy: -133.697 Base-Backbone interact. energy: -0.373 local terms energy: -131.735631 where: bonds (distance) C4'-P energy: -21.007 bonds (distance) P-C4' energy: -26.573 flat angles C4'-P-C4' energy: -27.556 flat angles P-C4'-P energy: -15.571 tors. eta vs tors. theta energy: -41.028 Dist. restrs. and SS energy: 3.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -485.741889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.741889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.407864 (E_RNA) where: Base-Base interactions energy: -358.261 where: short stacking energy: -124.924 Base-Backbone interact. energy: -0.029 local terms energy: -131.526178 where: bonds (distance) C4'-P energy: -25.732 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -25.430 flat angles P-C4'-P energy: -12.420 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 2.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -483.426343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.426343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.813822 (E_RNA) where: Base-Base interactions energy: -355.463 where: short stacking energy: -125.930 Base-Backbone interact. energy: 3.520 local terms energy: -131.870873 where: bonds (distance) C4'-P energy: -14.763 bonds (distance) P-C4' energy: -32.202 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -18.494 tors. eta vs tors. theta energy: -38.078 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -481.190633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.190633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.709639 (E_RNA) where: Base-Base interactions energy: -356.155 where: short stacking energy: -132.096 Base-Backbone interact. energy: -0.134 local terms energy: -126.445929 where: bonds (distance) C4'-P energy: -18.787 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -28.194 flat angles P-C4'-P energy: -17.368 tors. eta vs tors. theta energy: -37.360 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.025 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -465.392706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.392706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.564344 (E_RNA) where: Base-Base interactions energy: -344.786 where: short stacking energy: -128.146 Base-Backbone interact. energy: -1.107 local terms energy: -126.671120 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -17.820 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -37.691 Dist. restrs. and SS energy: 7.172 (S_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: 174 Temperature: 1.350000 Total energy: -271.456084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.456084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.915273 (E_RNA) where: Base-Base interactions energy: -196.705 where: short stacking energy: -49.482 Base-Backbone interact. energy: -0.424 local terms energy: -86.786945 where: bonds (distance) C4'-P energy: -23.526 bonds (distance) P-C4' energy: -15.556 flat angles C4'-P-C4' energy: -15.055 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -20.674 Dist. restrs. and SS energy: 12.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -571.415001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.415001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.004196 (E_RNA) where: Base-Base interactions energy: -409.397 where: short stacking energy: -159.424 Base-Backbone interact. energy: -0.003 local terms energy: -162.834754 where: bonds (distance) C4'-P energy: -28.036 bonds (distance) P-C4' energy: -27.213 flat angles C4'-P-C4' energy: -31.529 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.231 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -566.589489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.589489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.895659 (E_RNA) where: Base-Base interactions energy: -399.334 where: short stacking energy: -154.231 Base-Backbone interact. energy: -0.000 local terms energy: -167.561066 where: bonds (distance) C4'-P energy: -30.008 bonds (distance) P-C4' energy: -30.381 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.353 tors. eta vs tors. theta energy: -51.176 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -493.112980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.112980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.299458 (E_RNA) where: Base-Base interactions energy: -355.367 where: short stacking energy: -126.574 Base-Backbone interact. energy: -0.321 local terms energy: -142.220288 where: bonds (distance) C4'-P energy: -23.973 bonds (distance) P-C4' energy: -24.326 flat angles C4'-P-C4' energy: -29.278 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -42.144 Dist. restrs. and SS energy: 4.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.610 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -510.150781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.150781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.368534 (E_RNA) where: Base-Base interactions energy: -363.667 where: short stacking energy: -136.275 Base-Backbone interact. energy: 0.034 local terms energy: -146.734788 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -33.062 flat angles P-C4'-P energy: -21.650 tors. eta vs tors. theta energy: -39.502 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: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -494.483923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.483923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.305311 (E_RNA) where: Base-Base interactions energy: -358.293 where: short stacking energy: -125.421 Base-Backbone interact. energy: -0.560 local terms energy: -136.452464 where: bonds (distance) C4'-P energy: -18.883 bonds (distance) P-C4' energy: -30.023 flat angles C4'-P-C4' energy: -23.778 flat angles P-C4'-P energy: -20.962 tors. eta vs tors. theta energy: -42.807 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -494.320128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.320128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.319941 (E_RNA) where: Base-Base interactions energy: -361.124 where: short stacking energy: -130.528 Base-Backbone interact. energy: 2.642 local terms energy: -136.837906 where: bonds (distance) C4'-P energy: -22.509 bonds (distance) P-C4' energy: -27.049 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -16.663 tors. eta vs tors. theta energy: -41.098 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -483.524592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.524592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.969627 (E_RNA) where: Base-Base interactions energy: -344.820 where: short stacking energy: -125.059 Base-Backbone interact. energy: 0.807 local terms energy: -141.554323 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -32.083 flat angles C4'-P-C4' energy: -28.030 flat angles P-C4'-P energy: -19.053 tors. eta vs tors. theta energy: -40.053 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.598 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -473.066124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.066124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.470326 (E_RNA) where: Base-Base interactions energy: -339.839 where: short stacking energy: -117.552 Base-Backbone interact. energy: 1.621 local terms energy: -138.252645 where: bonds (distance) C4'-P energy: -20.058 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -29.375 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: -39.487 Dist. restrs. and SS energy: 3.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -455.799272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.799272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.983713 (E_RNA) where: Base-Base interactions energy: -333.348 where: short stacking energy: -126.117 Base-Backbone interact. energy: -0.794 local terms energy: -123.268188 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -14.825 flat angles C4'-P-C4' energy: -22.206 flat angles P-C4'-P energy: -20.246 tors. eta vs tors. theta energy: -40.996 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -276.626663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.626663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.435794 (E_RNA) where: Base-Base interactions energy: -202.241 where: short stacking energy: -53.485 Base-Backbone interact. energy: 0.858 local terms energy: -92.052720 where: bonds (distance) C4'-P energy: -21.423 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -10.595 flat angles P-C4'-P energy: -20.714 tors. eta vs tors. theta energy: -13.045 Dist. restrs. and SS energy: 16.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -564.749022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.749022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.978135 (E_RNA) where: Base-Base interactions energy: -408.169 where: short stacking energy: -161.976 Base-Backbone interact. energy: 0.100 local terms energy: -156.909419 where: bonds (distance) C4'-P energy: -25.771 bonds (distance) P-C4' energy: -28.006 flat angles C4'-P-C4' energy: -31.682 flat angles P-C4'-P energy: -22.146 tors. eta vs tors. theta energy: -49.305 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: 4 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -557.669274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.669274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.868484 (E_RNA) where: Base-Base interactions energy: -395.524 where: short stacking energy: -149.210 Base-Backbone interact. energy: -0.004 local terms energy: -162.340319 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -29.338 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -19.323 tors. eta vs tors. theta energy: -51.217 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: 176 Temperature: 1.000000 Total energy: -514.423092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.423092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.338605 (E_RNA) where: Base-Base interactions energy: -377.183 where: short stacking energy: -143.899 Base-Backbone interact. energy: 1.734 local terms energy: -140.889851 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -24.180 flat angles P-C4'-P energy: -23.159 tors. eta vs tors. theta energy: -38.829 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: 4, replica: 10 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -504.111005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.111005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.484069 (E_RNA) where: Base-Base interactions energy: -367.575 where: short stacking energy: -130.543 Base-Backbone interact. energy: 0.356 local terms energy: -137.265845 where: bonds (distance) C4'-P energy: -21.566 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -39.035 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -503.192662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.192662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.458949 (E_RNA) where: Base-Base interactions energy: -361.887 where: short stacking energy: -131.048 Base-Backbone interact. energy: -1.866 local terms energy: -142.706058 where: bonds (distance) C4'-P energy: -28.756 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -36.408 Dist. restrs. and SS energy: 3.266 (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: 3 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -487.614448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.614448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.924321 (E_RNA) where: Base-Base interactions energy: -344.369 where: short stacking energy: -122.145 Base-Backbone interact. energy: -0.163 local terms energy: -145.392710 where: bonds (distance) C4'-P energy: -26.633 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -30.340 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: -42.521 Dist. restrs. and SS energy: 2.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -484.681696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.681696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.233954 (E_RNA) where: Base-Base interactions energy: -358.714 where: short stacking energy: -125.582 Base-Backbone interact. energy: -0.109 local terms energy: -126.411410 where: bonds (distance) C4'-P energy: -21.706 bonds (distance) P-C4' energy: -15.029 flat angles C4'-P-C4' energy: -31.569 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -36.902 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: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -482.637979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.637979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.598244 (E_RNA) where: Base-Base interactions energy: -353.652 where: short stacking energy: -124.342 Base-Backbone interact. energy: -0.357 local terms energy: -130.589202 where: bonds (distance) C4'-P energy: -24.176 bonds (distance) P-C4' energy: -19.197 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -21.464 tors. eta vs tors. theta energy: -39.574 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: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -459.753365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.753365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.594024 (E_RNA) where: Base-Base interactions energy: -341.082 where: short stacking energy: -122.730 Base-Backbone interact. energy: 1.701 local terms energy: -122.573812 where: bonds (distance) C4'-P energy: -21.785 bonds (distance) P-C4' energy: -28.264 flat angles C4'-P-C4' energy: -19.019 flat angles P-C4'-P energy: -15.193 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.361 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -268.374030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.374030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.744734 (E_RNA) where: Base-Base interactions energy: -193.800 where: short stacking energy: -61.627 Base-Backbone interact. energy: -0.209 local terms energy: -94.254989 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -25.926 flat angles C4'-P-C4' energy: -14.952 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -20.197 Dist. restrs. and SS energy: 19.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.520 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -567.139380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.139380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.250486 (E_RNA) where: Base-Base interactions energy: -409.307 where: short stacking energy: -161.821 Base-Backbone interact. energy: -0.002 local terms energy: -158.151146 where: bonds (distance) C4'-P energy: -25.073 bonds (distance) P-C4' energy: -22.926 flat angles C4'-P-C4' energy: -33.763 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -565.014807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.014807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.316124 (E_RNA) where: Base-Base interactions energy: -401.231 where: short stacking energy: -153.894 Base-Backbone interact. energy: -0.001 local terms energy: -164.083929 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -26.816 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -51.886 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: 6 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -514.086614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.086614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.454767 (E_RNA) where: Base-Base interactions energy: -375.607 where: short stacking energy: -138.687 Base-Backbone interact. energy: 0.049 local terms energy: -138.896654 where: bonds (distance) C4'-P energy: -27.521 bonds (distance) P-C4' energy: -21.374 flat angles C4'-P-C4' energy: -27.272 flat angles P-C4'-P energy: -23.799 tors. eta vs tors. theta energy: -38.930 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -506.180665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.180665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.552395 (E_RNA) where: Base-Base interactions energy: -356.893 where: short stacking energy: -125.701 Base-Backbone interact. energy: -0.788 local terms energy: -148.871011 where: bonds (distance) C4'-P energy: -29.746 bonds (distance) P-C4' energy: -28.688 flat angles C4'-P-C4' energy: -29.545 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -41.450 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -500.482683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.482683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.213046 (E_RNA) where: Base-Base interactions energy: -363.549 where: short stacking energy: -132.241 Base-Backbone interact. energy: -0.069 local terms energy: -139.902267 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -18.955 flat angles C4'-P-C4' energy: -30.599 flat angles P-C4'-P energy: -25.530 tors. eta vs tors. theta energy: -39.296 Dist. restrs. and SS energy: 2.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.308 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -480.028029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.028029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.562297 (E_RNA) where: Base-Base interactions energy: -344.713 where: short stacking energy: -126.460 Base-Backbone interact. energy: 1.770 local terms energy: -144.619554 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -28.364 flat angles C4'-P-C4' energy: -28.012 flat angles P-C4'-P energy: -22.211 tors. eta vs tors. theta energy: -37.247 Dist. restrs. and SS energy: 7.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -475.480533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.480533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.558047 (E_RNA) where: Base-Base interactions energy: -352.459 where: short stacking energy: -129.680 Base-Backbone interact. energy: 2.683 local terms energy: -128.781958 where: bonds (distance) C4'-P energy: -27.735 bonds (distance) P-C4' energy: -15.293 flat angles C4'-P-C4' energy: -26.008 flat angles P-C4'-P energy: -21.471 tors. eta vs tors. theta energy: -38.275 Dist. restrs. and SS energy: 3.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -476.574576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.574576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.008361 (E_RNA) where: Base-Base interactions energy: -353.843 where: short stacking energy: -130.571 Base-Backbone interact. energy: 2.142 local terms energy: -131.398574 where: bonds (distance) C4'-P energy: -20.912 bonds (distance) P-C4' energy: -22.815 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -36.297 Dist. restrs. and SS energy: 1.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 5.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -464.888438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.888438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.941298 (E_RNA) where: Base-Base interactions energy: -332.793 where: short stacking energy: -119.574 Base-Backbone interact. energy: -0.509 local terms energy: -137.027306 where: bonds (distance) C4'-P energy: -23.970 bonds (distance) P-C4' energy: -28.611 flat angles C4'-P-C4' energy: -24.949 flat angles P-C4'-P energy: -20.420 tors. eta vs tors. theta energy: -39.078 Dist. restrs. and SS energy: 5.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.388 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -312.474139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.474139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.860323 (E_RNA) where: Base-Base interactions energy: -229.193 where: short stacking energy: -71.355 Base-Backbone interact. energy: -1.317 local terms energy: -98.047562 where: bonds (distance) C4'-P energy: -16.746 bonds (distance) P-C4' energy: -25.211 flat angles C4'-P-C4' energy: -18.000 flat angles P-C4'-P energy: -22.879 tors. eta vs tors. theta energy: -15.211 Dist. restrs. and SS energy: 15.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.697 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -572.567186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.567186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.916729 (E_RNA) where: Base-Base interactions energy: -403.848 where: short stacking energy: -157.449 Base-Backbone interact. energy: -0.003 local terms energy: -169.066383 where: bonds (distance) C4'-P energy: -25.980 bonds (distance) P-C4' energy: -33.872 flat angles C4'-P-C4' energy: -32.740 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -51.130 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: 178 Temperature: 0.950000 Total energy: -559.164075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.164075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.445334 (E_RNA) where: Base-Base interactions energy: -399.363 where: short stacking energy: -150.626 Base-Backbone interact. energy: 0.291 local terms energy: -160.374205 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -27.614 flat angles C4'-P-C4' energy: -32.945 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -49.455 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -522.377577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.377577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.600107 (E_RNA) where: Base-Base interactions energy: -364.821 where: short stacking energy: -132.032 Base-Backbone interact. energy: 1.141 local terms energy: -158.919552 where: bonds (distance) C4'-P energy: -30.195 bonds (distance) P-C4' energy: -30.308 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.153 tors. eta vs tors. theta energy: -39.983 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -494.953476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.953476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.730008 (E_RNA) where: Base-Base interactions energy: -358.699 where: short stacking energy: -129.408 Base-Backbone interact. energy: -1.564 local terms energy: -137.467444 where: bonds (distance) C4'-P energy: -24.484 bonds (distance) P-C4' energy: -22.524 flat angles C4'-P-C4' energy: -29.902 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -36.253 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: 5, replica: 7 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -501.324352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.324352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.126669 (E_RNA) where: Base-Base interactions energy: -354.260 where: short stacking energy: -121.359 Base-Backbone interact. energy: -0.281 local terms energy: -150.585651 where: bonds (distance) C4'-P energy: -26.271 bonds (distance) P-C4' energy: -29.520 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -22.277 tors. eta vs tors. theta energy: -40.825 Dist. restrs. and SS energy: 3.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -492.855493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.855493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.596840 (E_RNA) where: Base-Base interactions energy: -350.959 where: short stacking energy: -130.070 Base-Backbone interact. energy: 2.505 local terms energy: -149.142521 where: bonds (distance) C4'-P energy: -25.193 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -30.707 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -39.707 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -470.109802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.109802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.712272 (E_RNA) where: Base-Base interactions energy: -340.476 where: short stacking energy: -128.741 Base-Backbone interact. energy: -0.652 local terms energy: -134.584645 where: bonds (distance) C4'-P energy: -28.583 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -17.799 tors. eta vs tors. theta energy: -34.517 Dist. restrs. and SS energy: 5.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -487.402039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.402039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.783464 (E_RNA) where: Base-Base interactions energy: -358.530 where: short stacking energy: -128.305 Base-Backbone interact. energy: 3.047 local terms energy: -134.001487 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -22.144 flat angles C4'-P-C4' energy: -29.484 flat angles P-C4'-P energy: -20.209 tors. eta vs tors. theta energy: -35.896 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.701 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -461.375129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.375129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.502411 (E_RNA) where: Base-Base interactions energy: -338.391 where: short stacking energy: -120.947 Base-Backbone interact. energy: 0.842 local terms energy: -125.952956 where: bonds (distance) C4'-P energy: -20.209 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -19.766 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 2.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -334.417914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.417914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.246502 (E_RNA) where: Base-Base interactions energy: -253.944 where: short stacking energy: -73.969 Base-Backbone interact. energy: -0.377 local terms energy: -98.491517 where: bonds (distance) C4'-P energy: -17.200 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -19.106 flat angles P-C4'-P energy: -10.307 tors. eta vs tors. theta energy: -22.691 Dist. restrs. and SS energy: 15.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.565 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -566.952639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.952639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.069780 (E_RNA) where: Base-Base interactions energy: -403.607 where: short stacking energy: -156.524 Base-Backbone interact. energy: -0.004 local terms energy: -163.632861 where: bonds (distance) C4'-P energy: -30.781 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -30.896 flat angles P-C4'-P energy: -25.298 tors. eta vs tors. theta energy: -49.924 Dist. restrs. and SS energy: 0.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -566.571448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.571448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.760151 (E_RNA) where: Base-Base interactions energy: -415.265 where: short stacking energy: -160.047 Base-Backbone interact. energy: 0.899 local terms energy: -152.393687 where: bonds (distance) C4'-P energy: -22.764 bonds (distance) P-C4' energy: -26.063 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -49.321 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -521.195360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.195360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.579756 (E_RNA) where: Base-Base interactions energy: -377.428 where: short stacking energy: -131.440 Base-Backbone interact. energy: -0.213 local terms energy: -143.939158 where: bonds (distance) C4'-P energy: -22.547 bonds (distance) P-C4' energy: -29.031 flat angles C4'-P-C4' energy: -28.134 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -39.354 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: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -494.714691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.714691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.753250 (E_RNA) where: Base-Base interactions energy: -356.197 where: short stacking energy: -131.154 Base-Backbone interact. energy: -0.832 local terms energy: -142.724234 where: bonds (distance) C4'-P energy: -24.181 bonds (distance) P-C4' energy: -28.495 flat angles C4'-P-C4' energy: -26.160 flat angles P-C4'-P energy: -25.159 tors. eta vs tors. theta energy: -38.728 Dist. restrs. and SS energy: 5.039 (S_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: -488.687278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.687278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.100698 (E_RNA) where: Base-Base interactions energy: -352.330 where: short stacking energy: -131.528 Base-Backbone interact. energy: -0.505 local terms energy: -137.266313 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -21.810 flat angles C4'-P-C4' energy: -30.012 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -41.450 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: 6, replica: 10 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -482.662287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.662287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.473695 (E_RNA) where: Base-Base interactions energy: -360.429 where: short stacking energy: -133.010 Base-Backbone interact. energy: 0.551 local terms energy: -127.715096 where: bonds (distance) C4'-P energy: -22.277 bonds (distance) P-C4' energy: -26.512 flat angles C4'-P-C4' energy: -27.148 flat angles P-C4'-P energy: -12.442 tors. eta vs tors. theta energy: -39.336 Dist. restrs. and SS energy: 4.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.119 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -475.013674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.013674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.997459 (E_RNA) where: Base-Base interactions energy: -340.091 where: short stacking energy: -123.299 Base-Backbone interact. energy: -0.146 local terms energy: -141.759909 where: bonds (distance) C4'-P energy: -30.028 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -25.019 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: -37.310 Dist. restrs. and SS energy: 6.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -459.434509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.434509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.298357 (E_RNA) where: Base-Base interactions energy: -327.039 where: short stacking energy: -116.990 Base-Backbone interact. energy: -1.122 local terms energy: -134.652006 where: bonds (distance) C4'-P energy: -20.817 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -28.601 flat angles P-C4'-P energy: -20.803 tors. eta vs tors. theta energy: -38.934 Dist. restrs. and SS energy: 2.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.514 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -465.879922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.879922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.925600 (E_RNA) where: Base-Base interactions energy: -343.224 where: short stacking energy: -131.793 Base-Backbone interact. energy: 4.120 local terms energy: -134.862087 where: bonds (distance) C4'-P energy: -19.163 bonds (distance) P-C4' energy: -21.869 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -22.315 tors. eta vs tors. theta energy: -42.461 Dist. restrs. and SS energy: 7.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.041 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -323.486137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.486137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.309544 (E_RNA) where: Base-Base interactions energy: -228.629 where: short stacking energy: -69.439 Base-Backbone interact. energy: -0.853 local terms energy: -107.827392 where: bonds (distance) C4'-P energy: -22.066 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -15.153 tors. eta vs tors. theta energy: -20.542 Dist. restrs. and SS energy: 13.823 (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: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -569.421772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.421772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.647566 (E_RNA) where: Base-Base interactions energy: -400.723 where: short stacking energy: -156.667 Base-Backbone interact. energy: -0.004 local terms energy: -168.920088 where: bonds (distance) C4'-P energy: -26.575 bonds (distance) P-C4' energy: -30.790 flat angles C4'-P-C4' energy: -34.036 flat angles P-C4'-P energy: -27.071 tors. eta vs tors. theta energy: -50.449 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: 4 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -563.151860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.151860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.493370 (E_RNA) where: Base-Base interactions energy: -397.666 where: short stacking energy: -148.952 Base-Backbone interact. energy: -0.002 local terms energy: -165.825705 where: bonds (distance) C4'-P energy: -29.294 bonds (distance) P-C4' energy: -29.279 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -50.411 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: 180 Temperature: 1.000000 Total energy: -522.870149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.870149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.373393 (E_RNA) where: Base-Base interactions energy: -385.086 where: short stacking energy: -143.320 Base-Backbone interact. energy: 0.218 local terms energy: -138.505604 where: bonds (distance) C4'-P energy: -22.380 bonds (distance) P-C4' energy: -25.916 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.645 tors. eta vs tors. theta energy: -39.351 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -521.482122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.482122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.550612 (E_RNA) where: Base-Base interactions energy: -379.958 where: short stacking energy: -141.149 Base-Backbone interact. energy: 0.891 local terms energy: -143.483675 where: bonds (distance) C4'-P energy: -24.418 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -28.086 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -41.432 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -497.886473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.886473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.477271 (E_RNA) where: Base-Base interactions energy: -351.646 where: short stacking energy: -131.813 Base-Backbone interact. energy: -0.861 local terms energy: -146.970191 where: bonds (distance) C4'-P energy: -32.338 bonds (distance) P-C4' energy: -29.617 flat angles C4'-P-C4' energy: -25.990 flat angles P-C4'-P energy: -17.871 tors. eta vs tors. theta energy: -41.155 Dist. restrs. and SS energy: 1.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -473.765229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.765229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.372942 (E_RNA) where: Base-Base interactions energy: -339.730 where: short stacking energy: -115.718 Base-Backbone interact. energy: -0.845 local terms energy: -133.797730 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -20.922 tors. eta vs tors. theta energy: -31.479 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -490.525882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.525882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.910920 (E_RNA) where: Base-Base interactions energy: -348.725 where: short stacking energy: -129.054 Base-Backbone interact. energy: 0.748 local terms energy: -144.955316 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.608 flat angles C4'-P-C4' energy: -26.585 flat angles P-C4'-P energy: -22.436 tors. eta vs tors. theta energy: -38.588 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -471.510378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.510378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.818498 (E_RNA) where: Base-Base interactions energy: -342.206 where: short stacking energy: -123.937 Base-Backbone interact. energy: 0.978 local terms energy: -130.590251 where: bonds (distance) C4'-P energy: -19.959 bonds (distance) P-C4' energy: -28.717 flat angles C4'-P-C4' energy: -27.223 flat angles P-C4'-P energy: -17.435 tors. eta vs tors. theta energy: -37.256 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -465.775194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.775194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.727495 (E_RNA) where: Base-Base interactions energy: -344.175 where: short stacking energy: -127.522 Base-Backbone interact. energy: 1.898 local terms energy: -129.554785 where: bonds (distance) C4'-P energy: -22.750 bonds (distance) P-C4' energy: -19.583 flat angles C4'-P-C4' energy: -25.238 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -40.964 Dist. restrs. and SS energy: 2.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.104 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -280.512380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.512380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.671582 (E_RNA) where: Base-Base interactions energy: -221.950 where: short stacking energy: -75.063 Base-Backbone interact. energy: 2.819 local terms energy: -77.540622 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -18.254 flat angles C4'-P-C4' energy: -13.939 flat angles P-C4'-P energy: -13.642 tors. eta vs tors. theta energy: -15.596 Dist. restrs. and SS energy: 16.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -581.026925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.026925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.572093 (E_RNA) where: Base-Base interactions energy: -406.140 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.008 local terms energy: -175.424167 where: bonds (distance) C4'-P energy: -31.903 bonds (distance) P-C4' energy: -30.727 flat angles C4'-P-C4' energy: -35.497 flat angles P-C4'-P energy: -25.949 tors. eta vs tors. theta energy: -51.348 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: 2, replica: 4 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -557.833880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.833880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.351540 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -151.564 Base-Backbone interact. energy: -0.898 local terms energy: -158.202490 where: bonds (distance) C4'-P energy: -24.149 bonds (distance) P-C4' energy: -26.458 flat angles C4'-P-C4' energy: -32.942 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -50.924 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.744 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -510.737007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.737007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.339561 (E_RNA) where: Base-Base interactions energy: -377.821 where: short stacking energy: -139.650 Base-Backbone interact. energy: 6.355 local terms energy: -142.874136 where: bonds (distance) C4'-P energy: -20.463 bonds (distance) P-C4' energy: -32.844 flat angles C4'-P-C4' energy: -29.641 flat angles P-C4'-P energy: -17.140 tors. eta vs tors. theta energy: -42.787 Dist. restrs. and SS energy: 3.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -507.733369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.733369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.605659 (E_RNA) where: Base-Base interactions energy: -359.811 where: short stacking energy: -133.988 Base-Backbone interact. energy: 1.835 local terms energy: -150.629882 where: bonds (distance) C4'-P energy: -25.827 bonds (distance) P-C4' energy: -30.699 flat angles C4'-P-C4' energy: -31.653 flat angles P-C4'-P energy: -21.016 tors. eta vs tors. theta energy: -41.435 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: 5, replica: 10 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -507.367506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.367506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.608971 (E_RNA) where: Base-Base interactions energy: -361.755 where: short stacking energy: -125.971 Base-Backbone interact. energy: -1.308 local terms energy: -144.546797 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -30.814 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -21.529 tors. eta vs tors. theta energy: -38.572 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -494.950759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.950759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.674520 (E_RNA) where: Base-Base interactions energy: -356.333 where: short stacking energy: -122.803 Base-Backbone interact. energy: -1.113 local terms energy: -140.117853 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -29.156 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -15.367 tors. eta vs tors. theta energy: -40.402 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.889 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -490.050206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.050206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.960327 (E_RNA) where: Base-Base interactions energy: -350.372 where: short stacking energy: -124.577 Base-Backbone interact. energy: 2.784 local terms energy: -145.372323 where: bonds (distance) C4'-P energy: -29.357 bonds (distance) P-C4' energy: -24.972 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -42.177 Dist. restrs. and SS energy: 2.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -485.411226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.411226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.631659 (E_RNA) where: Base-Base interactions energy: -361.549 where: short stacking energy: -129.658 Base-Backbone interact. energy: 1.713 local terms energy: -129.574872 where: bonds (distance) C4'-P energy: -17.440 bonds (distance) P-C4' energy: -17.655 flat angles C4'-P-C4' energy: -29.676 flat angles P-C4'-P energy: -22.285 tors. eta vs tors. theta energy: -42.519 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.780 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -460.941990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.941990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.223452 (E_RNA) where: Base-Base interactions energy: -343.197 where: short stacking energy: -129.100 Base-Backbone interact. energy: 2.081 local terms energy: -127.107883 where: bonds (distance) C4'-P energy: -21.056 bonds (distance) P-C4' energy: -16.019 flat angles C4'-P-C4' energy: -29.622 flat angles P-C4'-P energy: -20.683 tors. eta vs tors. theta energy: -39.728 Dist. restrs. and SS energy: 7.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -258.092032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.092032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.593157 (E_RNA) where: Base-Base interactions energy: -182.634 where: short stacking energy: -61.150 Base-Backbone interact. energy: -0.074 local terms energy: -92.884930 where: bonds (distance) C4'-P energy: -22.770 bonds (distance) P-C4' energy: -18.743 flat angles C4'-P-C4' energy: -26.643 flat angles P-C4'-P energy: -9.757 tors. eta vs tors. theta energy: -14.971 Dist. restrs. and SS energy: 17.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -567.443829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.443829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.533886 (E_RNA) where: Base-Base interactions energy: -401.239 where: short stacking energy: -158.592 Base-Backbone interact. energy: -0.004 local terms energy: -166.291358 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -25.946 flat angles C4'-P-C4' energy: -33.965 flat angles P-C4'-P energy: -24.652 tors. eta vs tors. theta energy: -50.811 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: 182 Temperature: 0.950000 Total energy: -557.242248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.242248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.690945 (E_RNA) where: Base-Base interactions energy: -398.802 where: short stacking energy: -151.919 Base-Backbone interact. energy: -0.008 local terms energy: -159.431960 where: bonds (distance) C4'-P energy: -29.881 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -50.953 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.550 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -518.906147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.906147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.476209 (E_RNA) where: Base-Base interactions energy: -378.133 where: short stacking energy: -133.374 Base-Backbone interact. energy: 2.609 local terms energy: -147.952438 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -32.818 flat angles P-C4'-P energy: -22.977 tors. eta vs tors. theta energy: -40.194 Dist. restrs. and SS energy: 4.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -514.868249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.868249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.700371 (E_RNA) where: Base-Base interactions energy: -366.848 where: short stacking energy: -134.875 Base-Backbone interact. energy: -1.186 local terms energy: -147.665962 where: bonds (distance) C4'-P energy: -23.999 bonds (distance) P-C4' energy: -29.006 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.718 tors. eta vs tors. theta energy: -41.101 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -507.060081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.060081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.271066 (E_RNA) where: Base-Base interactions energy: -366.740 where: short stacking energy: -130.066 Base-Backbone interact. energy: -0.724 local terms energy: -139.806480 where: bonds (distance) C4'-P energy: -24.858 bonds (distance) P-C4' energy: -23.780 flat angles C4'-P-C4' energy: -32.878 flat angles P-C4'-P energy: -21.104 tors. eta vs tors. theta energy: -37.187 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: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -482.713890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.713890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.051731 (E_RNA) where: Base-Base interactions energy: -349.938 where: short stacking energy: -128.916 Base-Backbone interact. energy: -0.253 local terms energy: -134.860135 where: bonds (distance) C4'-P energy: -17.024 bonds (distance) P-C4' energy: -31.113 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -38.956 Dist. restrs. and SS energy: 2.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -467.891671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.891671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.301451 (E_RNA) where: Base-Base interactions energy: -356.038 where: short stacking energy: -123.117 Base-Backbone interact. energy: -0.444 local terms energy: -113.693758 where: bonds (distance) C4'-P energy: -17.644 bonds (distance) P-C4' energy: -23.945 flat angles C4'-P-C4' energy: -21.244 flat angles P-C4'-P energy: -16.376 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.874 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -455.620751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.620751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.009101 (E_RNA) where: Base-Base interactions energy: -349.143 where: short stacking energy: -126.461 Base-Backbone interact. energy: -0.894 local terms energy: -107.972679 where: bonds (distance) C4'-P energy: -17.301 bonds (distance) P-C4' energy: -18.349 flat angles C4'-P-C4' energy: -20.808 flat angles P-C4'-P energy: -18.838 tors. eta vs tors. theta energy: -32.676 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: 9, replica: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -445.310224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.310224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.646262 (E_RNA) where: Base-Base interactions energy: -326.363 where: short stacking energy: -123.975 Base-Backbone interact. energy: -1.072 local terms energy: -119.211628 where: bonds (distance) C4'-P energy: -18.237 bonds (distance) P-C4' energy: -29.663 flat angles C4'-P-C4' energy: -21.400 flat angles P-C4'-P energy: -12.454 tors. eta vs tors. theta energy: -37.457 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: 10, replica: 9 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -298.459211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.459211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.700707 (E_RNA) where: Base-Base interactions energy: -224.810 where: short stacking energy: -71.968 Base-Backbone interact. energy: -0.433 local terms energy: -85.457627 where: bonds (distance) C4'-P energy: -11.219 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -19.363 flat angles P-C4'-P energy: -11.388 tors. eta vs tors. theta energy: -20.006 Dist. restrs. and SS energy: 12.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -562.843198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.843198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.043872 (E_RNA) where: Base-Base interactions energy: -405.897 where: short stacking energy: -157.116 Base-Backbone interact. energy: -0.239 local terms energy: -156.908197 where: bonds (distance) C4'-P energy: -26.723 bonds (distance) P-C4' energy: -22.850 flat angles C4'-P-C4' energy: -33.469 flat angles P-C4'-P energy: -26.727 tors. eta vs tors. theta energy: -47.139 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: 183 Temperature: 0.950000 Total energy: -561.432535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.432535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.810878 (E_RNA) where: Base-Base interactions energy: -402.070 where: short stacking energy: -155.276 Base-Backbone interact. energy: -0.014 local terms energy: -159.727357 where: bonds (distance) C4'-P energy: -26.558 bonds (distance) P-C4' energy: -29.054 flat angles C4'-P-C4' energy: -30.564 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -50.200 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -513.822836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.822836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.908967 (E_RNA) where: Base-Base interactions energy: -374.001 where: short stacking energy: -139.072 Base-Backbone interact. energy: 0.161 local terms energy: -143.068927 where: bonds (distance) C4'-P energy: -23.978 bonds (distance) P-C4' energy: -23.045 flat angles C4'-P-C4' energy: -32.516 flat angles P-C4'-P energy: -24.285 tors. eta vs tors. theta energy: -39.246 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: 4, replica: 10 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -506.727550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.727550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.224396 (E_RNA) where: Base-Base interactions energy: -369.502 where: short stacking energy: -123.385 Base-Backbone interact. energy: 2.835 local terms energy: -142.557570 where: bonds (distance) C4'-P energy: -23.697 bonds (distance) P-C4' energy: -26.478 flat angles C4'-P-C4' energy: -29.893 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -41.867 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -512.194171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.194171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.842767 (E_RNA) where: Base-Base interactions energy: -370.233 where: short stacking energy: -133.145 Base-Backbone interact. energy: -0.052 local terms energy: -142.557466 where: bonds (distance) C4'-P energy: -19.209 bonds (distance) P-C4' energy: -30.754 flat angles C4'-P-C4' energy: -29.865 flat angles P-C4'-P energy: -18.423 tors. eta vs tors. theta energy: -44.306 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -494.658365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.658365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.868401 (E_RNA) where: Base-Base interactions energy: -360.549 where: short stacking energy: -127.996 Base-Backbone interact. energy: -0.531 local terms energy: -135.788537 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -29.481 flat angles P-C4'-P energy: -20.818 tors. eta vs tors. theta energy: -39.413 Dist. restrs. and SS energy: 2.210 (S_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: 183 Temperature: 1.200000 Total energy: -470.986427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.986427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.091697 (E_RNA) where: Base-Base interactions energy: -353.124 where: short stacking energy: -129.130 Base-Backbone interact. energy: 3.693 local terms energy: -126.562445 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -25.320 flat angles C4'-P-C4' energy: -26.653 flat angles P-C4'-P energy: -15.237 tors. eta vs tors. theta energy: -35.665 Dist. restrs. and SS energy: 4.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.902 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -462.961876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.961876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.811610 (E_RNA) where: Base-Base interactions energy: -351.970 where: short stacking energy: -127.622 Base-Backbone interact. energy: 0.701 local terms energy: -112.542576 where: bonds (distance) C4'-P energy: -18.394 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -14.083 tors. eta vs tors. theta energy: -38.451 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -443.349426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.349426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.212671 (E_RNA) where: Base-Base interactions energy: -337.243 where: short stacking energy: -119.267 Base-Backbone interact. energy: -0.074 local terms energy: -109.895812 where: bonds (distance) C4'-P energy: -18.399 bonds (distance) P-C4' energy: -20.040 flat angles C4'-P-C4' energy: -19.374 flat angles P-C4'-P energy: -17.233 tors. eta vs tors. theta energy: -34.850 Dist. restrs. and SS energy: 3.863 (S_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: 183 Temperature: 1.350000 Total energy: -289.601012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.601012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.986931 (E_RNA) where: Base-Base interactions energy: -216.658 where: short stacking energy: -79.050 Base-Backbone interact. energy: -0.555 local terms energy: -91.972461 where: bonds (distance) C4'-P energy: -13.575 bonds (distance) P-C4' energy: -26.250 flat angles C4'-P-C4' energy: -15.633 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: -23.283 Dist. restrs. and SS energy: 19.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.199 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -577.993119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.993119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.441382 (E_RNA) where: Base-Base interactions energy: -412.729 where: short stacking energy: -162.755 Base-Backbone interact. energy: -0.590 local terms energy: -165.122654 where: bonds (distance) C4'-P energy: -31.573 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -29.219 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -558.894562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.894562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.251367 (E_RNA) where: Base-Base interactions energy: -391.776 where: short stacking energy: -151.823 Base-Backbone interact. energy: -0.002 local terms energy: -167.473589 where: bonds (distance) C4'-P energy: -29.869 bonds (distance) P-C4' energy: -29.135 flat angles C4'-P-C4' energy: -32.007 flat angles P-C4'-P energy: -26.650 tors. eta vs tors. theta energy: -49.813 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: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -513.554259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.554259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.247618 (E_RNA) where: Base-Base interactions energy: -377.472 where: short stacking energy: -135.742 Base-Backbone interact. energy: -0.223 local terms energy: -138.552455 where: bonds (distance) C4'-P energy: -20.606 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -23.036 tors. eta vs tors. theta energy: -39.609 Dist. restrs. and SS energy: 2.693 (S_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: 184 Temperature: 1.050000 Total energy: -514.364790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.364790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.005105 (E_RNA) where: Base-Base interactions energy: -372.611 where: short stacking energy: -127.978 Base-Backbone interact. energy: 2.451 local terms energy: -144.844731 where: bonds (distance) C4'-P energy: -29.016 bonds (distance) P-C4' energy: -25.302 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -40.567 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: 8 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -493.603577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.603577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.778924 (E_RNA) where: Base-Base interactions energy: -353.450 where: short stacking energy: -126.077 Base-Backbone interact. energy: -2.264 local terms energy: -139.065497 where: bonds (distance) C4'-P energy: -19.794 bonds (distance) P-C4' energy: -29.543 flat angles C4'-P-C4' energy: -27.775 flat angles P-C4'-P energy: -21.764 tors. eta vs tors. theta energy: -40.189 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -513.839382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.839382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.327515 (E_RNA) where: Base-Base interactions energy: -376.560 where: short stacking energy: -139.406 Base-Backbone interact. energy: 2.472 local terms energy: -142.239367 where: bonds (distance) C4'-P energy: -24.306 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -31.681 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -42.292 Dist. restrs. and SS energy: 2.488 (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: 3 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -493.484803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.484803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.234728 (E_RNA) where: Base-Base interactions energy: -350.434 where: short stacking energy: -129.562 Base-Backbone interact. energy: 2.618 local terms energy: -146.417866 where: bonds (distance) C4'-P energy: -27.292 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -31.611 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -41.335 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -485.427188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.427188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.881232 (E_RNA) where: Base-Base interactions energy: -346.492 where: short stacking energy: -127.881 Base-Backbone interact. energy: 2.460 local terms energy: -144.945847 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -32.607 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 3.454 (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: 2 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -454.312653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.312653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.041287 (E_RNA) where: Base-Base interactions energy: -339.762 where: short stacking energy: -121.074 Base-Backbone interact. energy: -0.078 local terms energy: -116.201223 where: bonds (distance) C4'-P energy: -17.645 bonds (distance) P-C4' energy: -15.940 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -18.455 tors. eta vs tors. theta energy: -39.537 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -288.938581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.938581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.579636 (E_RNA) where: Base-Base interactions energy: -199.771 where: short stacking energy: -52.434 Base-Backbone interact. energy: -1.605 local terms energy: -103.203786 where: bonds (distance) C4'-P energy: -27.610 bonds (distance) P-C4' energy: -19.649 flat angles C4'-P-C4' energy: -25.167 flat angles P-C4'-P energy: -11.122 tors. eta vs tors. theta energy: -19.656 Dist. restrs. and SS energy: 15.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -573.085536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.085536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.188361 (E_RNA) where: Base-Base interactions energy: -412.774 where: short stacking energy: -160.826 Base-Backbone interact. energy: -0.005 local terms energy: -160.409364 where: bonds (distance) C4'-P energy: -28.122 bonds (distance) P-C4' energy: -28.885 flat angles C4'-P-C4' energy: -31.242 flat angles P-C4'-P energy: -22.517 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -563.401765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.401765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.401765 (E_RNA) where: Base-Base interactions energy: -398.644 where: short stacking energy: -153.808 Base-Backbone interact. energy: -0.002 local terms energy: -164.755681 where: bonds (distance) C4'-P energy: -28.141 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -53.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -514.557832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.557832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.564761 (E_RNA) where: Base-Base interactions energy: -371.005 where: short stacking energy: -141.939 Base-Backbone interact. energy: -0.857 local terms energy: -146.944751 where: bonds (distance) C4'-P energy: -18.326 bonds (distance) P-C4' energy: -26.929 flat angles C4'-P-C4' energy: -35.071 flat angles P-C4'-P energy: -24.444 tors. eta vs tors. theta energy: -42.174 Dist. restrs. and SS energy: 4.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.242 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -509.399531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.399531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.068356 (E_RNA) where: Base-Base interactions energy: -366.943 where: short stacking energy: -134.173 Base-Backbone interact. energy: -1.331 local terms energy: -141.794106 where: bonds (distance) C4'-P energy: -23.984 bonds (distance) P-C4' energy: -30.013 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -17.438 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -500.963579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.963579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.777324 (E_RNA) where: Base-Base interactions energy: -366.626 where: short stacking energy: -133.465 Base-Backbone interact. energy: -1.418 local terms energy: -133.733165 where: bonds (distance) C4'-P energy: -21.478 bonds (distance) P-C4' energy: -22.217 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -504.183099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.183099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.756501 (E_RNA) where: Base-Base interactions energy: -374.426 where: short stacking energy: -139.043 Base-Backbone interact. energy: 1.132 local terms energy: -132.462328 where: bonds (distance) C4'-P energy: -22.214 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -31.255 flat angles P-C4'-P energy: -16.574 tors. eta vs tors. theta energy: -40.514 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: 7, replica: 3 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -474.230913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.230913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.690593 (E_RNA) where: Base-Base interactions energy: -345.280 where: short stacking energy: -123.574 Base-Backbone interact. energy: 2.665 local terms energy: -134.076355 where: bonds (distance) C4'-P energy: -18.740 bonds (distance) P-C4' energy: -24.177 flat angles C4'-P-C4' energy: -29.564 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -37.441 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -490.020788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.020788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.588962 (E_RNA) where: Base-Base interactions energy: -365.336 where: short stacking energy: -133.799 Base-Backbone interact. energy: 0.361 local terms energy: -128.146868 where: bonds (distance) C4'-P energy: -18.771 bonds (distance) P-C4' energy: -25.498 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -19.889 tors. eta vs tors. theta energy: -37.885 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.533 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -457.457790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.457790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.155142 (E_RNA) where: Base-Base interactions energy: -331.071 where: short stacking energy: -115.950 Base-Backbone interact. energy: 0.747 local terms energy: -128.830670 where: bonds (distance) C4'-P energy: -18.007 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -26.492 flat angles P-C4'-P energy: -20.268 tors. eta vs tors. theta energy: -40.028 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: 10, replica: 9 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -240.885786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.885786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.642104 (E_RNA) where: Base-Base interactions energy: -170.969 where: short stacking energy: -58.562 Base-Backbone interact. energy: 0.639 local terms energy: -92.312667 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -20.316 flat angles C4'-P-C4' energy: -16.797 flat angles P-C4'-P energy: -12.465 tors. eta vs tors. theta energy: -15.985 Dist. restrs. and SS energy: 21.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -568.892120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.892120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.109185 (E_RNA) where: Base-Base interactions energy: -416.698 where: short stacking energy: -162.917 Base-Backbone interact. energy: -0.239 local terms energy: -154.942910 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -19.918 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -52.502 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.771 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -562.960525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.960525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.205802 (E_RNA) where: Base-Base interactions energy: -402.934 where: short stacking energy: -155.987 Base-Backbone interact. energy: -0.003 local terms energy: -160.268760 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -31.115 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -48.756 Dist. restrs. and SS energy: 0.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -514.672140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.672140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.021113 (E_RNA) where: Base-Base interactions energy: -371.447 where: short stacking energy: -132.967 Base-Backbone interact. energy: -0.742 local terms energy: -143.622034 where: bonds (distance) C4'-P energy: -28.411 bonds (distance) P-C4' energy: -16.841 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -40.916 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.790 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -513.407407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.407407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.766410 (E_RNA) where: Base-Base interactions energy: -367.735 where: short stacking energy: -139.762 Base-Backbone interact. energy: -0.863 local terms energy: -150.585336 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -32.343 flat angles C4'-P-C4' energy: -28.973 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -39.224 Dist. restrs. and SS energy: 5.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.418 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -503.738713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.738713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.356908 (E_RNA) where: Base-Base interactions energy: -364.331 where: short stacking energy: -134.221 Base-Backbone interact. energy: -0.016 local terms energy: -141.009871 where: bonds (distance) C4'-P energy: -28.377 bonds (distance) P-C4' energy: -21.512 flat angles C4'-P-C4' energy: -30.418 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -493.588920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.588920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.849366 (E_RNA) where: Base-Base interactions energy: -362.761 where: short stacking energy: -130.197 Base-Backbone interact. energy: 0.306 local terms energy: -134.967868 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -27.633 flat angles C4'-P-C4' energy: -25.359 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: -41.036 Dist. restrs. and SS energy: 3.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -480.548973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.548973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.295870 (E_RNA) where: Base-Base interactions energy: -357.284 where: short stacking energy: -126.929 Base-Backbone interact. energy: 1.375 local terms energy: -128.000110 where: bonds (distance) C4'-P energy: -25.093 bonds (distance) P-C4' energy: -22.380 flat angles C4'-P-C4' energy: -25.992 flat angles P-C4'-P energy: -16.980 tors. eta vs tors. theta energy: -37.554 Dist. restrs. and SS energy: 2.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.613 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -472.976540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.976540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.079855 (E_RNA) where: Base-Base interactions energy: -338.196 where: short stacking energy: -131.290 Base-Backbone interact. energy: -1.000 local terms energy: -138.884660 where: bonds (distance) C4'-P energy: -21.631 bonds (distance) P-C4' energy: -26.446 flat angles C4'-P-C4' energy: -27.794 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -39.589 Dist. restrs. and SS energy: 5.103 (S_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: 186 Temperature: 1.300000 Total energy: -460.636294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.636294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.324133 (E_RNA) where: Base-Base interactions energy: -333.399 where: short stacking energy: -120.390 Base-Backbone interact. energy: -0.106 local terms energy: -129.819246 where: bonds (distance) C4'-P energy: -17.127 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 2.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -215.578384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.578384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.929076 (E_RNA) where: Base-Base interactions energy: -149.191 where: short stacking energy: -44.387 Base-Backbone interact. energy: -1.477 local terms energy: -84.260940 where: bonds (distance) C4'-P energy: -24.143 bonds (distance) P-C4' energy: -18.085 flat angles C4'-P-C4' energy: -10.947 flat angles P-C4'-P energy: -17.918 tors. eta vs tors. theta energy: -13.168 Dist. restrs. and SS energy: 19.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -558.049015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.049015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.319273 (E_RNA) where: Base-Base interactions energy: -401.259 where: short stacking energy: -150.611 Base-Backbone interact. energy: -0.003 local terms energy: -157.795749 where: bonds (distance) C4'-P energy: -32.274 bonds (distance) P-C4' energy: -22.175 flat angles C4'-P-C4' energy: -31.876 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.738 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -548.147009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.147009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.627037 (E_RNA) where: Base-Base interactions energy: -399.421 where: short stacking energy: -153.470 Base-Backbone interact. energy: 0.462 local terms energy: -149.668203 where: bonds (distance) C4'-P energy: -24.649 bonds (distance) P-C4' energy: -24.156 flat angles C4'-P-C4' energy: -30.216 flat angles P-C4'-P energy: -21.428 tors. eta vs tors. theta energy: -49.219 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -524.936232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.936232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.572449 (E_RNA) where: Base-Base interactions energy: -377.323 where: short stacking energy: -137.495 Base-Backbone interact. energy: 1.818 local terms energy: -150.878853 where: bonds (distance) C4'-P energy: -26.996 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.604 flat angles P-C4'-P energy: -21.670 tors. eta vs tors. theta energy: -41.692 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.812 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -508.816087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.816087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.049097 (E_RNA) where: Base-Base interactions energy: -368.209 where: short stacking energy: -143.990 Base-Backbone interact. energy: -0.023 local terms energy: -142.816961 where: bonds (distance) C4'-P energy: -25.702 bonds (distance) P-C4' energy: -27.813 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -22.287 tors. eta vs tors. theta energy: -40.898 Dist. restrs. and SS energy: 2.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -496.938031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.938031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.823610 (E_RNA) where: Base-Base interactions energy: -355.194 where: short stacking energy: -128.887 Base-Backbone interact. energy: 0.794 local terms energy: -146.424120 where: bonds (distance) C4'-P energy: -30.098 bonds (distance) P-C4' energy: -21.832 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -39.718 Dist. restrs. and SS energy: 3.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -491.833047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.833047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.316674 (E_RNA) where: Base-Base interactions energy: -347.382 where: short stacking energy: -124.340 Base-Backbone interact. energy: -1.221 local terms energy: -143.964667 where: bonds (distance) C4'-P energy: -28.288 bonds (distance) P-C4' energy: -25.829 flat angles C4'-P-C4' energy: -25.439 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -39.485 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -484.491701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.491701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.859660 (E_RNA) where: Base-Base interactions energy: -353.126 where: short stacking energy: -133.670 Base-Backbone interact. energy: -1.088 local terms energy: -135.645317 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -21.842 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -36.767 Dist. restrs. and SS energy: 5.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -463.284500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.284500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.059447 (E_RNA) where: Base-Base interactions energy: -340.715 where: short stacking energy: -124.601 Base-Backbone interact. energy: 2.079 local terms energy: -130.423151 where: bonds (distance) C4'-P energy: -18.179 bonds (distance) P-C4' energy: -31.089 flat angles C4'-P-C4' energy: -28.337 flat angles P-C4'-P energy: -16.906 tors. eta vs tors. theta energy: -35.912 Dist. restrs. and SS energy: 5.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -449.487780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.487780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.899937 (E_RNA) where: Base-Base interactions energy: -338.641 where: short stacking energy: -124.117 Base-Backbone interact. energy: 3.780 local terms energy: -116.038874 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -18.324 flat angles C4'-P-C4' energy: -26.182 flat angles P-C4'-P energy: -15.265 tors. eta vs tors. theta energy: -35.997 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: 10, replica: 9 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -291.209534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.209534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.653469 (E_RNA) where: Base-Base interactions energy: -208.721 where: short stacking energy: -74.438 Base-Backbone interact. energy: 1.400 local terms energy: -98.332676 where: bonds (distance) C4'-P energy: -21.270 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -15.572 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -16.426 Dist. restrs. and SS energy: 14.444 (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: 4 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -562.919264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.919264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.529545 (E_RNA) where: Base-Base interactions energy: -408.428 where: short stacking energy: -156.913 Base-Backbone interact. energy: -0.001 local terms energy: -155.319636 where: bonds (distance) C4'-P energy: -32.941 bonds (distance) P-C4' energy: -21.548 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -22.875 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.610 (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: 1 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -550.211260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.211260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.866351 (E_RNA) where: Base-Base interactions energy: -391.648 where: short stacking energy: -154.696 Base-Backbone interact. energy: -0.005 local terms energy: -159.213448 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -48.229 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -518.609392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.609392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.437304 (E_RNA) where: Base-Base interactions energy: -376.271 where: short stacking energy: -144.728 Base-Backbone interact. energy: 0.498 local terms energy: -144.663622 where: bonds (distance) C4'-P energy: -26.561 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -33.341 flat angles P-C4'-P energy: -18.433 tors. eta vs tors. theta energy: -41.788 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -507.632289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.632289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.647395 (E_RNA) where: Base-Base interactions energy: -365.504 where: short stacking energy: -138.463 Base-Backbone interact. energy: -0.365 local terms energy: -145.783884 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -21.308 flat angles C4'-P-C4' energy: -32.747 flat angles P-C4'-P energy: -24.227 tors. eta vs tors. theta energy: -40.363 Dist. restrs. and SS energy: 4.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.006 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -498.917816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.917816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.754899 (E_RNA) where: Base-Base interactions energy: -356.562 where: short stacking energy: -126.434 Base-Backbone interact. energy: -2.180 local terms energy: -146.012162 where: bonds (distance) C4'-P energy: -24.949 bonds (distance) P-C4' energy: -29.918 flat angles C4'-P-C4' energy: -28.121 flat angles P-C4'-P energy: -21.556 tors. eta vs tors. theta energy: -41.468 Dist. restrs. and SS energy: 5.837 (S_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: 188 Temperature: 1.150000 Total energy: -489.019046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.019046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.470384 (E_RNA) where: Base-Base interactions energy: -357.050 where: short stacking energy: -131.785 Base-Backbone interact. energy: -0.013 local terms energy: -135.407361 where: bonds (distance) C4'-P energy: -27.538 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -18.244 tors. eta vs tors. theta energy: -38.373 Dist. restrs. and SS energy: 3.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -488.902108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.902108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.995632 (E_RNA) where: Base-Base interactions energy: -357.047 where: short stacking energy: -132.707 Base-Backbone interact. energy: 3.407 local terms energy: -136.435557 where: bonds (distance) C4'-P energy: -31.654 bonds (distance) P-C4' energy: -29.805 flat angles C4'-P-C4' energy: -16.163 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -39.324 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.081 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -440.246302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.246302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.573143 (E_RNA) where: Base-Base interactions energy: -332.340 where: short stacking energy: -120.405 Base-Backbone interact. energy: 0.405 local terms energy: -110.638472 where: bonds (distance) C4'-P energy: -11.869 bonds (distance) P-C4' energy: -21.613 flat angles C4'-P-C4' energy: -22.921 flat angles P-C4'-P energy: -15.226 tors. eta vs tors. theta energy: -39.011 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: 9, replica: 3 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -439.846853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.846853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.959645 (E_RNA) where: Base-Base interactions energy: -309.152 where: short stacking energy: -103.502 Base-Backbone interact. energy: 3.045 local terms energy: -135.852308 where: bonds (distance) C4'-P energy: -24.690 bonds (distance) P-C4' energy: -24.578 flat angles C4'-P-C4' energy: -31.030 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -33.966 Dist. restrs. and SS energy: 2.113 (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: 9 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -233.539954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.539954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.291792 (E_RNA) where: Base-Base interactions energy: -183.148 where: short stacking energy: -68.300 Base-Backbone interact. energy: -1.156 local terms energy: -78.988320 where: bonds (distance) C4'-P energy: -10.493 bonds (distance) P-C4' energy: -27.668 flat angles C4'-P-C4' energy: -19.532 flat angles P-C4'-P energy: -8.316 tors. eta vs tors. theta energy: -12.979 Dist. restrs. and SS energy: 29.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -568.246081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.246081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.664660 (E_RNA) where: Base-Base interactions energy: -405.409 where: short stacking energy: -157.837 Base-Backbone interact. energy: -0.000 local terms energy: -163.255113 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -31.481 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -48.657 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -561.561269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.918920 (E_RNA) where: Base-Base interactions energy: -401.224 where: short stacking energy: -154.277 Base-Backbone interact. energy: -0.002 local terms energy: -160.692939 where: bonds (distance) C4'-P energy: -27.631 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -32.084 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -511.583485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.583485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.962357 (E_RNA) where: Base-Base interactions energy: -368.030 where: short stacking energy: -137.199 Base-Backbone interact. energy: -0.132 local terms energy: -143.800019 where: bonds (distance) C4'-P energy: -26.071 bonds (distance) P-C4' energy: -28.011 flat angles C4'-P-C4' energy: -31.658 flat angles P-C4'-P energy: -15.874 tors. eta vs tors. theta energy: -42.187 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: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -511.590720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.590720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.018527 (E_RNA) where: Base-Base interactions energy: -369.637 where: short stacking energy: -129.810 Base-Backbone interact. energy: 0.723 local terms energy: -143.103883 where: bonds (distance) C4'-P energy: -28.341 bonds (distance) P-C4' energy: -26.775 flat angles C4'-P-C4' energy: -29.989 flat angles P-C4'-P energy: -15.888 tors. eta vs tors. theta energy: -42.111 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -505.811493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.811493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.948698 (E_RNA) where: Base-Base interactions energy: -364.004 where: short stacking energy: -131.365 Base-Backbone interact. energy: -0.932 local terms energy: -143.257566 where: bonds (distance) C4'-P energy: -23.975 bonds (distance) P-C4' energy: -29.233 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -43.065 Dist. restrs. and SS energy: 2.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -495.144737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.144737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.450026 (E_RNA) where: Base-Base interactions energy: -361.439 where: short stacking energy: -133.140 Base-Backbone interact. energy: 2.019 local terms energy: -140.237982 where: bonds (distance) C4'-P energy: -24.130 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -28.859 flat angles P-C4'-P energy: -23.809 tors. eta vs tors. theta energy: -40.485 Dist. restrs. and SS energy: 4.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.209 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -460.301837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.301837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.987356 (E_RNA) where: Base-Base interactions energy: -333.311 where: short stacking energy: -114.366 Base-Backbone interact. energy: 1.459 local terms energy: -131.451295 where: bonds (distance) C4'-P energy: -23.778 bonds (distance) P-C4' energy: -21.638 flat angles C4'-P-C4' energy: -26.852 flat angles P-C4'-P energy: -22.060 tors. eta vs tors. theta energy: -37.124 Dist. restrs. and SS energy: 2.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.316 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -442.867813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.867813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.932946 (E_RNA) where: Base-Base interactions energy: -330.140 where: short stacking energy: -121.874 Base-Backbone interact. energy: -0.952 local terms energy: -113.841293 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -15.834 flat angles C4'-P-C4' energy: -17.432 flat angles P-C4'-P energy: -20.163 tors. eta vs tors. theta energy: -38.199 Dist. restrs. and SS energy: 2.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -442.314661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.314661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.415465 (E_RNA) where: Base-Base interactions energy: -320.305 where: short stacking energy: -105.768 Base-Backbone interact. energy: -1.450 local terms energy: -125.660993 where: bonds (distance) C4'-P energy: -28.655 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -24.178 flat angles P-C4'-P energy: -18.759 tors. eta vs tors. theta energy: -36.164 Dist. restrs. and SS energy: 5.101 (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: 9 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -245.658484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.658484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.157565 (E_RNA) where: Base-Base interactions energy: -180.898 where: short stacking energy: -72.951 Base-Backbone interact. energy: 1.365 local terms energy: -88.624124 where: bonds (distance) C4'-P energy: -16.768 bonds (distance) P-C4' energy: -24.723 flat angles C4'-P-C4' energy: -14.181 flat angles P-C4'-P energy: -14.383 tors. eta vs tors. theta energy: -18.570 Dist. restrs. and SS energy: 22.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -560.785987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.785987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.833254 (E_RNA) where: Base-Base interactions energy: -409.413 where: short stacking energy: -154.142 Base-Backbone interact. energy: -0.001 local terms energy: -151.419434 where: bonds (distance) C4'-P energy: -21.587 bonds (distance) P-C4' energy: -26.362 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -24.874 tors. eta vs tors. theta energy: -48.315 Dist. restrs. and SS energy: 0.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -566.431307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.431307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.628066 (E_RNA) where: Base-Base interactions energy: -402.174 where: short stacking energy: -154.416 Base-Backbone interact. energy: -0.000 local terms energy: -164.453435 where: bonds (distance) C4'-P energy: -23.816 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -33.597 flat angles P-C4'-P energy: -24.732 tors. eta vs tors. theta energy: -52.106 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -521.740341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.740341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.079843 (E_RNA) where: Base-Base interactions energy: -384.878 where: short stacking energy: -133.577 Base-Backbone interact. energy: -0.479 local terms energy: -136.722791 where: bonds (distance) C4'-P energy: -26.189 bonds (distance) P-C4' energy: -22.757 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -39.999 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: 190 Temperature: 1.050000 Total energy: -509.125476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.125476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.260058 (E_RNA) where: Base-Base interactions energy: -363.806 where: short stacking energy: -137.598 Base-Backbone interact. energy: -0.032 local terms energy: -148.421702 where: bonds (distance) C4'-P energy: -23.125 bonds (distance) P-C4' energy: -28.978 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -18.756 tors. eta vs tors. theta energy: -44.199 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: 5, replica: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -490.928201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.928201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.799423 (E_RNA) where: Base-Base interactions energy: -352.364 where: short stacking energy: -127.224 Base-Backbone interact. energy: -0.921 local terms energy: -143.514855 where: bonds (distance) C4'-P energy: -24.642 bonds (distance) P-C4' energy: -29.040 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -41.697 Dist. restrs. and SS energy: 5.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -501.577763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.577763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.723748 (E_RNA) where: Base-Base interactions energy: -367.655 where: short stacking energy: -131.217 Base-Backbone interact. energy: 0.006 local terms energy: -135.075277 where: bonds (distance) C4'-P energy: -23.049 bonds (distance) P-C4' energy: -26.120 flat angles C4'-P-C4' energy: -23.404 flat angles P-C4'-P energy: -21.330 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 1.146 (S_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: -452.264013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.264013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.674797 (E_RNA) where: Base-Base interactions energy: -332.962 where: short stacking energy: -130.572 Base-Backbone interact. energy: -1.728 local terms energy: -125.984702 where: bonds (distance) C4'-P energy: -25.364 bonds (distance) P-C4' energy: -19.381 flat angles C4'-P-C4' energy: -29.997 flat angles P-C4'-P energy: -17.859 tors. eta vs tors. theta energy: -33.384 Dist. restrs. and SS energy: 8.411 (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: 10 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -466.410744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.410744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.439629 (E_RNA) where: Base-Base interactions energy: -337.326 where: short stacking energy: -117.971 Base-Backbone interact. energy: 1.274 local terms energy: -133.387636 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -27.928 flat angles C4'-P-C4' energy: -27.327 flat angles P-C4'-P energy: -18.757 tors. eta vs tors. theta energy: -33.777 Dist. restrs. and SS energy: 3.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -452.211904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.211904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.221521 (E_RNA) where: Base-Base interactions energy: -327.224 where: short stacking energy: -112.210 Base-Backbone interact. energy: 0.589 local terms energy: -129.586752 where: bonds (distance) C4'-P energy: -23.548 bonds (distance) P-C4' energy: -23.088 flat angles C4'-P-C4' energy: -28.589 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -36.582 Dist. restrs. and SS energy: 4.010 (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: 9 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -251.566798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.566798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.496851 (E_RNA) where: Base-Base interactions energy: -180.393 where: short stacking energy: -57.411 Base-Backbone interact. energy: -0.055 local terms energy: -94.328720 where: bonds (distance) C4'-P energy: -20.396 bonds (distance) P-C4' energy: -27.080 flat angles C4'-P-C4' energy: -15.291 flat angles P-C4'-P energy: -16.151 tors. eta vs tors. theta energy: -15.410 Dist. restrs. and SS energy: 22.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.281 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -565.780407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.780407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.708002 (E_RNA) where: Base-Base interactions energy: -398.389 where: short stacking energy: -151.384 Base-Backbone interact. energy: -0.001 local terms energy: -168.318205 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -50.728 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: 2, replica: 4 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -559.812012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.812012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.119541 (E_RNA) where: Base-Base interactions energy: -402.246 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.009 local terms energy: -157.864304 where: bonds (distance) C4'-P energy: -25.987 bonds (distance) P-C4' energy: -32.230 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -49.188 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -515.110758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.110758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.271199 (E_RNA) where: Base-Base interactions energy: -391.168 where: short stacking energy: -143.685 Base-Backbone interact. energy: 2.633 local terms energy: -127.736483 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -28.116 flat angles C4'-P-C4' energy: -21.479 flat angles P-C4'-P energy: -18.180 tors. eta vs tors. theta energy: -42.398 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -488.537089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.537089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.235407 (E_RNA) where: Base-Base interactions energy: -346.495 where: short stacking energy: -127.441 Base-Backbone interact. energy: -0.501 local terms energy: -145.239857 where: bonds (distance) C4'-P energy: -22.217 bonds (distance) P-C4' energy: -27.854 flat angles C4'-P-C4' energy: -30.202 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 3.698 (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: 6 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -490.737356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.737356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.929905 (E_RNA) where: Base-Base interactions energy: -344.697 where: short stacking energy: -130.678 Base-Backbone interact. energy: -0.077 local terms energy: -148.155288 where: bonds (distance) C4'-P energy: -27.555 bonds (distance) P-C4' energy: -28.748 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -22.226 tors. eta vs tors. theta energy: -42.429 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -483.641954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.641954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.101882 (E_RNA) where: Base-Base interactions energy: -341.052 where: short stacking energy: -116.717 Base-Backbone interact. energy: -1.982 local terms energy: -144.067147 where: bonds (distance) C4'-P energy: -28.438 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -24.139 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -39.686 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: 7, replica: 3 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -457.891346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.891346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.752893 (E_RNA) where: Base-Base interactions energy: -330.811 where: short stacking energy: -119.446 Base-Backbone interact. energy: 0.414 local terms energy: -130.356286 where: bonds (distance) C4'-P energy: -21.466 bonds (distance) P-C4' energy: -21.549 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -21.532 tors. eta vs tors. theta energy: -34.654 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -461.729671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.729671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.231931 (E_RNA) where: Base-Base interactions energy: -335.658 where: short stacking energy: -118.317 Base-Backbone interact. energy: -0.238 local terms energy: -129.335772 where: bonds (distance) C4'-P energy: -23.250 bonds (distance) P-C4' energy: -24.385 flat angles C4'-P-C4' energy: -22.613 flat angles P-C4'-P energy: -20.392 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -472.639653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.639653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.516492 (E_RNA) where: Base-Base interactions energy: -359.787 where: short stacking energy: -130.173 Base-Backbone interact. energy: -1.112 local terms energy: -116.449403 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -11.480 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: -38.585 Dist. restrs. and SS energy: 3.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.832 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -305.169365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.169365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.215461 (E_RNA) where: Base-Base interactions energy: -225.829 where: short stacking energy: -85.911 Base-Backbone interact. energy: -3.255 local terms energy: -87.132069 where: bonds (distance) C4'-P energy: -20.495 bonds (distance) P-C4' energy: -19.155 flat angles C4'-P-C4' energy: -20.800 flat angles P-C4'-P energy: -6.170 tors. eta vs tors. theta energy: -20.513 Dist. restrs. and SS energy: 11.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -566.536783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.536783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.719751 (E_RNA) where: Base-Base interactions energy: -407.321 where: short stacking energy: -160.108 Base-Backbone interact. energy: -0.003 local terms energy: -159.395868 where: bonds (distance) C4'-P energy: -30.089 bonds (distance) P-C4' energy: -27.698 flat angles C4'-P-C4' energy: -27.732 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -50.589 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -565.968213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.968213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.248475 (E_RNA) where: Base-Base interactions energy: -407.672 where: short stacking energy: -160.453 Base-Backbone interact. energy: -0.003 local terms energy: -158.573279 where: bonds (distance) C4'-P energy: -26.881 bonds (distance) P-C4' energy: -22.010 flat angles C4'-P-C4' energy: -31.618 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -52.023 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: 5 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -512.690090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.690090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.150048 (E_RNA) where: Base-Base interactions energy: -374.886 where: short stacking energy: -134.408 Base-Backbone interact. energy: -0.631 local terms energy: -137.632838 where: bonds (distance) C4'-P energy: -18.308 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -21.850 tors. eta vs tors. theta energy: -39.539 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -497.889024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.889024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.782852 (E_RNA) where: Base-Base interactions energy: -361.086 where: short stacking energy: -124.509 Base-Backbone interact. energy: 1.339 local terms energy: -139.804555 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -29.056 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -37.667 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.768 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -496.216383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.216383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.068666 (E_RNA) where: Base-Base interactions energy: -369.364 where: short stacking energy: -138.925 Base-Backbone interact. energy: -0.104 local terms energy: -127.600724 where: bonds (distance) C4'-P energy: -20.375 bonds (distance) P-C4' energy: -20.578 flat angles C4'-P-C4' energy: -28.110 flat angles P-C4'-P energy: -19.252 tors. eta vs tors. theta energy: -39.285 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: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -490.114275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.114275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.159443 (E_RNA) where: Base-Base interactions energy: -367.385 where: short stacking energy: -134.662 Base-Backbone interact. energy: -1.067 local terms energy: -125.707497 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -29.777 flat angles P-C4'-P energy: -14.441 tors. eta vs tors. theta energy: -37.582 Dist. restrs. and SS energy: 4.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -470.420768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.420768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.678034 (E_RNA) where: Base-Base interactions energy: -346.410 where: short stacking energy: -129.471 Base-Backbone interact. energy: 1.667 local terms energy: -127.935574 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -26.286 flat angles C4'-P-C4' energy: -21.687 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -37.370 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -466.491293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.491293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.038743 (E_RNA) where: Base-Base interactions energy: -342.562 where: short stacking energy: -129.899 Base-Backbone interact. energy: 2.089 local terms energy: -131.565625 where: bonds (distance) C4'-P energy: -20.740 bonds (distance) P-C4' energy: -23.723 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -17.885 tors. eta vs tors. theta energy: -37.974 Dist. restrs. and SS energy: 5.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -458.441057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.441057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.047985 (E_RNA) where: Base-Base interactions energy: -333.871 where: short stacking energy: -117.793 Base-Backbone interact. energy: -1.650 local terms energy: -125.765681 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -24.636 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 1.607 (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: 9 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -350.588659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.588659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.266297 (E_RNA) where: Base-Base interactions energy: -246.224 where: short stacking energy: -90.051 Base-Backbone interact. energy: -1.353 local terms energy: -116.689232 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -18.562 flat angles P-C4'-P energy: -13.842 tors. eta vs tors. theta energy: -29.154 Dist. restrs. and SS energy: 13.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -566.282518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.282518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.526150 (E_RNA) where: Base-Base interactions energy: -408.610 where: short stacking energy: -159.072 Base-Backbone interact. energy: -0.043 local terms energy: -157.897701 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -28.803 flat angles C4'-P-C4' energy: -29.952 flat angles P-C4'-P energy: -23.328 tors. eta vs tors. theta energy: -49.945 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.024 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -569.383590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.383590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.585284 (E_RNA) where: Base-Base interactions energy: -410.695 where: short stacking energy: -161.319 Base-Backbone interact. energy: -0.001 local terms energy: -158.889267 where: bonds (distance) C4'-P energy: -24.987 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -29.704 flat angles P-C4'-P energy: -26.474 tors. eta vs tors. theta energy: -49.671 Dist. restrs. and SS energy: 0.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -515.338422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.338422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.572373 (E_RNA) where: Base-Base interactions energy: -374.570 where: short stacking energy: -139.094 Base-Backbone interact. energy: -0.261 local terms energy: -140.741468 where: bonds (distance) C4'-P energy: -26.969 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -24.953 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -39.397 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: 6 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -520.650998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.650998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.524467 (E_RNA) where: Base-Base interactions energy: -376.590 where: short stacking energy: -146.095 Base-Backbone interact. energy: -0.012 local terms energy: -145.922510 where: bonds (distance) C4'-P energy: -21.499 bonds (distance) P-C4' energy: -31.001 flat angles C4'-P-C4' energy: -32.914 flat angles P-C4'-P energy: -21.589 tors. eta vs tors. theta energy: -38.918 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -508.693910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.693910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.801866 (E_RNA) where: Base-Base interactions energy: -358.353 where: short stacking energy: -132.658 Base-Backbone interact. energy: 0.781 local terms energy: -157.230386 where: bonds (distance) C4'-P energy: -29.347 bonds (distance) P-C4' energy: -32.124 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.564 tors. eta vs tors. theta energy: -40.921 Dist. restrs. and SS energy: 6.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -492.845382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.845382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.136732 (E_RNA) where: Base-Base interactions energy: -350.826 where: short stacking energy: -128.215 Base-Backbone interact. energy: -1.756 local terms energy: -141.554813 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -23.887 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -23.393 tors. eta vs tors. theta energy: -43.079 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -486.571616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.571616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.688934 (E_RNA) where: Base-Base interactions energy: -363.122 where: short stacking energy: -139.248 Base-Backbone interact. energy: -0.666 local terms energy: -123.991018 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -20.584 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -36.532 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.090 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -484.444961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.444961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.298797 (E_RNA) where: Base-Base interactions energy: -347.239 where: short stacking energy: -131.962 Base-Backbone interact. energy: -1.394 local terms energy: -137.665450 where: bonds (distance) C4'-P energy: -24.441 bonds (distance) P-C4' energy: -30.603 flat angles C4'-P-C4' energy: -26.088 flat angles P-C4'-P energy: -14.928 tors. eta vs tors. theta energy: -41.605 Dist. restrs. and SS energy: 1.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -445.163272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.163272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.752086 (E_RNA) where: Base-Base interactions energy: -320.890 where: short stacking energy: -123.679 Base-Backbone interact. energy: -0.344 local terms energy: -126.518254 where: bonds (distance) C4'-P energy: -13.090 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -26.072 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -37.099 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: 10, replica: 9 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -367.098812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.098812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.429179 (E_RNA) where: Base-Base interactions energy: -262.222 where: short stacking energy: -97.210 Base-Backbone interact. energy: 2.543 local terms energy: -114.803255 where: bonds (distance) C4'-P energy: -24.167 bonds (distance) P-C4' energy: -28.869 flat angles C4'-P-C4' energy: -22.188 flat angles P-C4'-P energy: -12.149 tors. eta vs tors. theta energy: -27.430 Dist. restrs. and SS energy: 7.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -574.458210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.458210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.610410 (E_RNA) where: Base-Base interactions energy: -415.100 where: short stacking energy: -160.965 Base-Backbone interact. energy: -0.001 local terms energy: -159.508856 where: bonds (distance) C4'-P energy: -26.006 bonds (distance) P-C4' energy: -24.697 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -559.875902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.875902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.208286 (E_RNA) where: Base-Base interactions energy: -401.795 where: short stacking energy: -154.897 Base-Backbone interact. energy: -0.008 local terms energy: -158.855570 where: bonds (distance) C4'-P energy: -26.555 bonds (distance) P-C4' energy: -30.274 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -50.935 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.450 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -511.630085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.630085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.849139 (E_RNA) where: Base-Base interactions energy: -372.158 where: short stacking energy: -135.689 Base-Backbone interact. energy: 1.107 local terms energy: -140.798747 where: bonds (distance) C4'-P energy: -29.088 bonds (distance) P-C4' energy: -18.248 flat angles C4'-P-C4' energy: -35.025 flat angles P-C4'-P energy: -17.029 tors. eta vs tors. theta energy: -41.408 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: 5 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -505.628137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.628137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.282638 (E_RNA) where: Base-Base interactions energy: -376.553 where: short stacking energy: -134.641 Base-Backbone interact. energy: -0.258 local terms energy: -129.471482 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -23.135 flat angles C4'-P-C4' energy: -26.565 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -37.700 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: 2 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -500.255832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.255832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.936471 (E_RNA) where: Base-Base interactions energy: -362.952 where: short stacking energy: -132.315 Base-Backbone interact. energy: -0.692 local terms energy: -137.292286 where: bonds (distance) C4'-P energy: -16.358 bonds (distance) P-C4' energy: -31.944 flat angles C4'-P-C4' energy: -29.957 flat angles P-C4'-P energy: -16.004 tors. eta vs tors. theta energy: -43.029 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: 6, replica: 7 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -494.128108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.128108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.475350 (E_RNA) where: Base-Base interactions energy: -356.017 where: short stacking energy: -124.171 Base-Backbone interact. energy: 1.344 local terms energy: -139.802301 where: bonds (distance) C4'-P energy: -22.147 bonds (distance) P-C4' energy: -31.599 flat angles C4'-P-C4' energy: -29.292 flat angles P-C4'-P energy: -17.326 tors. eta vs tors. theta energy: -39.437 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: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -493.553610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.553610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.080766 (E_RNA) where: Base-Base interactions energy: -349.796 where: short stacking energy: -127.690 Base-Backbone interact. energy: 1.467 local terms energy: -147.046503 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -29.583 flat angles C4'-P-C4' energy: -33.916 flat angles P-C4'-P energy: -13.782 tors. eta vs tors. theta energy: -39.556 Dist. restrs. and SS energy: 1.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.295 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -467.985520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.985520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.566636 (E_RNA) where: Base-Base interactions energy: -339.482 where: short stacking energy: -128.018 Base-Backbone interact. energy: -0.524 local terms energy: -129.814509 where: bonds (distance) C4'-P energy: -25.078 bonds (distance) P-C4' energy: -27.289 flat angles C4'-P-C4' energy: -21.932 flat angles P-C4'-P energy: -15.166 tors. eta vs tors. theta energy: -40.348 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.254 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -366.722726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.722726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.202563 (E_RNA) where: Base-Base interactions energy: -276.761 where: short stacking energy: -98.726 Base-Backbone interact. energy: 1.621 local terms energy: -101.727125 where: bonds (distance) C4'-P energy: -21.929 bonds (distance) P-C4' energy: -23.727 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -10.724 tors. eta vs tors. theta energy: -26.592 Dist. restrs. and SS energy: 9.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.664 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -419.711682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.711682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.664882 (E_RNA) where: Base-Base interactions energy: -318.074 where: short stacking energy: -112.686 Base-Backbone interact. energy: 6.867 local terms energy: -109.458106 where: bonds (distance) C4'-P energy: -17.080 bonds (distance) P-C4' energy: -18.602 flat angles C4'-P-C4' energy: -24.525 flat angles P-C4'-P energy: -16.617 tors. eta vs tors. theta energy: -32.634 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: 1, replica: 1 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -565.873757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.873757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.182304 (E_RNA) where: Base-Base interactions energy: -412.715 where: short stacking energy: -159.856 Base-Backbone interact. energy: -0.002 local terms energy: -153.465476 where: bonds (distance) C4'-P energy: -17.517 bonds (distance) P-C4' energy: -29.898 flat angles C4'-P-C4' energy: -30.925 flat angles P-C4'-P energy: -25.055 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -558.548266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.548266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.696834 (E_RNA) where: Base-Base interactions energy: -402.959 where: short stacking energy: -153.485 Base-Backbone interact. energy: -0.009 local terms energy: -156.294580 where: bonds (distance) C4'-P energy: -24.140 bonds (distance) P-C4' energy: -31.710 flat angles C4'-P-C4' energy: -28.379 flat angles P-C4'-P energy: -22.318 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.566 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -517.032508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.032508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.661210 (E_RNA) where: Base-Base interactions energy: -371.235 where: short stacking energy: -134.691 Base-Backbone interact. energy: -0.042 local terms energy: -147.383753 where: bonds (distance) C4'-P energy: -30.023 bonds (distance) P-C4' energy: -26.467 flat angles C4'-P-C4' energy: -25.564 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -43.153 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -511.786312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.786312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.179058 (E_RNA) where: Base-Base interactions energy: -377.118 where: short stacking energy: -139.957 Base-Backbone interact. energy: -0.076 local terms energy: -134.984711 where: bonds (distance) C4'-P energy: -19.268 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -17.164 tors. eta vs tors. theta energy: -41.941 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: 195 Temperature: 1.100000 Total energy: -503.343797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.343797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.603807 (E_RNA) where: Base-Base interactions energy: -363.436 where: short stacking energy: -136.455 Base-Backbone interact. energy: -0.774 local terms energy: -140.394475 where: bonds (distance) C4'-P energy: -22.901 bonds (distance) P-C4' energy: -26.352 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -41.958 Dist. restrs. and SS energy: 1.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -499.302647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.302647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.930593 (E_RNA) where: Base-Base interactions energy: -354.286 where: short stacking energy: -131.098 Base-Backbone interact. energy: 0.151 local terms energy: -145.795607 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -30.523 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.939 tors. eta vs tors. theta energy: -37.612 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -487.771477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.771477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.272940 (E_RNA) where: Base-Base interactions energy: -355.903 where: short stacking energy: -130.495 Base-Backbone interact. energy: 0.530 local terms energy: -134.900081 where: bonds (distance) C4'-P energy: -20.675 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -28.799 flat angles P-C4'-P energy: -19.095 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -468.216188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.216188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.172863 (E_RNA) where: Base-Base interactions energy: -344.421 where: short stacking energy: -126.654 Base-Backbone interact. energy: -0.370 local terms energy: -126.381511 where: bonds (distance) C4'-P energy: -25.778 bonds (distance) P-C4' energy: -17.002 flat angles C4'-P-C4' energy: -24.933 flat angles P-C4'-P energy: -21.573 tors. eta vs tors. theta energy: -37.095 Dist. restrs. and SS energy: 2.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -354.205271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.205271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.046915 (E_RNA) where: Base-Base interactions energy: -263.376 where: short stacking energy: -92.196 Base-Backbone interact. energy: 0.894 local terms energy: -102.013866 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -18.216 flat angles C4'-P-C4' energy: -18.606 flat angles P-C4'-P energy: -13.116 tors. eta vs tors. theta energy: -27.493 Dist. restrs. and SS energy: 8.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -427.068209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.068209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.881123 (E_RNA) where: Base-Base interactions energy: -313.135 where: short stacking energy: -108.795 Base-Backbone interact. energy: -0.529 local terms energy: -120.217817 where: bonds (distance) C4'-P energy: -16.309 bonds (distance) P-C4' energy: -25.589 flat angles C4'-P-C4' energy: -24.844 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -33.883 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: 4 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -568.053638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.053638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.273730 (E_RNA) where: Base-Base interactions energy: -407.388 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.001 local terms energy: -161.292124 where: bonds (distance) C4'-P energy: -27.577 bonds (distance) P-C4' energy: -26.849 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.407 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -569.157310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.157310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.421812 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -157.963 Base-Backbone interact. energy: -0.001 local terms energy: -160.784625 where: bonds (distance) C4'-P energy: -28.251 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -29.078 flat angles P-C4'-P energy: -24.934 tors. eta vs tors. theta energy: -50.381 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.452 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -532.017741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.017741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.623114 (E_RNA) where: Base-Base interactions energy: -372.869 where: short stacking energy: -134.054 Base-Backbone interact. energy: 0.068 local terms energy: -159.822054 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -29.998 flat angles C4'-P-C4' energy: -36.266 flat angles P-C4'-P energy: -23.761 tors. eta vs tors. theta energy: -39.725 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -511.124602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.124602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.581304 (E_RNA) where: Base-Base interactions energy: -365.563 where: short stacking energy: -134.655 Base-Backbone interact. energy: 0.857 local terms energy: -146.875823 where: bonds (distance) C4'-P energy: -28.238 bonds (distance) P-C4' energy: -23.952 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -42.088 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: 196 Temperature: 1.100000 Total energy: -494.403284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.403284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.757610 (E_RNA) where: Base-Base interactions energy: -356.676 where: short stacking energy: -130.363 Base-Backbone interact. energy: 0.103 local terms energy: -139.185387 where: bonds (distance) C4'-P energy: -20.024 bonds (distance) P-C4' energy: -27.392 flat angles C4'-P-C4' energy: -30.853 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -40.693 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: 196 Temperature: 1.150000 Total energy: -507.572913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.572913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.244487 (E_RNA) where: Base-Base interactions energy: -363.890 where: short stacking energy: -135.589 Base-Backbone interact. energy: 0.808 local terms energy: -146.162486 where: bonds (distance) C4'-P energy: -21.295 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -26.464 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -38.603 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -478.687916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.687916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.013993 (E_RNA) where: Base-Base interactions energy: -351.219 where: short stacking energy: -131.397 Base-Backbone interact. energy: -1.092 local terms energy: -129.376965 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -23.341 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -37.264 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.674 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -497.725645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.725645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.349589 (E_RNA) where: Base-Base interactions energy: -368.553 where: short stacking energy: -133.237 Base-Backbone interact. energy: -0.638 local terms energy: -129.519646 where: bonds (distance) C4'-P energy: -13.643 bonds (distance) P-C4' energy: -26.792 flat angles C4'-P-C4' energy: -25.125 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -39.686 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.361 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -449.585767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.585767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.572455 (E_RNA) where: Base-Base interactions energy: -326.394 where: short stacking energy: -117.724 Base-Backbone interact. energy: 1.143 local terms energy: -128.321157 where: bonds (distance) C4'-P energy: -22.881 bonds (distance) P-C4' energy: -26.790 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -16.745 tors. eta vs tors. theta energy: -33.589 Dist. restrs. and SS energy: 3.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -338.831649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.831649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.914745 (E_RNA) where: Base-Base interactions energy: -244.706 where: short stacking energy: -86.025 Base-Backbone interact. energy: -1.081 local terms energy: -113.127741 where: bonds (distance) C4'-P energy: -26.640 bonds (distance) P-C4' energy: -18.842 flat angles C4'-P-C4' energy: -23.789 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -20.899 Dist. restrs. and SS energy: 20.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -567.197644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.197644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.837434 (E_RNA) where: Base-Base interactions energy: -403.650 where: short stacking energy: -159.020 Base-Backbone interact. energy: -0.001 local terms energy: -164.186266 where: bonds (distance) C4'-P energy: -24.712 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -33.494 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -50.745 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -570.197212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.197212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.400808 (E_RNA) where: Base-Base interactions energy: -418.225 where: short stacking energy: -162.049 Base-Backbone interact. energy: -0.043 local terms energy: -152.133386 where: bonds (distance) C4'-P energy: -21.069 bonds (distance) P-C4' energy: -30.958 flat angles C4'-P-C4' energy: -28.706 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -49.799 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -529.149588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.149588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.620629 (E_RNA) where: Base-Base interactions energy: -368.471 where: short stacking energy: -129.694 Base-Backbone interact. energy: -3.270 local terms energy: -157.879552 where: bonds (distance) C4'-P energy: -27.370 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -26.313 tors. eta vs tors. theta energy: -41.420 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: 4, replica: 6 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -530.041524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.041524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.897567 (E_RNA) where: Base-Base interactions energy: -374.860 where: short stacking energy: -133.771 Base-Backbone interact. energy: -1.335 local terms energy: -155.702596 where: bonds (distance) C4'-P energy: -31.603 bonds (distance) P-C4' energy: -30.210 flat angles C4'-P-C4' energy: -33.064 flat angles P-C4'-P energy: -17.502 tors. eta vs tors. theta energy: -43.324 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -490.760999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.760999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.283240 (E_RNA) where: Base-Base interactions energy: -361.862 where: short stacking energy: -128.236 Base-Backbone interact. energy: 4.188 local terms energy: -133.609807 where: bonds (distance) C4'-P energy: -18.729 bonds (distance) P-C4' energy: -25.541 flat angles C4'-P-C4' energy: -28.269 flat angles P-C4'-P energy: -24.269 tors. eta vs tors. theta energy: -36.802 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: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -487.109081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.109081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.431119 (E_RNA) where: Base-Base interactions energy: -355.771 where: short stacking energy: -126.032 Base-Backbone interact. energy: -0.195 local terms energy: -131.900032 where: bonds (distance) C4'-P energy: -21.781 bonds (distance) P-C4' energy: -27.844 flat angles C4'-P-C4' energy: -26.841 flat angles P-C4'-P energy: -16.651 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -485.996181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.996181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.575542 (E_RNA) where: Base-Base interactions energy: -364.332 where: short stacking energy: -128.532 Base-Backbone interact. energy: 1.955 local terms energy: -124.198719 where: bonds (distance) C4'-P energy: -12.745 bonds (distance) P-C4' energy: -28.102 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -19.906 tors. eta vs tors. theta energy: -38.105 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: 3 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -441.230202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.230202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.359243 (E_RNA) where: Base-Base interactions energy: -322.333 where: short stacking energy: -118.453 Base-Backbone interact. energy: -0.106 local terms energy: -122.920968 where: bonds (distance) C4'-P energy: -13.892 bonds (distance) P-C4' energy: -22.064 flat angles C4'-P-C4' energy: -27.938 flat angles P-C4'-P energy: -21.864 tors. eta vs tors. theta energy: -37.164 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -473.620036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.620036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.890156 (E_RNA) where: Base-Base interactions energy: -336.255 where: short stacking energy: -133.001 Base-Backbone interact. energy: -0.686 local terms energy: -142.949055 where: bonds (distance) C4'-P energy: -18.983 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -29.335 flat angles P-C4'-P energy: -25.997 tors. eta vs tors. theta energy: -39.350 Dist. restrs. and SS energy: 6.270 (S_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: 197 Temperature: 1.350000 Total energy: -317.462699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.462699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.204619 (E_RNA) where: Base-Base interactions energy: -231.061 where: short stacking energy: -79.297 Base-Backbone interact. energy: 0.004 local terms energy: -107.146816 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -25.704 flat angles C4'-P-C4' energy: -23.797 flat angles P-C4'-P energy: -9.632 tors. eta vs tors. theta energy: -21.295 Dist. restrs. and SS energy: 20.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -566.953975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.953975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.137347 (E_RNA) where: Base-Base interactions energy: -409.047 where: short stacking energy: -163.833 Base-Backbone interact. energy: -0.004 local terms energy: -158.448458 where: bonds (distance) C4'-P energy: -28.222 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -29.889 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -560.669944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.669944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.902527 (E_RNA) where: Base-Base interactions energy: -396.103 where: short stacking energy: -157.274 Base-Backbone interact. energy: -0.006 local terms energy: -164.794367 where: bonds (distance) C4'-P energy: -26.959 bonds (distance) P-C4' energy: -28.558 flat angles C4'-P-C4' energy: -33.131 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -50.035 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: 6 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -532.646292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.646292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.369120 (E_RNA) where: Base-Base interactions energy: -380.032 where: short stacking energy: -145.830 Base-Backbone interact. energy: 0.459 local terms energy: -153.795889 where: bonds (distance) C4'-P energy: -25.687 bonds (distance) P-C4' energy: -30.208 flat angles C4'-P-C4' energy: -31.729 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -41.044 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -498.788471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.788471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.354932 (E_RNA) where: Base-Base interactions energy: -356.412 where: short stacking energy: -131.391 Base-Backbone interact. energy: -1.187 local terms energy: -142.755550 where: bonds (distance) C4'-P energy: -26.591 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -20.792 tors. eta vs tors. theta energy: -36.842 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -496.328930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.328930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.207391 (E_RNA) where: Base-Base interactions energy: -366.248 where: short stacking energy: -134.727 Base-Backbone interact. energy: -0.066 local terms energy: -131.766672 where: bonds (distance) C4'-P energy: -20.580 bonds (distance) P-C4' energy: -19.849 flat angles C4'-P-C4' energy: -30.657 flat angles P-C4'-P energy: -21.380 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.873 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -503.202100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.202100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.679202 (E_RNA) where: Base-Base interactions energy: -367.929 where: short stacking energy: -129.204 Base-Backbone interact. energy: -0.530 local terms energy: -135.220277 where: bonds (distance) C4'-P energy: -26.160 bonds (distance) P-C4' energy: -29.198 flat angles C4'-P-C4' energy: -24.847 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -36.475 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: 7, replica: 3 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -448.698132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.698132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.901782 (E_RNA) where: Base-Base interactions energy: -324.074 where: short stacking energy: -115.532 Base-Backbone interact. energy: 0.202 local terms energy: -126.029967 where: bonds (distance) C4'-P energy: -22.320 bonds (distance) P-C4' energy: -18.786 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -36.527 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -461.737597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.737597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.498138 (E_RNA) where: Base-Base interactions energy: -343.366 where: short stacking energy: -123.566 Base-Backbone interact. energy: 0.666 local terms energy: -122.797798 where: bonds (distance) C4'-P energy: -24.022 bonds (distance) P-C4' energy: -19.088 flat angles C4'-P-C4' energy: -26.051 flat angles P-C4'-P energy: -19.971 tors. eta vs tors. theta energy: -33.665 Dist. restrs. and SS energy: 3.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -468.411415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.411415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.228059 (E_RNA) where: Base-Base interactions energy: -338.282 where: short stacking energy: -119.571 Base-Backbone interact. energy: -1.759 local terms energy: -133.224224 where: bonds (distance) C4'-P energy: -22.323 bonds (distance) P-C4' energy: -31.379 flat angles C4'-P-C4' energy: -29.252 flat angles P-C4'-P energy: -13.519 tors. eta vs tors. theta energy: -36.752 Dist. restrs. and SS energy: 4.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.036 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -322.886961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.886961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.126641 (E_RNA) where: Base-Base interactions energy: -246.269 where: short stacking energy: -85.605 Base-Backbone interact. energy: -0.581 local terms energy: -84.276851 where: bonds (distance) C4'-P energy: -17.604 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -15.325 flat angles P-C4'-P energy: -8.885 tors. eta vs tors. theta energy: -21.862 Dist. restrs. and SS energy: 8.240 (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: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -571.875442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.875442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.952584 (E_RNA) where: Base-Base interactions energy: -406.270 where: short stacking energy: -155.759 Base-Backbone interact. energy: -0.041 local terms energy: -165.640989 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -26.191 flat angles C4'-P-C4' energy: -33.163 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -52.479 Dist. restrs. and SS energy: 0.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -566.182717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.182717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.444427 (E_RNA) where: Base-Base interactions energy: -402.216 where: short stacking energy: -157.770 Base-Backbone interact. energy: -0.000 local terms energy: -164.671596 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -27.131 flat angles C4'-P-C4' energy: -32.974 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.444 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -534.327480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.327480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.215479 (E_RNA) where: Base-Base interactions energy: -383.410 where: short stacking energy: -136.918 Base-Backbone interact. energy: -0.661 local terms energy: -151.144087 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -27.365 flat angles C4'-P-C4' energy: -30.145 flat angles P-C4'-P energy: -22.120 tors. eta vs tors. theta energy: -41.471 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: 4, replica: 8 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -517.269486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.269486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.690002 (E_RNA) where: Base-Base interactions energy: -379.702 where: short stacking energy: -142.036 Base-Backbone interact. energy: -0.208 local terms energy: -137.779610 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -28.651 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -41.876 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: 5 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -484.427111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.427111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.793637 (E_RNA) where: Base-Base interactions energy: -347.215 where: short stacking energy: -126.880 Base-Backbone interact. energy: -0.983 local terms energy: -137.595730 where: bonds (distance) C4'-P energy: -30.417 bonds (distance) P-C4' energy: -22.788 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -18.712 tors. eta vs tors. theta energy: -38.376 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: 6, replica: 7 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -489.695205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.695205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.005012 (E_RNA) where: Base-Base interactions energy: -360.859 where: short stacking energy: -131.733 Base-Backbone interact. energy: -1.761 local terms energy: -131.384805 where: bonds (distance) C4'-P energy: -20.447 bonds (distance) P-C4' energy: -27.265 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -18.395 tors. eta vs tors. theta energy: -37.647 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -455.321627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.321627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.761075 (E_RNA) where: Base-Base interactions energy: -337.632 where: short stacking energy: -119.948 Base-Backbone interact. energy: 0.847 local terms energy: -122.975393 where: bonds (distance) C4'-P energy: -22.071 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -26.134 flat angles P-C4'-P energy: -18.364 tors. eta vs tors. theta energy: -34.069 Dist. restrs. and SS energy: 4.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -463.614274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.614274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.270359 (E_RNA) where: Base-Base interactions energy: -339.850 where: short stacking energy: -118.003 Base-Backbone interact. energy: -0.476 local terms energy: -125.944227 where: bonds (distance) C4'-P energy: -23.037 bonds (distance) P-C4' energy: -21.347 flat angles C4'-P-C4' energy: -26.592 flat angles P-C4'-P energy: -15.972 tors. eta vs tors. theta energy: -38.997 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: 9, replica: 2 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -449.640114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.640114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.395458 (E_RNA) where: Base-Base interactions energy: -322.225 where: short stacking energy: -111.820 Base-Backbone interact. energy: 0.885 local terms energy: -132.055242 where: bonds (distance) C4'-P energy: -30.965 bonds (distance) P-C4' energy: -18.308 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -21.886 tors. eta vs tors. theta energy: -34.702 Dist. restrs. and SS energy: 3.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -312.564693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.564693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.542298 (E_RNA) where: Base-Base interactions energy: -210.303 where: short stacking energy: -71.021 Base-Backbone interact. energy: -0.621 local terms energy: -110.618469 where: bonds (distance) C4'-P energy: -21.552 bonds (distance) P-C4' energy: -26.663 flat angles C4'-P-C4' energy: -22.901 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -22.272 Dist. restrs. and SS energy: 8.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -567.904531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.904531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.300425 (E_RNA) where: Base-Base interactions energy: -399.534 where: short stacking energy: -155.481 Base-Backbone interact. energy: -0.123 local terms energy: -168.643822 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -31.452 flat angles C4'-P-C4' energy: -35.214 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -50.246 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: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -564.176192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.176192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.145517 (E_RNA) where: Base-Base interactions energy: -396.883 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.122 local terms energy: -168.140303 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.949 flat angles C4'-P-C4' energy: -32.996 flat angles P-C4'-P energy: -28.456 tors. eta vs tors. theta energy: -51.199 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: 3, replica: 8 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -515.848358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.848358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.878835 (E_RNA) where: Base-Base interactions energy: -373.281 where: short stacking energy: -137.301 Base-Backbone interact. energy: 1.133 local terms energy: -144.730810 where: bonds (distance) C4'-P energy: -26.318 bonds (distance) P-C4' energy: -29.751 flat angles C4'-P-C4' energy: -30.776 flat angles P-C4'-P energy: -17.376 tors. eta vs tors. theta energy: -40.510 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -526.556769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.556769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.505533 (E_RNA) where: Base-Base interactions energy: -386.616 where: short stacking energy: -145.681 Base-Backbone interact. energy: -0.763 local terms energy: -140.127174 where: bonds (distance) C4'-P energy: -25.857 bonds (distance) P-C4' energy: -20.262 flat angles C4'-P-C4' energy: -28.151 flat angles P-C4'-P energy: -24.283 tors. eta vs tors. theta energy: -41.573 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: 5, replica: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -486.928455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.928455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.396020 (E_RNA) where: Base-Base interactions energy: -358.544 where: short stacking energy: -124.415 Base-Backbone interact. energy: 1.325 local terms energy: -131.176310 where: bonds (distance) C4'-P energy: -27.896 bonds (distance) P-C4' energy: -19.055 flat angles C4'-P-C4' energy: -28.428 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -38.950 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -497.056747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.056747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.320849 (E_RNA) where: Base-Base interactions energy: -362.830 where: short stacking energy: -137.692 Base-Backbone interact. energy: -0.162 local terms energy: -135.328812 where: bonds (distance) C4'-P energy: -18.549 bonds (distance) P-C4' energy: -20.777 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -41.584 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -489.427077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.427077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.920474 (E_RNA) where: Base-Base interactions energy: -358.796 where: short stacking energy: -128.274 Base-Backbone interact. energy: -0.902 local terms energy: -134.221925 where: bonds (distance) C4'-P energy: -16.964 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -24.054 tors. eta vs tors. theta energy: -35.841 Dist. restrs. and SS energy: 4.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -469.141663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.141663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.044019 (E_RNA) where: Base-Base interactions energy: -337.240 where: short stacking energy: -116.212 Base-Backbone interact. energy: -0.495 local terms energy: -132.309024 where: bonds (distance) C4'-P energy: -17.067 bonds (distance) P-C4' energy: -28.987 flat angles C4'-P-C4' energy: -27.259 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -36.377 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: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -446.892104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.892104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.303539 (E_RNA) where: Base-Base interactions energy: -330.167 where: short stacking energy: -125.931 Base-Backbone interact. energy: 0.018 local terms energy: -123.154115 where: bonds (distance) C4'-P energy: -17.777 bonds (distance) P-C4' energy: -21.554 flat angles C4'-P-C4' energy: -29.156 flat angles P-C4'-P energy: -16.992 tors. eta vs tors. theta energy: -37.675 Dist. restrs. and SS energy: 6.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -326.796401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.796401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.388854 (E_RNA) where: Base-Base interactions energy: -229.331 where: short stacking energy: -88.651 Base-Backbone interact. energy: -0.282 local terms energy: -104.775475 where: bonds (distance) C4'-P energy: -21.536 bonds (distance) P-C4' energy: -16.508 flat angles C4'-P-C4' energy: -15.806 flat angles P-C4'-P energy: -17.931 tors. eta vs tors. theta energy: -32.995 Dist. restrs. and SS energy: 7.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -563.910838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.910838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.346825 (E_RNA) where: Base-Base interactions energy: -397.708 where: short stacking energy: -153.785 Base-Backbone interact. energy: -0.004 local terms energy: -166.635124 where: bonds (distance) C4'-P energy: -31.501 bonds (distance) P-C4' energy: -29.303 flat angles C4'-P-C4' energy: -32.328 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -50.699 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: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -528.838428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.838428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.367526 (E_RNA) where: Base-Base interactions energy: -379.562 where: short stacking energy: -142.971 Base-Backbone interact. energy: -0.972 local terms energy: -148.833477 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -28.651 flat angles C4'-P-C4' energy: -31.123 flat angles P-C4'-P energy: -21.552 tors. eta vs tors. theta energy: -40.583 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -563.346179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.346179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.952612 (E_RNA) where: Base-Base interactions energy: -405.883 where: short stacking energy: -156.503 Base-Backbone interact. energy: -0.000 local terms energy: -158.069745 where: bonds (distance) C4'-P energy: -28.873 bonds (distance) P-C4' energy: -21.130 flat angles C4'-P-C4' energy: -32.796 flat angles P-C4'-P energy: -25.622 tors. eta vs tors. theta energy: -49.649 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: 4, replica: 6 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -525.637392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.637392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.795321 (E_RNA) where: Base-Base interactions energy: -388.235 where: short stacking energy: -140.125 Base-Backbone interact. energy: 1.842 local terms energy: -139.402502 where: bonds (distance) C4'-P energy: -30.076 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -21.111 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: -42.259 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -505.993410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.993410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.207524 (E_RNA) where: Base-Base interactions energy: -372.178 where: short stacking energy: -136.681 Base-Backbone interact. energy: -0.366 local terms energy: -136.663455 where: bonds (distance) C4'-P energy: -24.866 bonds (distance) P-C4' energy: -23.577 flat angles C4'-P-C4' energy: -30.069 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -36.866 Dist. restrs. and SS energy: 3.214 (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: 5 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -473.267670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.267670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.007833 (E_RNA) where: Base-Base interactions energy: -353.079 where: short stacking energy: -127.678 Base-Backbone interact. energy: -1.572 local terms energy: -125.357006 where: bonds (distance) C4'-P energy: -16.110 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -29.596 flat angles P-C4'-P energy: -15.323 tors. eta vs tors. theta energy: -39.422 Dist. restrs. and SS energy: 6.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -491.604318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.604318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.042748 (E_RNA) where: Base-Base interactions energy: -351.168 where: short stacking energy: -127.203 Base-Backbone interact. energy: -0.255 local terms energy: -142.620446 where: bonds (distance) C4'-P energy: -26.424 bonds (distance) P-C4' energy: -21.311 flat angles C4'-P-C4' energy: -34.849 flat angles P-C4'-P energy: -18.141 tors. eta vs tors. theta energy: -41.895 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -469.770022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.770022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.641190 (E_RNA) where: Base-Base interactions energy: -336.312 where: short stacking energy: -120.269 Base-Backbone interact. energy: -1.101 local terms energy: -135.227235 where: bonds (distance) C4'-P energy: -17.473 bonds (distance) P-C4' energy: -24.951 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -20.315 tors. eta vs tors. theta energy: -39.305 Dist. restrs. and SS energy: 2.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -447.961936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.961936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.300968 (E_RNA) where: Base-Base interactions energy: -333.747 where: short stacking energy: -120.823 Base-Backbone interact. energy: -0.288 local terms energy: -115.265375 where: bonds (distance) C4'-P energy: -18.132 bonds (distance) P-C4' energy: -11.111 flat angles C4'-P-C4' energy: -28.912 flat angles P-C4'-P energy: -19.694 tors. eta vs tors. theta energy: -37.417 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -317.398152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.398152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.705490 (E_RNA) where: Base-Base interactions energy: -218.969 where: short stacking energy: -82.663 Base-Backbone interact. energy: -0.658 local terms energy: -109.078570 where: bonds (distance) C4'-P energy: -22.284 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -25.163 flat angles P-C4'-P energy: -12.025 tors. eta vs tors. theta energy: -26.038 Dist. restrs. and SS energy: 11.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -568.625954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.235788 (E_RNA) where: Base-Base interactions energy: -395.876 where: short stacking energy: -151.742 Base-Backbone interact. energy: -0.001 local terms energy: -173.358978 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -31.236 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -51.408 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: 8 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -528.141009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.141009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.328317 (E_RNA) where: Base-Base interactions energy: -375.459 where: short stacking energy: -133.749 Base-Backbone interact. energy: -0.574 local terms energy: -154.295027 where: bonds (distance) C4'-P energy: -27.392 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.023 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -43.715 Dist. restrs. and SS energy: 2.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -530.857592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.857592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.409968 (E_RNA) where: Base-Base interactions energy: -389.352 where: short stacking energy: -145.314 Base-Backbone interact. energy: -0.058 local terms energy: -142.000490 where: bonds (distance) C4'-P energy: -23.958 bonds (distance) P-C4' energy: -23.599 flat angles C4'-P-C4' energy: -32.349 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -43.157 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -565.931808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.931808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.278125 (E_RNA) where: Base-Base interactions energy: -395.342 where: short stacking energy: -155.345 Base-Backbone interact. energy: -0.280 local terms energy: -170.656589 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -32.475 flat angles P-C4'-P energy: -28.265 tors. eta vs tors. theta energy: -50.351 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -510.242103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.242103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.875614 (E_RNA) where: Base-Base interactions energy: -374.599 where: short stacking energy: -130.568 Base-Backbone interact. energy: 1.586 local terms energy: -139.862568 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.519 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -21.732 tors. eta vs tors. theta energy: -42.348 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: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -492.270863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.270863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.186884 (E_RNA) where: Base-Base interactions energy: -358.066 where: short stacking energy: -133.316 Base-Backbone interact. energy: -1.247 local terms energy: -135.873820 where: bonds (distance) C4'-P energy: -28.570 bonds (distance) P-C4' energy: -19.654 flat angles C4'-P-C4' energy: -26.557 flat angles P-C4'-P energy: -21.340 tors. eta vs tors. theta energy: -39.753 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: 7, replica: 3 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -456.861948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.861948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.496449 (E_RNA) where: Base-Base interactions energy: -339.295 where: short stacking energy: -115.201 Base-Backbone interact. energy: 1.574 local terms energy: -121.719292 where: bonds (distance) C4'-P energy: -23.602 bonds (distance) P-C4' energy: -23.778 flat angles C4'-P-C4' energy: -22.204 flat angles P-C4'-P energy: -15.889 tors. eta vs tors. theta energy: -36.246 Dist. restrs. and SS energy: 1.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.943 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -474.365124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.365124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.342243 (E_RNA) where: Base-Base interactions energy: -352.056 where: short stacking energy: -127.692 Base-Backbone interact. energy: -0.086 local terms energy: -123.200104 where: bonds (distance) C4'-P energy: -18.225 bonds (distance) P-C4' energy: -32.235 flat angles C4'-P-C4' energy: -23.110 flat angles P-C4'-P energy: -13.958 tors. eta vs tors. theta energy: -35.672 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -460.102069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.102069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.686782 (E_RNA) where: Base-Base interactions energy: -329.251 where: short stacking energy: -115.900 Base-Backbone interact. energy: -0.422 local terms energy: -138.014325 where: bonds (distance) C4'-P energy: -28.124 bonds (distance) P-C4' energy: -27.159 flat angles C4'-P-C4' energy: -25.310 flat angles P-C4'-P energy: -19.727 tors. eta vs tors. theta energy: -37.695 Dist. restrs. and SS energy: 7.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -399.761475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.761475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.422851 (E_RNA) where: Base-Base interactions energy: -292.569 where: short stacking energy: -97.615 Base-Backbone interact. energy: -1.576 local terms energy: -110.483151 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -26.411 flat angles C4'-P-C4' energy: -14.797 flat angles P-C4'-P energy: -18.926 tors. eta vs tors. theta energy: -28.131 Dist. restrs. and SS energy: 4.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.205 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -573.630985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.630985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.842576 (E_RNA) where: Base-Base interactions energy: -408.025 where: short stacking energy: -155.517 Base-Backbone interact. energy: 0.267 local terms energy: -166.085286 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -30.611 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -22.783 tors. eta vs tors. theta energy: -51.465 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: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -539.410327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.410327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.533473 (E_RNA) where: Base-Base interactions energy: -406.572 where: short stacking energy: -157.713 Base-Backbone interact. energy: -0.434 local terms energy: -132.528087 where: bonds (distance) C4'-P energy: -16.908 bonds (distance) P-C4' energy: -26.328 flat angles C4'-P-C4' energy: -25.483 flat angles P-C4'-P energy: -20.391 tors. eta vs tors. theta energy: -43.419 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -525.453348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.453348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.940736 (E_RNA) where: Base-Base interactions energy: -378.928 where: short stacking energy: -131.536 Base-Backbone interact. energy: 1.308 local terms energy: -148.320739 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -30.106 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -39.789 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -546.060412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.060412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.971198 (E_RNA) where: Base-Base interactions energy: -392.957 where: short stacking energy: -152.660 Base-Backbone interact. energy: -0.001 local terms energy: -154.013123 where: bonds (distance) C4'-P energy: -25.821 bonds (distance) P-C4' energy: -24.118 flat angles C4'-P-C4' energy: -30.117 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -50.551 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: 5, replica: 5 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -498.290277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.290277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.608271 (E_RNA) where: Base-Base interactions energy: -365.748 where: short stacking energy: -129.102 Base-Backbone interact. energy: 0.087 local terms energy: -135.946944 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -21.841 flat angles C4'-P-C4' energy: -29.120 flat angles P-C4'-P energy: -19.802 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -485.132165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.132165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.590268 (E_RNA) where: Base-Base interactions energy: -359.213 where: short stacking energy: -131.559 Base-Backbone interact. energy: -0.283 local terms energy: -128.094153 where: bonds (distance) C4'-P energy: -23.961 bonds (distance) P-C4' energy: -17.413 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -20.086 tors. eta vs tors. theta energy: -40.736 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: 7, replica: 3 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -489.866968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.866968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.570576 (E_RNA) where: Base-Base interactions energy: -345.648 where: short stacking energy: -129.961 Base-Backbone interact. energy: -0.074 local terms energy: -144.848303 where: bonds (distance) C4'-P energy: -25.316 bonds (distance) P-C4' energy: -27.097 flat angles C4'-P-C4' energy: -29.511 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: -40.743 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: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -475.051692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.051692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.243698 (E_RNA) where: Base-Base interactions energy: -343.543 where: short stacking energy: -122.875 Base-Backbone interact. energy: 2.459 local terms energy: -135.642726 where: bonds (distance) C4'-P energy: -24.555 bonds (distance) P-C4' energy: -17.859 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -25.378 tors. eta vs tors. theta energy: -38.286 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.483 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -431.345811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.345811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.230654 (E_RNA) where: Base-Base interactions energy: -331.187 where: short stacking energy: -121.581 Base-Backbone interact. energy: -1.125 local terms energy: -101.918937 where: bonds (distance) C4'-P energy: -17.139 bonds (distance) P-C4' energy: -20.543 flat angles C4'-P-C4' energy: -17.121 flat angles P-C4'-P energy: -9.629 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 2.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -384.202628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.202628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.103546 (E_RNA) where: Base-Base interactions energy: -279.460 where: short stacking energy: -99.758 Base-Backbone interact. energy: 0.462 local terms energy: -110.120405 where: bonds (distance) C4'-P energy: -25.870 bonds (distance) P-C4' energy: -21.315 flat angles C4'-P-C4' energy: -20.901 flat angles P-C4'-P energy: -13.168 tors. eta vs tors. theta energy: -28.867 Dist. restrs. and SS energy: 4.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -573.132341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.361466 (E_RNA) where: Base-Base interactions energy: -410.653 where: short stacking energy: -160.250 Base-Backbone interact. energy: -0.043 local terms energy: -163.354781 where: bonds (distance) C4'-P energy: -25.642 bonds (distance) P-C4' energy: -32.794 flat angles C4'-P-C4' energy: -33.372 flat angles P-C4'-P energy: -21.950 tors. eta vs tors. theta energy: -49.596 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.690 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -535.933848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.933848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.506592 (E_RNA) where: Base-Base interactions energy: -387.537 where: short stacking energy: -149.616 Base-Backbone interact. energy: -0.094 local terms energy: -148.875680 where: bonds (distance) C4'-P energy: -21.480 bonds (distance) P-C4' energy: -26.332 flat angles C4'-P-C4' energy: -34.930 flat angles P-C4'-P energy: -20.615 tors. eta vs tors. theta energy: -45.519 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -564.576294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.576294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.876730 (E_RNA) where: Base-Base interactions energy: -415.577 where: short stacking energy: -160.472 Base-Backbone interact. energy: -0.000 local terms energy: -149.298953 where: bonds (distance) C4'-P energy: -18.918 bonds (distance) P-C4' energy: -23.052 flat angles C4'-P-C4' energy: -31.956 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -51.113 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: 204 Temperature: 1.050000 Total energy: -516.480929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.480929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.974642 (E_RNA) where: Base-Base interactions energy: -369.289 where: short stacking energy: -127.768 Base-Backbone interact. energy: -0.526 local terms energy: -147.159163 where: bonds (distance) C4'-P energy: -26.157 bonds (distance) P-C4' energy: -26.243 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -24.411 tors. eta vs tors. theta energy: -40.857 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: 5, replica: 5 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -519.265863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.265863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.659803 (E_RNA) where: Base-Base interactions energy: -372.964 where: short stacking energy: -132.355 Base-Backbone interact. energy: -2.438 local terms energy: -144.258010 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -31.389 flat angles P-C4'-P energy: -21.346 tors. eta vs tors. theta energy: -38.776 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -494.059830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.059830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.718434 (E_RNA) where: Base-Base interactions energy: -351.795 where: short stacking energy: -132.927 Base-Backbone interact. energy: 0.099 local terms energy: -147.023096 where: bonds (distance) C4'-P energy: -27.671 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -29.214 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -38.768 Dist. restrs. and SS energy: 4.659 (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: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -485.062086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.062086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.019114 (E_RNA) where: Base-Base interactions energy: -347.722 where: short stacking energy: -128.175 Base-Backbone interact. energy: 0.230 local terms energy: -143.643159 where: bonds (distance) C4'-P energy: -23.040 bonds (distance) P-C4' energy: -29.484 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -21.230 tors. eta vs tors. theta energy: -39.203 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.116 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -465.441039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.441039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.909390 (E_RNA) where: Base-Base interactions energy: -339.499 where: short stacking energy: -122.808 Base-Backbone interact. energy: 6.956 local terms energy: -134.365727 where: bonds (distance) C4'-P energy: -24.643 bonds (distance) P-C4' energy: -22.688 flat angles C4'-P-C4' energy: -26.548 flat angles P-C4'-P energy: -22.269 tors. eta vs tors. theta energy: -38.217 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -448.422733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.422733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.939461 (E_RNA) where: Base-Base interactions energy: -334.006 where: short stacking energy: -119.115 Base-Backbone interact. energy: 2.066 local terms energy: -120.999617 where: bonds (distance) C4'-P energy: -11.147 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -27.871 flat angles P-C4'-P energy: -13.631 tors. eta vs tors. theta energy: -35.147 Dist. restrs. and SS energy: 4.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -403.208210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.208210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.503110 (E_RNA) where: Base-Base interactions energy: -289.366 where: short stacking energy: -101.276 Base-Backbone interact. energy: 0.252 local terms energy: -116.388833 where: bonds (distance) C4'-P energy: -19.162 bonds (distance) P-C4' energy: -23.429 flat angles C4'-P-C4' energy: -30.904 flat angles P-C4'-P energy: -15.839 tors. eta vs tors. theta energy: -27.055 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -561.443490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.443490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.030573 (E_RNA) where: Base-Base interactions energy: -397.170 where: short stacking energy: -153.212 Base-Backbone interact. energy: -0.005 local terms energy: -164.856112 where: bonds (distance) C4'-P energy: -28.427 bonds (distance) P-C4' energy: -26.100 flat angles C4'-P-C4' energy: -30.823 flat angles P-C4'-P energy: -28.323 tors. eta vs tors. theta energy: -51.183 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: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -566.530458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.530458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.748455 (E_RNA) where: Base-Base interactions energy: -401.107 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.001 local terms energy: -165.640382 where: bonds (distance) C4'-P energy: -34.502 bonds (distance) P-C4' energy: -23.817 flat angles C4'-P-C4' energy: -33.468 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -523.769176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.769176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.765892 (E_RNA) where: Base-Base interactions energy: -388.322 where: short stacking energy: -149.689 Base-Backbone interact. energy: -0.071 local terms energy: -136.373291 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -22.868 flat angles C4'-P-C4' energy: -30.532 flat angles P-C4'-P energy: -19.582 tors. eta vs tors. theta energy: -40.523 Dist. restrs. and SS energy: 0.997 (S_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: 205 Temperature: 1.050000 Total energy: -510.836302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.836302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.438372 (E_RNA) where: Base-Base interactions energy: -365.146 where: short stacking energy: -129.021 Base-Backbone interact. energy: -0.102 local terms energy: -146.190361 where: bonds (distance) C4'-P energy: -28.914 bonds (distance) P-C4' energy: -29.319 flat angles C4'-P-C4' energy: -29.959 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -38.195 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -499.725585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.725585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.854631 (E_RNA) where: Base-Base interactions energy: -356.279 where: short stacking energy: -132.286 Base-Backbone interact. energy: -1.711 local terms energy: -143.864780 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.815 flat angles C4'-P-C4' energy: -27.119 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -40.974 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -475.847953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.847953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.003918 (E_RNA) where: Base-Base interactions energy: -344.299 where: short stacking energy: -127.598 Base-Backbone interact. energy: -0.107 local terms energy: -134.596938 where: bonds (distance) C4'-P energy: -22.440 bonds (distance) P-C4' energy: -20.118 flat angles C4'-P-C4' energy: -32.029 flat angles P-C4'-P energy: -21.915 tors. eta vs tors. theta energy: -38.096 Dist. restrs. and SS energy: 3.156 (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: 7 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -483.523974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.523974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.215822 (E_RNA) where: Base-Base interactions energy: -346.114 where: short stacking energy: -128.973 Base-Backbone interact. energy: -1.163 local terms energy: -141.938954 where: bonds (distance) C4'-P energy: -24.433 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -29.992 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -34.974 Dist. restrs. and SS energy: 5.692 (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: 2 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -463.214460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.214460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.481774 (E_RNA) where: Base-Base interactions energy: -331.919 where: short stacking energy: -117.816 Base-Backbone interact. energy: -0.403 local terms energy: -133.159529 where: bonds (distance) C4'-P energy: -26.671 bonds (distance) P-C4' energy: -30.245 flat angles C4'-P-C4' energy: -22.918 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -35.090 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: 9, replica: 3 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -457.431731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.431731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.262844 (E_RNA) where: Base-Base interactions energy: -329.965 where: short stacking energy: -122.331 Base-Backbone interact. energy: -0.213 local terms energy: -129.085605 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -19.659 flat angles C4'-P-C4' energy: -26.888 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -41.957 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: 10, replica: 9 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -428.140861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.140861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.123158 (E_RNA) where: Base-Base interactions energy: -312.103 where: short stacking energy: -112.910 Base-Backbone interact. energy: -0.259 local terms energy: -122.066397 where: bonds (distance) C4'-P energy: -22.711 bonds (distance) P-C4' energy: -22.849 flat angles C4'-P-C4' energy: -27.660 flat angles P-C4'-P energy: -15.688 tors. eta vs tors. theta energy: -33.158 Dist. restrs. and SS energy: 5.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.306 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -564.888646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.888646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.102748 (E_RNA) where: Base-Base interactions energy: -403.763 where: short stacking energy: -160.644 Base-Backbone interact. energy: -0.001 local terms energy: -161.338827 where: bonds (distance) C4'-P energy: -23.230 bonds (distance) P-C4' energy: -25.949 flat angles C4'-P-C4' energy: -33.729 flat angles P-C4'-P energy: -27.711 tors. eta vs tors. theta energy: -50.720 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: 206 Temperature: 0.950000 Total energy: -566.346241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.346241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.784328 (E_RNA) where: Base-Base interactions energy: -406.752 where: short stacking energy: -156.647 Base-Backbone interact. energy: -0.002 local terms energy: -160.403425 where: bonds (distance) C4'-P energy: -28.619 bonds (distance) P-C4' energy: -26.072 flat angles C4'-P-C4' energy: -29.916 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -52.478 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.373 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -525.310114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.310114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.167515 (E_RNA) where: Base-Base interactions energy: -390.278 where: short stacking energy: -148.130 Base-Backbone interact. energy: 0.009 local terms energy: -135.898642 where: bonds (distance) C4'-P energy: -22.450 bonds (distance) P-C4' energy: -26.575 flat angles C4'-P-C4' energy: -28.626 flat angles P-C4'-P energy: -19.222 tors. eta vs tors. theta energy: -39.025 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -488.891191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.891191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.542964 (E_RNA) where: Base-Base interactions energy: -361.617 where: short stacking energy: -127.036 Base-Backbone interact. energy: 2.942 local terms energy: -133.867978 where: bonds (distance) C4'-P energy: -26.027 bonds (distance) P-C4' energy: -27.239 flat angles C4'-P-C4' energy: -25.444 flat angles P-C4'-P energy: -17.143 tors. eta vs tors. theta energy: -38.015 Dist. restrs. and SS energy: 3.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -494.611320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.611320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.464870 (E_RNA) where: Base-Base interactions energy: -369.756 where: short stacking energy: -137.494 Base-Backbone interact. energy: 2.947 local terms energy: -128.655718 where: bonds (distance) C4'-P energy: -19.210 bonds (distance) P-C4' energy: -27.250 flat angles C4'-P-C4' energy: -25.642 flat angles P-C4'-P energy: -19.860 tors. eta vs tors. theta energy: -36.693 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: 206 Temperature: 1.150000 Total energy: -495.175245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.175245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.307747 (E_RNA) where: Base-Base interactions energy: -359.537 where: short stacking energy: -137.422 Base-Backbone interact. energy: -0.009 local terms energy: -139.761168 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -25.548 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -20.122 tors. eta vs tors. theta energy: -37.491 Dist. restrs. and SS energy: 4.133 (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: 7 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -500.945192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.945192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.905613 (E_RNA) where: Base-Base interactions energy: -365.855 where: short stacking energy: -131.591 Base-Backbone interact. energy: 2.389 local terms energy: -143.439324 where: bonds (distance) C4'-P energy: -29.563 bonds (distance) P-C4' energy: -22.964 flat angles C4'-P-C4' energy: -30.443 flat angles P-C4'-P energy: -22.158 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 5.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -463.215568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.215568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.136186 (E_RNA) where: Base-Base interactions energy: -346.642 where: short stacking energy: -126.915 Base-Backbone interact. energy: -0.233 local terms energy: -118.261016 where: bonds (distance) C4'-P energy: -22.695 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -23.951 flat angles P-C4'-P energy: -12.927 tors. eta vs tors. theta energy: -34.336 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -455.315273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.315273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.554634 (E_RNA) where: Base-Base interactions energy: -333.967 where: short stacking energy: -116.059 Base-Backbone interact. energy: 0.700 local terms energy: -123.287653 where: bonds (distance) C4'-P energy: -26.737 bonds (distance) P-C4' energy: -17.153 flat angles C4'-P-C4' energy: -26.482 flat angles P-C4'-P energy: -13.775 tors. eta vs tors. theta energy: -39.141 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: 3 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -450.288930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.288930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.933439 (E_RNA) where: Base-Base interactions energy: -327.449 where: short stacking energy: -125.624 Base-Backbone interact. energy: -0.154 local terms energy: -128.330606 where: bonds (distance) C4'-P energy: -14.396 bonds (distance) P-C4' energy: -29.144 flat angles C4'-P-C4' energy: -26.848 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -37.231 Dist. restrs. and SS energy: 5.645 (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: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -565.694439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.694439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.786627 (E_RNA) where: Base-Base interactions energy: -405.423 where: short stacking energy: -151.902 Base-Backbone interact. energy: -0.003 local terms energy: -160.360857 where: bonds (distance) C4'-P energy: -28.621 bonds (distance) P-C4' energy: -28.306 flat angles C4'-P-C4' energy: -33.098 flat angles P-C4'-P energy: -22.031 tors. eta vs tors. theta energy: -48.304 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -571.811045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.811045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.218692 (E_RNA) where: Base-Base interactions energy: -406.958 where: short stacking energy: -159.349 Base-Backbone interact. energy: -0.003 local terms energy: -165.717304 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.310 flat angles C4'-P-C4' energy: -35.846 flat angles P-C4'-P energy: -24.793 tors. eta vs tors. theta energy: -51.316 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.459 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -538.411834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.411834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.521957 (E_RNA) where: Base-Base interactions energy: -385.807 where: short stacking energy: -148.845 Base-Backbone interact. energy: 0.295 local terms energy: -153.009747 where: bonds (distance) C4'-P energy: -20.513 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -43.201 Dist. restrs. and SS energy: 0.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -508.576016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.576016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.729267 (E_RNA) where: Base-Base interactions energy: -372.324 where: short stacking energy: -133.400 Base-Backbone interact. energy: -0.679 local terms energy: -135.725560 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -30.932 flat angles C4'-P-C4' energy: -30.266 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -38.021 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: 207 Temperature: 1.100000 Total energy: -503.901182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.901182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.024233 (E_RNA) where: Base-Base interactions energy: -368.839 where: short stacking energy: -129.558 Base-Backbone interact. energy: 0.293 local terms energy: -140.477328 where: bonds (distance) C4'-P energy: -24.781 bonds (distance) P-C4' energy: -19.089 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -25.813 tors. eta vs tors. theta energy: -39.853 Dist. restrs. and SS energy: 5.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -490.454408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.454408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.862149 (E_RNA) where: Base-Base interactions energy: -360.298 where: short stacking energy: -131.335 Base-Backbone interact. energy: -0.104 local terms energy: -130.612618 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -26.576 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -14.408 tors. eta vs tors. theta energy: -39.244 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.152 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -489.920073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.920073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.144648 (E_RNA) where: Base-Base interactions energy: -359.033 where: short stacking energy: -133.974 Base-Backbone interact. energy: -1.312 local terms energy: -134.306792 where: bonds (distance) C4'-P energy: -22.806 bonds (distance) P-C4' energy: -19.854 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -21.939 tors. eta vs tors. theta energy: -41.693 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.507 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -464.247726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.247726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.947334 (E_RNA) where: Base-Base interactions energy: -341.311 where: short stacking energy: -124.170 Base-Backbone interact. energy: 0.540 local terms energy: -124.176406 where: bonds (distance) C4'-P energy: -20.980 bonds (distance) P-C4' energy: -22.544 flat angles C4'-P-C4' energy: -25.257 flat angles P-C4'-P energy: -17.621 tors. eta vs tors. theta energy: -37.775 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: 9, replica: 9 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -442.376982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.376982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.806076 (E_RNA) where: Base-Base interactions energy: -326.544 where: short stacking energy: -117.428 Base-Backbone interact. energy: 6.402 local terms energy: -123.663924 where: bonds (distance) C4'-P energy: -21.496 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -25.826 flat angles P-C4'-P energy: -12.276 tors. eta vs tors. theta energy: -37.282 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -421.116382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.116382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.592350 (E_RNA) where: Base-Base interactions energy: -321.025 where: short stacking energy: -115.958 Base-Backbone interact. energy: -0.362 local terms energy: -103.205478 where: bonds (distance) C4'-P energy: -7.018 bonds (distance) P-C4' energy: -19.738 flat angles C4'-P-C4' energy: -27.231 flat angles P-C4'-P energy: -15.350 tors. eta vs tors. theta energy: -33.870 Dist. restrs. and SS energy: 3.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -574.018386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.018386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.169180 (E_RNA) where: Base-Base interactions energy: -405.965 where: short stacking energy: -158.539 Base-Backbone interact. energy: -0.001 local terms energy: -170.380846 where: bonds (distance) C4'-P energy: -31.789 bonds (distance) P-C4' energy: -30.412 flat angles C4'-P-C4' energy: -29.885 flat angles P-C4'-P energy: -26.038 tors. eta vs tors. theta energy: -52.256 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.177 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -554.767071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.767071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.049072 (E_RNA) where: Base-Base interactions energy: -406.558 where: short stacking energy: -159.384 Base-Backbone interact. energy: -0.000 local terms energy: -148.490292 where: bonds (distance) C4'-P energy: -21.922 bonds (distance) P-C4' energy: -26.881 flat angles C4'-P-C4' energy: -28.701 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -534.641089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.641089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.949886 (E_RNA) where: Base-Base interactions energy: -386.043 where: short stacking energy: -145.029 Base-Backbone interact. energy: 0.108 local terms energy: -149.014632 where: bonds (distance) C4'-P energy: -25.411 bonds (distance) P-C4' energy: -31.893 flat angles C4'-P-C4' energy: -34.084 flat angles P-C4'-P energy: -15.543 tors. eta vs tors. theta energy: -42.084 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -512.307117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.307117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.871880 (E_RNA) where: Base-Base interactions energy: -367.356 where: short stacking energy: -134.163 Base-Backbone interact. energy: 0.389 local terms energy: -145.904660 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -25.785 flat angles C4'-P-C4' energy: -27.789 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -40.237 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: 5, replica: 5 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -517.559601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.559601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.725295 (E_RNA) where: Base-Base interactions energy: -366.164 where: short stacking energy: -135.472 Base-Backbone interact. energy: -1.519 local terms energy: -151.041695 where: bonds (distance) C4'-P energy: -28.362 bonds (distance) P-C4' energy: -27.057 flat angles C4'-P-C4' energy: -27.755 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -41.975 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: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -507.022554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.022554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.481664 (E_RNA) where: Base-Base interactions energy: -365.552 where: short stacking energy: -132.704 Base-Backbone interact. energy: -0.884 local terms energy: -141.237632 where: bonds (distance) C4'-P energy: -19.470 bonds (distance) P-C4' energy: -28.888 flat angles C4'-P-C4' energy: -28.758 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.459 (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: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -485.244021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.244021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.214699 (E_RNA) where: Base-Base interactions energy: -350.254 where: short stacking energy: -125.634 Base-Backbone interact. energy: -0.492 local terms energy: -137.468939 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -20.028 flat angles C4'-P-C4' energy: -27.795 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -42.224 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: 8, replica: 2 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -456.485578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.485578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.569766 (E_RNA) where: Base-Base interactions energy: -332.781 where: short stacking energy: -120.389 Base-Backbone interact. energy: -1.084 local terms energy: -124.704405 where: bonds (distance) C4'-P energy: -15.276 bonds (distance) P-C4' energy: -30.345 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -14.718 tors. eta vs tors. theta energy: -37.396 Dist. restrs. and SS energy: 2.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -431.738406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.738406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.914660 (E_RNA) where: Base-Base interactions energy: -320.659 where: short stacking energy: -113.152 Base-Backbone interact. energy: -0.124 local terms energy: -113.131401 where: bonds (distance) C4'-P energy: -25.182 bonds (distance) P-C4' energy: -18.137 flat angles C4'-P-C4' energy: -21.527 flat angles P-C4'-P energy: -18.039 tors. eta vs tors. theta energy: -30.245 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: 10, replica: 9 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -452.055812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.055812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.683602 (E_RNA) where: Base-Base interactions energy: -322.064 where: short stacking energy: -107.758 Base-Backbone interact. energy: 1.633 local terms energy: -136.252933 where: bonds (distance) C4'-P energy: -23.027 bonds (distance) P-C4' energy: -30.318 flat angles C4'-P-C4' energy: -27.300 flat angles P-C4'-P energy: -16.886 tors. eta vs tors. theta energy: -38.722 Dist. restrs. and SS energy: 4.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -572.621539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.621539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.876176 (E_RNA) where: Base-Base interactions energy: -401.160 where: short stacking energy: -153.776 Base-Backbone interact. energy: -0.006 local terms energy: -171.710872 where: bonds (distance) C4'-P energy: -29.667 bonds (distance) P-C4' energy: -30.592 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -53.998 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -573.064877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.064877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.369512 (E_RNA) where: Base-Base interactions energy: -406.387 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.216 local terms energy: -166.766453 where: bonds (distance) C4'-P energy: -30.344 bonds (distance) P-C4' energy: -31.768 flat angles C4'-P-C4' energy: -31.103 flat angles P-C4'-P energy: -23.928 tors. eta vs tors. theta energy: -49.624 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -526.896974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.896974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.413008 (E_RNA) where: Base-Base interactions energy: -379.583 where: short stacking energy: -145.757 Base-Backbone interact. energy: -0.148 local terms energy: -147.682524 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -26.714 flat angles C4'-P-C4' energy: -32.143 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -40.059 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: 4, replica: 10 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -515.804799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.804799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.713781 (E_RNA) where: Base-Base interactions energy: -379.563 where: short stacking energy: -133.668 Base-Backbone interact. energy: 5.246 local terms energy: -142.396694 where: bonds (distance) C4'-P energy: -22.215 bonds (distance) P-C4' energy: -24.076 flat angles C4'-P-C4' energy: -34.208 flat angles P-C4'-P energy: -21.465 tors. eta vs tors. theta energy: -40.434 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: 5, replica: 5 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -498.364668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.364668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.709876 (E_RNA) where: Base-Base interactions energy: -357.553 where: short stacking energy: -127.133 Base-Backbone interact. energy: 0.477 local terms energy: -144.633541 where: bonds (distance) C4'-P energy: -22.037 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -27.063 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -39.083 Dist. restrs. and SS energy: 3.345 (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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -499.566520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.566520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.257185 (E_RNA) where: Base-Base interactions energy: -366.859 where: short stacking energy: -131.043 Base-Backbone interact. energy: -0.916 local terms energy: -133.898502 where: bonds (distance) C4'-P energy: -18.873 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -28.115 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -38.441 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.416 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -485.777535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.777535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.817245 (E_RNA) where: Base-Base interactions energy: -356.250 where: short stacking energy: -127.941 Base-Backbone interact. energy: 1.174 local terms energy: -132.740857 where: bonds (distance) C4'-P energy: -27.355 bonds (distance) P-C4' energy: -11.353 flat angles C4'-P-C4' energy: -28.858 flat angles P-C4'-P energy: -26.511 tors. eta vs tors. theta energy: -38.663 Dist. restrs. and SS energy: 2.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -463.924902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.924902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.725264 (E_RNA) where: Base-Base interactions energy: -330.077 where: short stacking energy: -117.201 Base-Backbone interact. energy: -0.009 local terms energy: -135.638667 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -28.018 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -38.397 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: 9, replica: 2 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -455.855804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.855804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.964336 (E_RNA) where: Base-Base interactions energy: -314.941 where: short stacking energy: -117.080 Base-Backbone interact. energy: 0.827 local terms energy: -146.850065 where: bonds (distance) C4'-P energy: -32.019 bonds (distance) P-C4' energy: -26.774 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -19.088 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 5.109 (S_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: 209 Temperature: 1.350000 Total energy: -448.093341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.093341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.906318 (E_RNA) where: Base-Base interactions energy: -325.711 where: short stacking energy: -117.258 Base-Backbone interact. energy: 1.701 local terms energy: -125.907473 where: bonds (distance) C4'-P energy: -22.911 bonds (distance) P-C4' energy: -27.731 flat angles C4'-P-C4' energy: -27.277 flat angles P-C4'-P energy: -10.417 tors. eta vs tors. theta energy: -37.572 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.011 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -574.218992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.218992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.235294 (E_RNA) where: Base-Base interactions energy: -410.206 where: short stacking energy: -158.355 Base-Backbone interact. energy: -0.000 local terms energy: -164.029298 where: bonds (distance) C4'-P energy: -28.032 bonds (distance) P-C4' energy: -23.561 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -26.940 tors. eta vs tors. theta energy: -50.235 Dist. restrs. and SS energy: 0.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -566.346411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.346411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.699692 (E_RNA) where: Base-Base interactions energy: -409.389 where: short stacking energy: -152.872 Base-Backbone interact. energy: 0.588 local terms energy: -157.898657 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -30.255 flat angles C4'-P-C4' energy: -32.049 flat angles P-C4'-P energy: -23.380 tors. eta vs tors. theta energy: -49.298 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: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -524.037366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.037366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.728517 (E_RNA) where: Base-Base interactions energy: -384.140 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.007 local terms energy: -140.580819 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -32.425 flat angles C4'-P-C4' energy: -24.111 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -39.179 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: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -504.448015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.448015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.394850 (E_RNA) where: Base-Base interactions energy: -363.219 where: short stacking energy: -127.184 Base-Backbone interact. energy: 0.355 local terms energy: -144.530924 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -30.492 flat angles P-C4'-P energy: -20.426 tors. eta vs tors. theta energy: -38.208 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: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -509.860460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.860460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.862936 (E_RNA) where: Base-Base interactions energy: -364.281 where: short stacking energy: -132.928 Base-Backbone interact. energy: -0.974 local terms energy: -147.547526 where: bonds (distance) C4'-P energy: -27.573 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -22.544 tors. eta vs tors. theta energy: -40.256 Dist. restrs. and SS energy: 2.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.939 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -507.696208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.696208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.939039 (E_RNA) where: Base-Base interactions energy: -365.396 where: short stacking energy: -131.990 Base-Backbone interact. energy: 0.124 local terms energy: -142.666579 where: bonds (distance) C4'-P energy: -26.545 bonds (distance) P-C4' energy: -27.708 flat angles C4'-P-C4' energy: -30.370 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -484.057136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.057136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.318400 (E_RNA) where: Base-Base interactions energy: -352.089 where: short stacking energy: -126.871 Base-Backbone interact. energy: -0.115 local terms energy: -132.113824 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -25.793 flat angles P-C4'-P energy: -19.147 tors. eta vs tors. theta energy: -38.340 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -485.412131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.412131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.476183 (E_RNA) where: Base-Base interactions energy: -347.410 where: short stacking energy: -118.872 Base-Backbone interact. energy: 2.011 local terms energy: -141.077589 where: bonds (distance) C4'-P energy: -24.221 bonds (distance) P-C4' energy: -30.095 flat angles C4'-P-C4' energy: -27.191 flat angles P-C4'-P energy: -20.570 tors. eta vs tors. theta energy: -39.001 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: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -454.946110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.946110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.561785 (E_RNA) where: Base-Base interactions energy: -339.498 where: short stacking energy: -125.996 Base-Backbone interact. energy: 0.681 local terms energy: -121.744638 where: bonds (distance) C4'-P energy: -14.239 bonds (distance) P-C4' energy: -15.939 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -21.780 tors. eta vs tors. theta energy: -38.092 Dist. restrs. and SS energy: 5.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -450.324194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.324194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.809138 (E_RNA) where: Base-Base interactions energy: -334.942 where: short stacking energy: -124.545 Base-Backbone interact. energy: -0.471 local terms energy: -117.526152 where: bonds (distance) C4'-P energy: -17.775 bonds (distance) P-C4' energy: -20.201 flat angles C4'-P-C4' energy: -23.502 flat angles P-C4'-P energy: -17.482 tors. eta vs tors. theta energy: -38.567 Dist. restrs. and SS energy: 2.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.131 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -576.361626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.361626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.737179 (E_RNA) where: Base-Base interactions energy: -412.856 where: short stacking energy: -162.973 Base-Backbone interact. energy: -0.001 local terms energy: -163.880035 where: bonds (distance) C4'-P energy: -31.320 bonds (distance) P-C4' energy: -27.063 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -25.660 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -563.718105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.718105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.056716 (E_RNA) where: Base-Base interactions energy: -399.592 where: short stacking energy: -159.257 Base-Backbone interact. energy: -0.005 local terms energy: -164.459849 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -22.043 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -50.356 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -531.573504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.573504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.462613 (E_RNA) where: Base-Base interactions energy: -386.114 where: short stacking energy: -146.858 Base-Backbone interact. energy: 1.192 local terms energy: -147.540218 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -27.069 flat angles C4'-P-C4' energy: -31.173 flat angles P-C4'-P energy: -23.216 tors. eta vs tors. theta energy: -40.484 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -506.485588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.485588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.164970 (E_RNA) where: Base-Base interactions energy: -370.235 where: short stacking energy: -135.621 Base-Backbone interact. energy: 0.010 local terms energy: -140.939726 where: bonds (distance) C4'-P energy: -19.719 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -32.066 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -39.136 Dist. restrs. and SS energy: 4.679 (S_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: 211 Temperature: 1.100000 Total energy: -497.426628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.426628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.555148 (E_RNA) where: Base-Base interactions energy: -349.858 where: short stacking energy: -123.977 Base-Backbone interact. energy: -2.352 local terms energy: -149.143644 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -29.281 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -40.342 Dist. restrs. and SS energy: 2.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.798 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -495.345441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.345441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.044440 (E_RNA) where: Base-Base interactions energy: -351.040 where: short stacking energy: -123.822 Base-Backbone interact. energy: 0.184 local terms energy: -145.187958 where: bonds (distance) C4'-P energy: -26.728 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -32.928 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -37.975 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: 3 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -485.359994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.359994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.557148 (E_RNA) where: Base-Base interactions energy: -351.738 where: short stacking energy: -121.560 Base-Backbone interact. energy: -0.812 local terms energy: -133.006469 where: bonds (distance) C4'-P energy: -23.290 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -38.232 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -489.212307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.212307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.510949 (E_RNA) where: Base-Base interactions energy: -350.866 where: short stacking energy: -127.567 Base-Backbone interact. energy: 0.603 local terms energy: -139.248183 where: bonds (distance) C4'-P energy: -22.263 bonds (distance) P-C4' energy: -28.150 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -42.112 Dist. restrs. and SS energy: 0.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -451.649516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.649516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.933221 (E_RNA) where: Base-Base interactions energy: -335.544 where: short stacking energy: -114.846 Base-Backbone interact. energy: -1.547 local terms energy: -119.841716 where: bonds (distance) C4'-P energy: -21.349 bonds (distance) P-C4' energy: -23.366 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -12.674 tors. eta vs tors. theta energy: -30.960 Dist. restrs. and SS energy: 5.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -453.714134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.714134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.883499 (E_RNA) where: Base-Base interactions energy: -329.649 where: short stacking energy: -117.221 Base-Backbone interact. energy: 2.678 local terms energy: -128.913252 where: bonds (distance) C4'-P energy: -17.634 bonds (distance) P-C4' energy: -25.036 flat angles C4'-P-C4' energy: -27.006 flat angles P-C4'-P energy: -20.993 tors. eta vs tors. theta energy: -38.244 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: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -583.682953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.682953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.321251 (E_RNA) where: Base-Base interactions energy: -412.460 where: short stacking energy: -162.412 Base-Backbone interact. energy: -0.000 local terms energy: -171.860576 where: bonds (distance) C4'-P energy: -26.397 bonds (distance) P-C4' energy: -33.152 flat angles C4'-P-C4' energy: -35.010 flat angles P-C4'-P energy: -25.132 tors. eta vs tors. theta energy: -52.170 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: 2, replica: 4 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -565.343683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.343683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.603353 (E_RNA) where: Base-Base interactions energy: -406.991 where: short stacking energy: -157.277 Base-Backbone interact. energy: -0.003 local terms energy: -158.609730 where: bonds (distance) C4'-P energy: -22.088 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -34.802 flat angles P-C4'-P energy: -17.979 tors. eta vs tors. theta energy: -52.055 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -541.294126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.294126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.727500 (E_RNA) where: Base-Base interactions energy: -391.734 where: short stacking energy: -148.511 Base-Backbone interact. energy: 1.394 local terms energy: -151.387351 where: bonds (distance) C4'-P energy: -29.531 bonds (distance) P-C4' energy: -24.743 flat angles C4'-P-C4' energy: -31.032 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -41.281 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -501.025991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.025991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.776402 (E_RNA) where: Base-Base interactions energy: -356.444 where: short stacking energy: -126.543 Base-Backbone interact. energy: 0.117 local terms energy: -146.449305 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -27.777 flat angles C4'-P-C4' energy: -31.112 flat angles P-C4'-P energy: -16.173 tors. eta vs tors. theta energy: -42.520 Dist. restrs. and SS energy: 1.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -493.602381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.602381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.014263 (E_RNA) where: Base-Base interactions energy: -362.679 where: short stacking energy: -132.386 Base-Backbone interact. energy: 0.890 local terms energy: -136.225266 where: bonds (distance) C4'-P energy: -25.556 bonds (distance) P-C4' energy: -27.361 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -38.695 Dist. restrs. and SS energy: 4.412 (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: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -486.946832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.946832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.245444 (E_RNA) where: Base-Base interactions energy: -360.774 where: short stacking energy: -131.713 Base-Backbone interact. energy: -0.707 local terms energy: -127.764549 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -31.908 flat angles P-C4'-P energy: -18.537 tors. eta vs tors. theta energy: -35.496 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: 7, replica: 7 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -487.170787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.170787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.531745 (E_RNA) where: Base-Base interactions energy: -354.684 where: short stacking energy: -121.997 Base-Backbone interact. energy: 0.378 local terms energy: -134.226192 where: bonds (distance) C4'-P energy: -21.161 bonds (distance) P-C4' energy: -23.972 flat angles C4'-P-C4' energy: -30.855 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -38.053 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -490.522328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.522328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.523314 (E_RNA) where: Base-Base interactions energy: -355.969 where: short stacking energy: -135.391 Base-Backbone interact. energy: -0.756 local terms energy: -134.798331 where: bonds (distance) C4'-P energy: -20.439 bonds (distance) P-C4' energy: -26.053 flat angles C4'-P-C4' energy: -26.221 flat angles P-C4'-P energy: -22.313 tors. eta vs tors. theta energy: -39.772 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: 9, replica: 9 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -457.967961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.967961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.996566 (E_RNA) where: Base-Base interactions energy: -338.628 where: short stacking energy: -123.792 Base-Backbone interact. energy: 1.416 local terms energy: -122.785008 where: bonds (distance) C4'-P energy: -15.944 bonds (distance) P-C4' energy: -29.079 flat angles C4'-P-C4' energy: -25.541 flat angles P-C4'-P energy: -16.510 tors. eta vs tors. theta energy: -35.711 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -430.376617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.376617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.023693 (E_RNA) where: Base-Base interactions energy: -314.700 where: short stacking energy: -114.552 Base-Backbone interact. energy: 0.537 local terms energy: -120.860053 where: bonds (distance) C4'-P energy: -20.977 bonds (distance) P-C4' energy: -20.557 flat angles C4'-P-C4' energy: -30.164 flat angles P-C4'-P energy: -14.034 tors. eta vs tors. theta energy: -35.127 Dist. restrs. and SS energy: 4.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -570.637382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.637382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.111923 (E_RNA) where: Base-Base interactions energy: -409.396 where: short stacking energy: -163.606 Base-Backbone interact. energy: -0.003 local terms energy: -161.713194 where: bonds (distance) C4'-P energy: -28.356 bonds (distance) P-C4' energy: -27.829 flat angles C4'-P-C4' energy: -31.073 flat angles P-C4'-P energy: -24.974 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -541.818020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.818020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.692111 (E_RNA) where: Base-Base interactions energy: -384.051 where: short stacking energy: -150.465 Base-Backbone interact. energy: 3.302 local terms energy: -161.943073 where: bonds (distance) C4'-P energy: -28.859 bonds (distance) P-C4' energy: -32.573 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -22.417 tors. eta vs tors. theta energy: -44.000 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -555.223639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.223639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.302459 (E_RNA) where: Base-Base interactions energy: -400.811 where: short stacking energy: -151.824 Base-Backbone interact. energy: -0.003 local terms energy: -154.487948 where: bonds (distance) C4'-P energy: -25.817 bonds (distance) P-C4' energy: -24.016 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -488.775148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.775148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.635985 (E_RNA) where: Base-Base interactions energy: -349.040 where: short stacking energy: -131.721 Base-Backbone interact. energy: -0.224 local terms energy: -142.371997 where: bonds (distance) C4'-P energy: -26.272 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -28.849 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 2.861 (S_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: 213 Temperature: 1.100000 Total energy: -499.796981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.796981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.246393 (E_RNA) where: Base-Base interactions energy: -369.729 where: short stacking energy: -132.868 Base-Backbone interact. energy: -0.596 local terms energy: -131.921630 where: bonds (distance) C4'-P energy: -21.143 bonds (distance) P-C4' energy: -24.063 flat angles C4'-P-C4' energy: -30.156 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -37.100 Dist. restrs. and SS energy: 2.449 (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: 8 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -481.560100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.560100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.669537 (E_RNA) where: Base-Base interactions energy: -363.139 where: short stacking energy: -136.491 Base-Backbone interact. energy: 2.783 local terms energy: -125.313950 where: bonds (distance) C4'-P energy: -14.649 bonds (distance) P-C4' energy: -17.502 flat angles C4'-P-C4' energy: -27.740 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 4.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -484.091741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.091741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.122693 (E_RNA) where: Base-Base interactions energy: -347.847 where: short stacking energy: -126.389 Base-Backbone interact. energy: -1.096 local terms energy: -136.179715 where: bonds (distance) C4'-P energy: -17.252 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -36.937 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: 8, replica: 9 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -455.709178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.709178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.689201 (E_RNA) where: Base-Base interactions energy: -335.655 where: short stacking energy: -114.248 Base-Backbone interact. energy: 1.663 local terms energy: -123.696562 where: bonds (distance) C4'-P energy: -20.043 bonds (distance) P-C4' energy: -26.037 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -17.703 tors. eta vs tors. theta energy: -34.024 Dist. restrs. and SS energy: 1.980 (S_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: 213 Temperature: 1.300000 Total energy: -462.350151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.350151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.060393 (E_RNA) where: Base-Base interactions energy: -337.435 where: short stacking energy: -125.302 Base-Backbone interact. energy: 2.020 local terms energy: -129.645566 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -25.684 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -12.416 tors. eta vs tors. theta energy: -38.935 Dist. restrs. and SS energy: 2.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -419.362885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.362885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.733018 (E_RNA) where: Base-Base interactions energy: -295.063 where: short stacking energy: -102.504 Base-Backbone interact. energy: -0.979 local terms energy: -128.690747 where: bonds (distance) C4'-P energy: -21.741 bonds (distance) P-C4' energy: -23.711 flat angles C4'-P-C4' energy: -32.661 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -33.784 Dist. restrs. and SS energy: 5.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -568.372213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.372213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.673716 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -157.377 Base-Backbone interact. energy: -0.003 local terms energy: -164.045637 where: bonds (distance) C4'-P energy: -24.173 bonds (distance) P-C4' energy: -30.524 flat angles C4'-P-C4' energy: -32.692 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -50.584 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -542.714890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.714890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.324511 (E_RNA) where: Base-Base interactions energy: -387.503 where: short stacking energy: -142.056 Base-Backbone interact. energy: 0.824 local terms energy: -156.645086 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -31.491 flat angles C4'-P-C4' energy: -30.842 flat angles P-C4'-P energy: -27.636 tors. eta vs tors. theta energy: -42.392 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: 3, replica: 4 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -558.188353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.188353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.390464 (E_RNA) where: Base-Base interactions energy: -406.427 where: short stacking energy: -153.813 Base-Backbone interact. energy: -0.004 local terms energy: -151.959295 where: bonds (distance) C4'-P energy: -26.934 bonds (distance) P-C4' energy: -22.805 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -50.607 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: 10 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -503.502848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.502848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.570577 (E_RNA) where: Base-Base interactions energy: -368.804 where: short stacking energy: -128.880 Base-Backbone interact. energy: -0.893 local terms energy: -134.872750 where: bonds (distance) C4'-P energy: -20.041 bonds (distance) P-C4' energy: -28.769 flat angles C4'-P-C4' energy: -30.684 flat angles P-C4'-P energy: -18.636 tors. eta vs tors. theta energy: -36.743 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -484.151542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.151542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.921095 (E_RNA) where: Base-Base interactions energy: -354.985 where: short stacking energy: -123.026 Base-Backbone interact. energy: -0.652 local terms energy: -132.284333 where: bonds (distance) C4'-P energy: -19.230 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -31.499 flat angles P-C4'-P energy: -19.016 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 3.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -497.758914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.758914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.999456 (E_RNA) where: Base-Base interactions energy: -362.933 where: short stacking energy: -133.490 Base-Backbone interact. energy: -1.033 local terms energy: -137.033225 where: bonds (distance) C4'-P energy: -23.762 bonds (distance) P-C4' energy: -30.571 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -19.448 tors. eta vs tors. theta energy: -37.887 Dist. restrs. and SS energy: 3.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -484.131160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.131160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.028463 (E_RNA) where: Base-Base interactions energy: -353.287 where: short stacking energy: -134.010 Base-Backbone interact. energy: -0.474 local terms energy: -131.267037 where: bonds (distance) C4'-P energy: -21.329 bonds (distance) P-C4' energy: -27.096 flat angles C4'-P-C4' energy: -30.474 flat angles P-C4'-P energy: -16.070 tors. eta vs tors. theta energy: -36.298 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: 214 Temperature: 1.250000 Total energy: -454.995844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.995844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.314027 (E_RNA) where: Base-Base interactions energy: -336.699 where: short stacking energy: -120.812 Base-Backbone interact. energy: 0.513 local terms energy: -120.127653 where: bonds (distance) C4'-P energy: -21.467 bonds (distance) P-C4' energy: -22.229 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -15.497 tors. eta vs tors. theta energy: -34.017 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -473.364438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.364438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.621059 (E_RNA) where: Base-Base interactions energy: -339.251 where: short stacking energy: -122.034 Base-Backbone interact. energy: 4.285 local terms energy: -139.655263 where: bonds (distance) C4'-P energy: -29.018 bonds (distance) P-C4' energy: -20.951 flat angles C4'-P-C4' energy: -31.334 flat angles P-C4'-P energy: -20.059 tors. eta vs tors. theta energy: -38.294 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: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -412.975939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.975939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.880536 (E_RNA) where: Base-Base interactions energy: -294.932 where: short stacking energy: -111.587 Base-Backbone interact. energy: 1.537 local terms energy: -124.485899 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -27.068 flat angles C4'-P-C4' energy: -23.961 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -34.433 Dist. restrs. and SS energy: 4.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -568.951566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.951566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.203591 (E_RNA) where: Base-Base interactions energy: -404.199 where: short stacking energy: -155.286 Base-Backbone interact. energy: -0.043 local terms energy: -164.961369 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -29.932 flat angles C4'-P-C4' energy: -30.147 flat angles P-C4'-P energy: -23.071 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -567.533387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.533387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.771487 (E_RNA) where: Base-Base interactions energy: -411.469 where: short stacking energy: -158.274 Base-Backbone interact. energy: -0.002 local terms energy: -156.300801 where: bonds (distance) C4'-P energy: -27.397 bonds (distance) P-C4' energy: -27.423 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -21.362 tors. eta vs tors. theta energy: -51.252 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: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -533.480581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.480581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.885779 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.045 local terms energy: -151.384914 where: bonds (distance) C4'-P energy: -27.820 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -26.387 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -45.256 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -511.989841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.989841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.728736 (E_RNA) where: Base-Base interactions energy: -372.459 where: short stacking energy: -133.776 Base-Backbone interact. energy: 2.297 local terms energy: -146.032561 where: bonds (distance) C4'-P energy: -25.538 bonds (distance) P-C4' energy: -29.276 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -41.745 Dist. restrs. and SS energy: 3.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.466 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -493.955717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.955717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.371242 (E_RNA) where: Base-Base interactions energy: -356.683 where: short stacking energy: -132.372 Base-Backbone interact. energy: -1.012 local terms energy: -136.675933 where: bonds (distance) C4'-P energy: -23.445 bonds (distance) P-C4' energy: -26.678 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -16.222 tors. eta vs tors. theta energy: -41.152 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -499.943217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.943217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.404999 (E_RNA) where: Base-Base interactions energy: -365.472 where: short stacking energy: -134.240 Base-Backbone interact. energy: 0.197 local terms energy: -135.129500 where: bonds (distance) C4'-P energy: -14.184 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -31.853 flat angles P-C4'-P energy: -21.702 tors. eta vs tors. theta energy: -39.593 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -488.483904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.483904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.421379 (E_RNA) where: Base-Base interactions energy: -354.679 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.623 local terms energy: -138.119307 where: bonds (distance) C4'-P energy: -14.931 bonds (distance) P-C4' energy: -28.513 flat angles C4'-P-C4' energy: -30.796 flat angles P-C4'-P energy: -26.022 tors. eta vs tors. theta energy: -37.857 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: 3 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -467.473537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.473537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.274950 (E_RNA) where: Base-Base interactions energy: -350.296 where: short stacking energy: -139.621 Base-Backbone interact. energy: 1.242 local terms energy: -120.221308 where: bonds (distance) C4'-P energy: -18.882 bonds (distance) P-C4' energy: -20.305 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -11.513 tors. eta vs tors. theta energy: -38.282 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: 9, replica: 9 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -438.920191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.920191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.017421 (E_RNA) where: Base-Base interactions energy: -316.332 where: short stacking energy: -122.234 Base-Backbone interact. energy: -0.703 local terms energy: -126.982498 where: bonds (distance) C4'-P energy: -26.980 bonds (distance) P-C4' energy: -22.101 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -14.509 tors. eta vs tors. theta energy: -36.284 Dist. restrs. and SS energy: 5.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -450.879489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.879489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.843739 (E_RNA) where: Base-Base interactions energy: -314.559 where: short stacking energy: -109.953 Base-Backbone interact. energy: -0.604 local terms energy: -136.680873 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -24.877 flat angles C4'-P-C4' energy: -27.641 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -40.100 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -567.807779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.807779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.928317 (E_RNA) where: Base-Base interactions energy: -407.296 where: short stacking energy: -156.521 Base-Backbone interact. energy: -0.006 local terms energy: -160.626461 where: bonds (distance) C4'-P energy: -29.539 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -27.098 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -48.486 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: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -561.413222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.413222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.612669 (E_RNA) where: Base-Base interactions energy: -400.158 where: short stacking energy: -154.884 Base-Backbone interact. energy: -0.000 local terms energy: -161.454002 where: bonds (distance) C4'-P energy: -28.861 bonds (distance) P-C4' energy: -28.439 flat angles C4'-P-C4' energy: -25.589 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -50.705 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: 216 Temperature: 1.000000 Total energy: -528.156697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.156697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.323241 (E_RNA) where: Base-Base interactions energy: -374.215 where: short stacking energy: -143.974 Base-Backbone interact. energy: -0.047 local terms energy: -155.060948 where: bonds (distance) C4'-P energy: -29.629 bonds (distance) P-C4' energy: -29.785 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -44.484 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -511.681758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.681758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.138185 (E_RNA) where: Base-Base interactions energy: -362.371 where: short stacking energy: -129.915 Base-Backbone interact. energy: -0.855 local terms energy: -149.427170 where: bonds (distance) C4'-P energy: -24.496 bonds (distance) P-C4' energy: -30.817 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -40.713 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.515 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -488.972023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.972023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.462152 (E_RNA) where: Base-Base interactions energy: -345.314 where: short stacking energy: -128.098 Base-Backbone interact. energy: -1.600 local terms energy: -143.547990 where: bonds (distance) C4'-P energy: -28.492 bonds (distance) P-C4' energy: -27.719 flat angles C4'-P-C4' energy: -28.530 flat angles P-C4'-P energy: -21.318 tors. eta vs tors. theta energy: -37.488 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: 10 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -492.340445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.340445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.286713 (E_RNA) where: Base-Base interactions energy: -355.750 where: short stacking energy: -133.883 Base-Backbone interact. energy: 2.693 local terms energy: -140.229436 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -26.705 flat angles C4'-P-C4' energy: -30.764 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -39.936 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -487.992884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.992884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.739819 (E_RNA) where: Base-Base interactions energy: -340.941 where: short stacking energy: -122.059 Base-Backbone interact. energy: 1.804 local terms energy: -149.602596 where: bonds (distance) C4'-P energy: -23.817 bonds (distance) P-C4' energy: -30.450 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -22.445 tors. eta vs tors. theta energy: -40.543 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -462.882800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.882800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.401293 (E_RNA) where: Base-Base interactions energy: -340.402 where: short stacking energy: -115.924 Base-Backbone interact. energy: 1.989 local terms energy: -127.988908 where: bonds (distance) C4'-P energy: -18.123 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -20.938 tors. eta vs tors. theta energy: -37.279 Dist. restrs. and SS energy: 3.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -457.040309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.040309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.134949 (E_RNA) where: Base-Base interactions energy: -332.349 where: short stacking energy: -124.783 Base-Backbone interact. energy: 0.067 local terms energy: -127.852335 where: bonds (distance) C4'-P energy: -23.367 bonds (distance) P-C4' energy: -21.140 flat angles C4'-P-C4' energy: -25.741 flat angles P-C4'-P energy: -21.371 tors. eta vs tors. theta energy: -36.234 Dist. restrs. and SS energy: 3.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -434.557739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.557739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.028439 (E_RNA) where: Base-Base interactions energy: -315.585 where: short stacking energy: -117.773 Base-Backbone interact. energy: -0.039 local terms energy: -129.404823 where: bonds (distance) C4'-P energy: -20.357 bonds (distance) P-C4' energy: -23.891 flat angles C4'-P-C4' energy: -30.385 flat angles P-C4'-P energy: -16.783 tors. eta vs tors. theta energy: -37.988 Dist. restrs. and SS energy: 10.471 (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: 4 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -571.585828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.585828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.925450 (E_RNA) where: Base-Base interactions energy: -398.793 where: short stacking energy: -150.409 Base-Backbone interact. energy: -0.001 local terms energy: -173.132157 where: bonds (distance) C4'-P energy: -26.927 bonds (distance) P-C4' energy: -30.588 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -26.954 tors. eta vs tors. theta energy: -52.715 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -570.868507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.868507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.146153 (E_RNA) where: Base-Base interactions energy: -412.616 where: short stacking energy: -160.945 Base-Backbone interact. energy: -0.001 local terms energy: -158.529684 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -24.631 flat angles C4'-P-C4' energy: -32.572 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -528.334606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.334606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.787052 (E_RNA) where: Base-Base interactions energy: -379.060 where: short stacking energy: -143.942 Base-Backbone interact. energy: -0.007 local terms energy: -149.720042 where: bonds (distance) C4'-P energy: -29.269 bonds (distance) P-C4' energy: -23.309 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -44.359 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -508.228168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.228168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.716413 (E_RNA) where: Base-Base interactions energy: -364.876 where: short stacking energy: -133.718 Base-Backbone interact. energy: -1.092 local terms energy: -142.854761 where: bonds (distance) C4'-P energy: -25.100 bonds (distance) P-C4' energy: -26.068 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -39.348 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.106 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -490.284270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.284270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.510380 (E_RNA) where: Base-Base interactions energy: -351.862 where: short stacking energy: -123.229 Base-Backbone interact. energy: -0.950 local terms energy: -138.697716 where: bonds (distance) C4'-P energy: -25.607 bonds (distance) P-C4' energy: -29.387 flat angles C4'-P-C4' energy: -28.681 flat angles P-C4'-P energy: -16.601 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -502.544504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.544504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.143538 (E_RNA) where: Base-Base interactions energy: -359.261 where: short stacking energy: -128.046 Base-Backbone interact. energy: 0.455 local terms energy: -149.337964 where: bonds (distance) C4'-P energy: -27.316 bonds (distance) P-C4' energy: -27.220 flat angles C4'-P-C4' energy: -31.657 flat angles P-C4'-P energy: -22.809 tors. eta vs tors. theta energy: -40.337 Dist. restrs. and SS energy: 5.599 (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: 10 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -473.531503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.531503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.483897 (E_RNA) where: Base-Base interactions energy: -354.984 where: short stacking energy: -126.196 Base-Backbone interact. energy: -0.006 local terms energy: -122.493963 where: bonds (distance) C4'-P energy: -26.273 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -24.215 flat angles P-C4'-P energy: -13.192 tors. eta vs tors. theta energy: -38.093 Dist. restrs. and SS energy: 3.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -446.826757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.826757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.780015 (E_RNA) where: Base-Base interactions energy: -324.944 where: short stacking energy: -121.539 Base-Backbone interact. energy: 3.503 local terms energy: -129.338587 where: bonds (distance) C4'-P energy: -19.380 bonds (distance) P-C4' energy: -30.548 flat angles C4'-P-C4' energy: -30.269 flat angles P-C4'-P energy: -11.767 tors. eta vs tors. theta energy: -37.375 Dist. restrs. and SS energy: 3.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -459.244969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.244969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.286067 (E_RNA) where: Base-Base interactions energy: -345.187 where: short stacking energy: -124.789 Base-Backbone interact. energy: 0.587 local terms energy: -116.685627 where: bonds (distance) C4'-P energy: -18.066 bonds (distance) P-C4' energy: -25.997 flat angles C4'-P-C4' energy: -25.249 flat angles P-C4'-P energy: -10.799 tors. eta vs tors. theta energy: -36.575 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -435.136835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.136835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.646773 (E_RNA) where: Base-Base interactions energy: -323.496 where: short stacking energy: -114.450 Base-Backbone interact. energy: -0.090 local terms energy: -115.060466 where: bonds (distance) C4'-P energy: -21.065 bonds (distance) P-C4' energy: -16.092 flat angles C4'-P-C4' energy: -30.174 flat angles P-C4'-P energy: -14.018 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 3.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -569.489080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.489080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.828554 (E_RNA) where: Base-Base interactions energy: -409.701 where: short stacking energy: -160.294 Base-Backbone interact. energy: -0.042 local terms energy: -160.463385 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -24.461 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -23.787 tors. eta vs tors. theta energy: -51.360 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -562.430727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.430727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.579015 (E_RNA) where: Base-Base interactions energy: -398.911 where: short stacking energy: -155.390 Base-Backbone interact. energy: -0.043 local terms energy: -163.624648 where: bonds (distance) C4'-P energy: -27.738 bonds (distance) P-C4' energy: -29.216 flat angles C4'-P-C4' energy: -30.389 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -49.012 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -511.035037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.035037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.763817 (E_RNA) where: Base-Base interactions energy: -374.448 where: short stacking energy: -135.463 Base-Backbone interact. energy: -0.871 local terms energy: -136.492622 where: bonds (distance) C4'-P energy: -26.383 bonds (distance) P-C4' energy: -24.693 flat angles C4'-P-C4' energy: -30.670 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -35.787 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.048 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -520.175335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.175335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.815066 (E_RNA) where: Base-Base interactions energy: -371.591 where: short stacking energy: -137.139 Base-Backbone interact. energy: 0.900 local terms energy: -150.123935 where: bonds (distance) C4'-P energy: -28.147 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -32.594 flat angles P-C4'-P energy: -15.898 tors. eta vs tors. theta energy: -42.830 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -503.011742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.011742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.281425 (E_RNA) where: Base-Base interactions energy: -369.353 where: short stacking energy: -130.336 Base-Backbone interact. energy: -0.242 local terms energy: -135.686450 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -23.978 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -23.550 tors. eta vs tors. theta energy: -39.206 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -501.683333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.683333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.643467 (E_RNA) where: Base-Base interactions energy: -360.421 where: short stacking energy: -127.130 Base-Backbone interact. energy: 1.079 local terms energy: -143.301066 where: bonds (distance) C4'-P energy: -22.549 bonds (distance) P-C4' energy: -29.284 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -39.999 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: 7, replica: 10 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -469.203461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.203461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.551691 (E_RNA) where: Base-Base interactions energy: -336.329 where: short stacking energy: -125.720 Base-Backbone interact. energy: -0.925 local terms energy: -134.297645 where: bonds (distance) C4'-P energy: -21.892 bonds (distance) P-C4' energy: -24.167 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -23.922 tors. eta vs tors. theta energy: -35.590 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: 8, replica: 2 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -420.938559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.938559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.909538 (E_RNA) where: Base-Base interactions energy: -308.125 where: short stacking energy: -115.688 Base-Backbone interact. energy: 2.097 local terms energy: -122.881715 where: bonds (distance) C4'-P energy: -27.699 bonds (distance) P-C4' energy: -32.509 flat angles C4'-P-C4' energy: -15.890 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -35.732 Dist. restrs. and SS energy: 7.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -451.756465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.756465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.114853 (E_RNA) where: Base-Base interactions energy: -329.485 where: short stacking energy: -124.016 Base-Backbone interact. energy: -0.454 local terms energy: -123.176682 where: bonds (distance) C4'-P energy: -12.723 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -26.347 flat angles P-C4'-P energy: -18.556 tors. eta vs tors. theta energy: -42.853 Dist. restrs. and SS energy: 1.358 (S_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: 218 Temperature: 1.350000 Total energy: -438.378421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.378421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.192454 (E_RNA) where: Base-Base interactions energy: -325.471 where: short stacking energy: -122.972 Base-Backbone interact. energy: 5.910 local terms energy: -120.631274 where: bonds (distance) C4'-P energy: -21.393 bonds (distance) P-C4' energy: -24.260 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -10.263 tors. eta vs tors. theta energy: -40.018 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -570.290015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.290015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.995165 (E_RNA) where: Base-Base interactions energy: -402.739 where: short stacking energy: -147.713 Base-Backbone interact. energy: -0.001 local terms energy: -168.254429 where: bonds (distance) C4'-P energy: -30.665 bonds (distance) P-C4' energy: -27.598 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -51.461 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: 2, replica: 1 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -565.162625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.162625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.572083 (E_RNA) where: Base-Base interactions energy: -402.343 where: short stacking energy: -157.876 Base-Backbone interact. energy: -0.009 local terms energy: -163.220034 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -33.325 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -49.314 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: 219 Temperature: 1.000000 Total energy: -511.879789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.879789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.358617 (E_RNA) where: Base-Base interactions energy: -375.963 where: short stacking energy: -135.746 Base-Backbone interact. energy: 0.839 local terms energy: -138.072846 where: bonds (distance) C4'-P energy: -23.894 bonds (distance) P-C4' energy: -25.408 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -22.000 tors. eta vs tors. theta energy: -39.402 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -520.466470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.466470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.543982 (E_RNA) where: Base-Base interactions energy: -372.299 where: short stacking energy: -139.571 Base-Backbone interact. energy: 1.090 local terms energy: -150.335380 where: bonds (distance) C4'-P energy: -25.056 bonds (distance) P-C4' energy: -29.955 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -22.779 tors. eta vs tors. theta energy: -43.678 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -503.951645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.951645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.262704 (E_RNA) where: Base-Base interactions energy: -365.804 where: short stacking energy: -127.647 Base-Backbone interact. energy: -0.993 local terms energy: -138.465080 where: bonds (distance) C4'-P energy: -20.949 bonds (distance) P-C4' energy: -25.233 flat angles C4'-P-C4' energy: -31.980 flat angles P-C4'-P energy: -19.225 tors. eta vs tors. theta energy: -41.078 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: 6, replica: 5 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -494.996846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.996846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.788263 (E_RNA) where: Base-Base interactions energy: -364.246 where: short stacking energy: -133.172 Base-Backbone interact. energy: 0.193 local terms energy: -131.735445 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -23.643 flat angles C4'-P-C4' energy: -27.828 flat angles P-C4'-P energy: -20.727 tors. eta vs tors. theta energy: -36.859 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -477.878548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.878548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.870410 (E_RNA) where: Base-Base interactions energy: -345.414 where: short stacking energy: -121.283 Base-Backbone interact. energy: 1.517 local terms energy: -134.973900 where: bonds (distance) C4'-P energy: -19.308 bonds (distance) P-C4' energy: -25.271 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -17.681 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -479.564199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.564199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.081074 (E_RNA) where: Base-Base interactions energy: -349.018 where: short stacking energy: -130.913 Base-Backbone interact. energy: 0.594 local terms energy: -131.657238 where: bonds (distance) C4'-P energy: -21.524 bonds (distance) P-C4' energy: -24.507 flat angles C4'-P-C4' energy: -25.843 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -38.521 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: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -414.141754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.141754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.643931 (E_RNA) where: Base-Base interactions energy: -301.293 where: short stacking energy: -105.851 Base-Backbone interact. energy: 2.529 local terms energy: -118.880387 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -28.833 flat angles C4'-P-C4' energy: -19.230 flat angles P-C4'-P energy: -15.669 tors. eta vs tors. theta energy: -31.806 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -424.211664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.211664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.894730 (E_RNA) where: Base-Base interactions energy: -323.186 where: short stacking energy: -118.770 Base-Backbone interact. energy: 0.631 local terms energy: -103.345876 where: bonds (distance) C4'-P energy: -17.508 bonds (distance) P-C4' energy: -13.106 flat angles C4'-P-C4' energy: -24.274 flat angles P-C4'-P energy: -11.784 tors. eta vs tors. theta energy: -36.674 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.006 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -571.526636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.526636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.776299 (E_RNA) where: Base-Base interactions energy: -408.380 where: short stacking energy: -158.354 Base-Backbone interact. energy: -0.006 local terms energy: -163.391137 where: bonds (distance) C4'-P energy: -27.051 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -25.581 tors. eta vs tors. theta energy: -50.399 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -558.918687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.918687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.147784 (E_RNA) where: Base-Base interactions energy: -400.915 where: short stacking energy: -151.793 Base-Backbone interact. energy: -0.244 local terms energy: -158.289866 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -28.300 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.302 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -529.047209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.047209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.681725 (E_RNA) where: Base-Base interactions energy: -378.252 where: short stacking energy: -140.788 Base-Backbone interact. energy: -0.004 local terms energy: -151.426103 where: bonds (distance) C4'-P energy: -25.286 bonds (distance) P-C4' energy: -30.857 flat angles C4'-P-C4' energy: -30.858 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -42.884 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -511.457460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.457460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.431031 (E_RNA) where: Base-Base interactions energy: -372.024 where: short stacking energy: -136.322 Base-Backbone interact. energy: -1.165 local terms energy: -141.290951 where: bonds (distance) C4'-P energy: -20.721 bonds (distance) P-C4' energy: -31.251 flat angles C4'-P-C4' energy: -27.655 flat angles P-C4'-P energy: -22.272 tors. eta vs tors. theta energy: -39.392 Dist. restrs. and SS energy: 2.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.049 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -494.062956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.062956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.288961 (E_RNA) where: Base-Base interactions energy: -360.179 where: short stacking energy: -130.048 Base-Backbone interact. energy: 2.456 local terms energy: -137.566415 where: bonds (distance) C4'-P energy: -29.134 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -27.278 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -36.962 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -486.380870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.380870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.597692 (E_RNA) where: Base-Base interactions energy: -354.872 where: short stacking energy: -126.629 Base-Backbone interact. energy: -0.465 local terms energy: -133.260161 where: bonds (distance) C4'-P energy: -21.975 bonds (distance) P-C4' energy: -27.873 flat angles C4'-P-C4' energy: -23.512 flat angles P-C4'-P energy: -20.485 tors. eta vs tors. theta energy: -39.415 Dist. restrs. and SS energy: 2.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -495.454175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.454175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.934073 (E_RNA) where: Base-Base interactions energy: -364.080 where: short stacking energy: -132.091 Base-Backbone interact. energy: -1.297 local terms energy: -130.556881 where: bonds (distance) C4'-P energy: -27.441 bonds (distance) P-C4' energy: -14.422 flat angles C4'-P-C4' energy: -28.172 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -40.111 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -472.059298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.059298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.207232 (E_RNA) where: Base-Base interactions energy: -346.881 where: short stacking energy: -126.610 Base-Backbone interact. energy: -0.079 local terms energy: -128.247912 where: bonds (distance) C4'-P energy: -21.068 bonds (distance) P-C4' energy: -23.673 flat angles C4'-P-C4' energy: -27.114 flat angles P-C4'-P energy: -18.452 tors. eta vs tors. theta energy: -37.941 Dist. restrs. and SS energy: 3.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -443.604592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.604592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.524780 (E_RNA) where: Base-Base interactions energy: -329.378 where: short stacking energy: -123.458 Base-Backbone interact. energy: -0.681 local terms energy: -117.465364 where: bonds (distance) C4'-P energy: -19.983 bonds (distance) P-C4' energy: -24.706 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: -35.295 Dist. restrs. and SS energy: 3.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -400.925155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.925155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.921382 (E_RNA) where: Base-Base interactions energy: -303.186 where: short stacking energy: -109.936 Base-Backbone interact. energy: -1.038 local terms energy: -107.697494 where: bonds (distance) C4'-P energy: -11.552 bonds (distance) P-C4' energy: -24.378 flat angles C4'-P-C4' energy: -26.142 flat angles P-C4'-P energy: -11.459 tors. eta vs tors. theta energy: -34.166 Dist. restrs. and SS energy: 10.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -567.418919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.418919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.498140 (E_RNA) where: Base-Base interactions energy: -412.983 where: short stacking energy: -155.996 Base-Backbone interact. energy: -0.001 local terms energy: -154.514864 where: bonds (distance) C4'-P energy: -29.463 bonds (distance) P-C4' energy: -27.875 flat angles C4'-P-C4' energy: -30.546 flat angles P-C4'-P energy: -16.605 tors. eta vs tors. theta energy: -50.026 Dist. restrs. and SS energy: 0.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -533.846076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.846076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.061393 (E_RNA) where: Base-Base interactions energy: -380.354 where: short stacking energy: -144.477 Base-Backbone interact. energy: -0.011 local terms energy: -153.696588 where: bonds (distance) C4'-P energy: -31.453 bonds (distance) P-C4' energy: -26.773 flat angles C4'-P-C4' energy: -28.488 flat angles P-C4'-P energy: -24.867 tors. eta vs tors. theta energy: -42.116 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: 221 Temperature: 1.000000 Total energy: -555.165996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.165996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.743966 (E_RNA) where: Base-Base interactions energy: -394.370 where: short stacking energy: -153.001 Base-Backbone interact. energy: -0.000 local terms energy: -164.753335 where: bonds (distance) C4'-P energy: -29.596 bonds (distance) P-C4' energy: -26.825 flat angles C4'-P-C4' energy: -33.232 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -49.300 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.380 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -512.090964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.090964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.812901 (E_RNA) where: Base-Base interactions energy: -374.189 where: short stacking energy: -132.254 Base-Backbone interact. energy: -0.979 local terms energy: -137.644780 where: bonds (distance) C4'-P energy: -28.116 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -15.985 tors. eta vs tors. theta energy: -36.599 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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -502.384517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.384517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.988674 (E_RNA) where: Base-Base interactions energy: -370.874 where: short stacking energy: -137.738 Base-Backbone interact. energy: 3.086 local terms energy: -135.841471 where: bonds (distance) C4'-P energy: -19.040 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -21.477 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.641 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -490.112530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.112530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.606156 (E_RNA) where: Base-Base interactions energy: -358.685 where: short stacking energy: -129.814 Base-Backbone interact. energy: 0.690 local terms energy: -132.610916 where: bonds (distance) C4'-P energy: -13.976 bonds (distance) P-C4' energy: -27.851 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -20.020 tors. eta vs tors. theta energy: -39.346 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: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -474.403501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.403501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.493356 (E_RNA) where: Base-Base interactions energy: -339.046 where: short stacking energy: -120.190 Base-Backbone interact. energy: -0.127 local terms energy: -137.320297 where: bonds (distance) C4'-P energy: -25.516 bonds (distance) P-C4' energy: -25.682 flat angles C4'-P-C4' energy: -25.091 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 2.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -494.038285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.038285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.544050 (E_RNA) where: Base-Base interactions energy: -365.586 where: short stacking energy: -131.859 Base-Backbone interact. energy: 1.173 local terms energy: -131.131111 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -25.748 flat angles C4'-P-C4' energy: -25.331 flat angles P-C4'-P energy: -17.946 tors. eta vs tors. theta energy: -42.113 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -471.554662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.554662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.866154 (E_RNA) where: Base-Base interactions energy: -348.630 where: short stacking energy: -125.953 Base-Backbone interact. energy: 1.531 local terms energy: -128.767897 where: bonds (distance) C4'-P energy: -22.391 bonds (distance) P-C4' energy: -26.565 flat angles C4'-P-C4' energy: -23.646 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -37.225 Dist. restrs. and SS energy: 4.311 (S_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: 221 Temperature: 1.350000 Total energy: -427.608419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.608419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.324452 (E_RNA) where: Base-Base interactions energy: -331.566 where: short stacking energy: -118.575 Base-Backbone interact. energy: 6.559 local terms energy: -108.317178 where: bonds (distance) C4'-P energy: -13.086 bonds (distance) P-C4' energy: -25.887 flat angles C4'-P-C4' energy: -18.705 flat angles P-C4'-P energy: -17.533 tors. eta vs tors. theta energy: -33.106 Dist. restrs. and SS energy: 5.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -536.339144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.339144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.937365 (E_RNA) where: Base-Base interactions energy: -395.189 where: short stacking energy: -152.099 Base-Backbone interact. energy: -0.022 local terms energy: -141.726934 where: bonds (distance) C4'-P energy: -24.198 bonds (distance) P-C4' energy: -25.419 flat angles C4'-P-C4' energy: -31.017 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -41.580 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: 2, replica: 1 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -566.770382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.770382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.861215 (E_RNA) where: Base-Base interactions energy: -404.803 where: short stacking energy: -158.178 Base-Backbone interact. energy: -0.000 local terms energy: -162.058229 where: bonds (distance) C4'-P energy: -30.940 bonds (distance) P-C4' energy: -25.082 flat angles C4'-P-C4' energy: -31.604 flat angles P-C4'-P energy: -24.677 tors. eta vs tors. theta energy: -49.754 Dist. restrs. and SS energy: 0.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -559.159912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.159912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.446387 (E_RNA) where: Base-Base interactions energy: -402.174 where: short stacking energy: -152.137 Base-Backbone interact. energy: 1.200 local terms energy: -158.472859 where: bonds (distance) C4'-P energy: -24.556 bonds (distance) P-C4' energy: -26.977 flat angles C4'-P-C4' energy: -32.542 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -511.657125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.657125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.995130 (E_RNA) where: Base-Base interactions energy: -384.704 where: short stacking energy: -145.837 Base-Backbone interact. energy: 1.797 local terms energy: -129.087616 where: bonds (distance) C4'-P energy: -17.483 bonds (distance) P-C4' energy: -27.004 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -16.682 tors. eta vs tors. theta energy: -38.477 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -502.485746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.485746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.095284 (E_RNA) where: Base-Base interactions energy: -355.091 where: short stacking energy: -132.392 Base-Backbone interact. energy: -0.609 local terms energy: -153.396086 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -33.622 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -37.928 Dist. restrs. and SS energy: 6.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -490.627129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.627129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.908144 (E_RNA) where: Base-Base interactions energy: -358.237 where: short stacking energy: -129.072 Base-Backbone interact. energy: -0.151 local terms energy: -132.520031 where: bonds (distance) C4'-P energy: -21.703 bonds (distance) P-C4' energy: -24.447 flat angles C4'-P-C4' energy: -29.105 flat angles P-C4'-P energy: -20.782 tors. eta vs tors. theta energy: -36.482 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -488.034342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.034342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.022477 (E_RNA) where: Base-Base interactions energy: -362.234 where: short stacking energy: -134.503 Base-Backbone interact. energy: -0.054 local terms energy: -129.734143 where: bonds (distance) C4'-P energy: -24.425 bonds (distance) P-C4' energy: -20.901 flat angles C4'-P-C4' energy: -26.264 flat angles P-C4'-P energy: -20.305 tors. eta vs tors. theta energy: -37.838 Dist. restrs. and SS energy: 3.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -482.664737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.664737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.558072 (E_RNA) where: Base-Base interactions energy: -357.527 where: short stacking energy: -130.092 Base-Backbone interact. energy: -0.792 local terms energy: -129.239073 where: bonds (distance) C4'-P energy: -24.984 bonds (distance) P-C4' energy: -21.635 flat angles C4'-P-C4' energy: -25.297 flat angles P-C4'-P energy: -16.305 tors. eta vs tors. theta energy: -41.018 Dist. restrs. and SS energy: 4.893 (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: 9 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -471.486281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.486281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.276870 (E_RNA) where: Base-Base interactions energy: -336.413 where: short stacking energy: -124.968 Base-Backbone interact. energy: -0.170 local terms energy: -136.694606 where: bonds (distance) C4'-P energy: -19.466 bonds (distance) P-C4' energy: -30.162 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -19.747 tors. eta vs tors. theta energy: -36.401 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -413.034996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.034996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.457438 (E_RNA) where: Base-Base interactions energy: -313.383 where: short stacking energy: -107.203 Base-Backbone interact. energy: -0.365 local terms energy: -103.708923 where: bonds (distance) C4'-P energy: -19.099 bonds (distance) P-C4' energy: -20.940 flat angles C4'-P-C4' energy: -13.605 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -29.319 Dist. restrs. and SS energy: 4.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -551.015874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.015874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.537551 (E_RNA) where: Base-Base interactions energy: -388.742 where: short stacking energy: -149.792 Base-Backbone interact. energy: 0.358 local terms energy: -163.153013 where: bonds (distance) C4'-P energy: -29.353 bonds (distance) P-C4' energy: -31.369 flat angles C4'-P-C4' energy: -34.541 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -43.169 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: 2, replica: 4 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -569.906519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.906519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.460444 (E_RNA) where: Base-Base interactions energy: -400.007 where: short stacking energy: -150.439 Base-Backbone interact. energy: -0.002 local terms energy: -171.269227 where: bonds (distance) C4'-P energy: -29.953 bonds (distance) P-C4' energy: -27.416 flat angles C4'-P-C4' energy: -34.405 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.818 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -558.787640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.787640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.960623 (E_RNA) where: Base-Base interactions energy: -401.548 where: short stacking energy: -155.901 Base-Backbone interact. energy: -0.000 local terms energy: -157.412098 where: bonds (distance) C4'-P energy: -23.901 bonds (distance) P-C4' energy: -24.007 flat angles C4'-P-C4' energy: -33.841 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -50.327 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -507.922889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.922889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.238007 (E_RNA) where: Base-Base interactions energy: -369.527 where: short stacking energy: -126.806 Base-Backbone interact. energy: -0.478 local terms energy: -139.232788 where: bonds (distance) C4'-P energy: -20.228 bonds (distance) P-C4' energy: -22.886 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -38.815 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -496.475931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.475931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.836061 (E_RNA) where: Base-Base interactions energy: -364.472 where: short stacking energy: -136.395 Base-Backbone interact. energy: -0.500 local terms energy: -133.864740 where: bonds (distance) C4'-P energy: -21.622 bonds (distance) P-C4' energy: -27.061 flat angles C4'-P-C4' energy: -29.515 flat angles P-C4'-P energy: -16.863 tors. eta vs tors. theta energy: -38.803 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -514.130432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.130432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.919462 (E_RNA) where: Base-Base interactions energy: -370.293 where: short stacking energy: -136.474 Base-Backbone interact. energy: 2.442 local terms energy: -147.068699 where: bonds (distance) C4'-P energy: -27.598 bonds (distance) P-C4' energy: -24.542 flat angles C4'-P-C4' energy: -30.223 flat angles P-C4'-P energy: -25.407 tors. eta vs tors. theta energy: -39.299 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -471.711454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.711454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.001994 (E_RNA) where: Base-Base interactions energy: -345.976 where: short stacking energy: -121.121 Base-Backbone interact. energy: -0.259 local terms energy: -127.767456 where: bonds (distance) C4'-P energy: -23.655 bonds (distance) P-C4' energy: -24.450 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -20.504 tors. eta vs tors. theta energy: -34.406 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -476.770323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.770323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.154589 (E_RNA) where: Base-Base interactions energy: -354.552 where: short stacking energy: -130.190 Base-Backbone interact. energy: -1.899 local terms energy: -120.703424 where: bonds (distance) C4'-P energy: -16.019 bonds (distance) P-C4' energy: -20.646 flat angles C4'-P-C4' energy: -29.061 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -35.656 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -458.560210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.560210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.287026 (E_RNA) where: Base-Base interactions energy: -341.859 where: short stacking energy: -131.132 Base-Backbone interact. energy: 0.313 local terms energy: -119.741355 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -24.880 flat angles C4'-P-C4' energy: -18.750 flat angles P-C4'-P energy: -17.451 tors. eta vs tors. theta energy: -38.150 Dist. restrs. and SS energy: 2.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -396.545484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.545484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.374734 (E_RNA) where: Base-Base interactions energy: -284.353 where: short stacking energy: -102.587 Base-Backbone interact. energy: 0.018 local terms energy: -124.038905 where: bonds (distance) C4'-P energy: -22.815 bonds (distance) P-C4' energy: -33.381 flat angles C4'-P-C4' energy: -21.022 flat angles P-C4'-P energy: -12.874 tors. eta vs tors. theta energy: -33.947 Dist. restrs. and SS energy: 11.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -577.945120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.945120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.028680 (E_RNA) where: Base-Base interactions energy: -404.548 where: short stacking energy: -160.403 Base-Backbone interact. energy: -0.006 local terms energy: -174.107894 where: bonds (distance) C4'-P energy: -31.601 bonds (distance) P-C4' energy: -29.310 flat angles C4'-P-C4' energy: -35.502 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -50.663 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.634 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -543.821919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.821919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.299143 (E_RNA) where: Base-Base interactions energy: -388.678 where: short stacking energy: -149.380 Base-Backbone interact. energy: -0.158 local terms energy: -155.463133 where: bonds (distance) C4'-P energy: -34.184 bonds (distance) P-C4' energy: -26.823 flat angles C4'-P-C4' energy: -33.308 flat angles P-C4'-P energy: -19.283 tors. eta vs tors. theta energy: -41.866 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: 224 Temperature: 1.000000 Total energy: -560.195750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.195750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.503436 (E_RNA) where: Base-Base interactions energy: -402.452 where: short stacking energy: -155.416 Base-Backbone interact. energy: -0.001 local terms energy: -158.050414 where: bonds (distance) C4'-P energy: -22.326 bonds (distance) P-C4' energy: -30.137 flat angles C4'-P-C4' energy: -31.589 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.370 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -508.855729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.855729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.826613 (E_RNA) where: Base-Base interactions energy: -362.689 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.327 local terms energy: -146.810873 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -23.173 tors. eta vs tors. theta energy: -38.460 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -525.002994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.002994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.569202 (E_RNA) where: Base-Base interactions energy: -386.474 where: short stacking energy: -141.843 Base-Backbone interact. energy: 1.417 local terms energy: -140.511487 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -28.297 flat angles P-C4'-P energy: -14.818 tors. eta vs tors. theta energy: -43.029 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -494.219007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.219007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.010329 (E_RNA) where: Base-Base interactions energy: -365.214 where: short stacking energy: -136.278 Base-Backbone interact. energy: 1.256 local terms energy: -133.051964 where: bonds (distance) C4'-P energy: -21.487 bonds (distance) P-C4' energy: -28.437 flat angles C4'-P-C4' energy: -29.366 flat angles P-C4'-P energy: -15.353 tors. eta vs tors. theta energy: -38.410 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -479.867658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.867658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.914253 (E_RNA) where: Base-Base interactions energy: -340.218 where: short stacking energy: -125.937 Base-Backbone interact. energy: 0.755 local terms energy: -144.451302 where: bonds (distance) C4'-P energy: -24.183 bonds (distance) P-C4' energy: -27.948 flat angles C4'-P-C4' energy: -26.479 flat angles P-C4'-P energy: -24.139 tors. eta vs tors. theta energy: -41.701 Dist. restrs. and SS energy: 4.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -466.944273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.944273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.309539 (E_RNA) where: Base-Base interactions energy: -345.111 where: short stacking energy: -133.809 Base-Backbone interact. energy: -1.043 local terms energy: -127.156502 where: bonds (distance) C4'-P energy: -25.543 bonds (distance) P-C4' energy: -21.591 flat angles C4'-P-C4' energy: -23.823 flat angles P-C4'-P energy: -18.805 tors. eta vs tors. theta energy: -37.394 Dist. restrs. and SS energy: 6.365 (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: 224 Temperature: 1.300000 Total energy: -462.593297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.593297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.177381 (E_RNA) where: Base-Base interactions energy: -346.881 where: short stacking energy: -120.997 Base-Backbone interact. energy: -0.952 local terms energy: -118.344399 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -21.763 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -6.613 tors. eta vs tors. theta energy: -39.269 Dist. restrs. and SS energy: 3.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -392.271444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.271444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.562923 (E_RNA) where: Base-Base interactions energy: -287.756 where: short stacking energy: -101.374 Base-Backbone interact. energy: 1.720 local terms energy: -115.526841 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -23.533 flat angles C4'-P-C4' energy: -24.085 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -27.883 Dist. restrs. and SS energy: 9.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -569.400306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.400306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.743144 (E_RNA) where: Base-Base interactions energy: -404.187 where: short stacking energy: -157.643 Base-Backbone interact. energy: 0.231 local terms energy: -166.162970 where: bonds (distance) C4'-P energy: -31.301 bonds (distance) P-C4' energy: -27.604 flat angles C4'-P-C4' energy: -33.313 flat angles P-C4'-P energy: -23.630 tors. eta vs tors. theta energy: -50.314 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.376 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -566.470364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.470364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.594518 (E_RNA) where: Base-Base interactions energy: -402.968 where: short stacking energy: -157.535 Base-Backbone interact. energy: -0.001 local terms energy: -163.625545 where: bonds (distance) C4'-P energy: -25.725 bonds (distance) P-C4' energy: -29.872 flat angles C4'-P-C4' energy: -30.478 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -540.486655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.486655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.057147 (E_RNA) where: Base-Base interactions energy: -387.168 where: short stacking energy: -146.409 Base-Backbone interact. energy: -0.320 local terms energy: -153.569795 where: bonds (distance) C4'-P energy: -24.314 bonds (distance) P-C4' energy: -28.582 flat angles C4'-P-C4' energy: -31.421 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -42.040 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: 4, replica: 5 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -504.777717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.777717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.756175 (E_RNA) where: Base-Base interactions energy: -360.091 where: short stacking energy: -128.351 Base-Backbone interact. energy: 0.072 local terms energy: -145.737687 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -25.514 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -19.845 tors. eta vs tors. theta energy: -41.013 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -522.267874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.267874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.638500 (E_RNA) where: Base-Base interactions energy: -380.294 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.868 local terms energy: -141.476850 where: bonds (distance) C4'-P energy: -24.107 bonds (distance) P-C4' energy: -21.745 flat angles C4'-P-C4' energy: -35.015 flat angles P-C4'-P energy: -19.923 tors. eta vs tors. theta energy: -40.688 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -479.889348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.889348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.230474 (E_RNA) where: Base-Base interactions energy: -358.814 where: short stacking energy: -129.518 Base-Backbone interact. energy: 0.090 local terms energy: -127.506894 where: bonds (distance) C4'-P energy: -21.083 bonds (distance) P-C4' energy: -19.751 flat angles C4'-P-C4' energy: -24.433 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -38.235 Dist. restrs. and SS energy: 6.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -486.618128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.618128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.924631 (E_RNA) where: Base-Base interactions energy: -336.583 where: short stacking energy: -129.327 Base-Backbone interact. energy: 1.605 local terms energy: -152.945972 where: bonds (distance) C4'-P energy: -29.013 bonds (distance) P-C4' energy: -31.475 flat angles C4'-P-C4' energy: -32.277 flat angles P-C4'-P energy: -22.680 tors. eta vs tors. theta energy: -37.502 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -471.273859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.273859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.320830 (E_RNA) where: Base-Base interactions energy: -353.381 where: short stacking energy: -129.385 Base-Backbone interact. energy: -0.975 local terms energy: -125.964880 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -22.397 flat angles C4'-P-C4' energy: -26.105 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -35.793 Dist. restrs. and SS energy: 9.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -471.741056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.741056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.837748 (E_RNA) where: Base-Base interactions energy: -345.302 where: short stacking energy: -118.949 Base-Backbone interact. energy: 1.181 local terms energy: -129.717040 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -26.007 flat angles C4'-P-C4' energy: -25.887 flat angles P-C4'-P energy: -15.838 tors. eta vs tors. theta energy: -39.259 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -362.679704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.679704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.489614 (E_RNA) where: Base-Base interactions energy: -255.830 where: short stacking energy: -86.238 Base-Backbone interact. energy: 1.369 local terms energy: -117.028500 where: bonds (distance) C4'-P energy: -24.097 bonds (distance) P-C4' energy: -29.943 flat angles C4'-P-C4' energy: -17.624 flat angles P-C4'-P energy: -19.372 tors. eta vs tors. theta energy: -25.993 Dist. restrs. and SS energy: 8.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -564.023931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.023931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.580339 (E_RNA) where: Base-Base interactions energy: -397.442 where: short stacking energy: -152.933 Base-Backbone interact. energy: -0.001 local terms energy: -167.137493 where: bonds (distance) C4'-P energy: -30.480 bonds (distance) P-C4' energy: -33.307 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -27.016 tors. eta vs tors. theta energy: -50.386 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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -562.799582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.799582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.280126 (E_RNA) where: Base-Base interactions energy: -400.223 where: short stacking energy: -154.923 Base-Backbone interact. energy: -0.001 local terms energy: -163.056337 where: bonds (distance) C4'-P energy: -19.868 bonds (distance) P-C4' energy: -32.839 flat angles C4'-P-C4' energy: -33.333 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -49.708 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -527.703555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.703555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.054674 (E_RNA) where: Base-Base interactions energy: -383.935 where: short stacking energy: -141.659 Base-Backbone interact. energy: -0.349 local terms energy: -144.770633 where: bonds (distance) C4'-P energy: -27.224 bonds (distance) P-C4' energy: -27.408 flat angles C4'-P-C4' energy: -28.249 flat angles P-C4'-P energy: -19.038 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -504.990212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.990212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.064205 (E_RNA) where: Base-Base interactions energy: -354.209 where: short stacking energy: -131.186 Base-Backbone interact. energy: -1.933 local terms energy: -149.922745 where: bonds (distance) C4'-P energy: -23.000 bonds (distance) P-C4' energy: -30.285 flat angles C4'-P-C4' energy: -31.575 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -39.182 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: 226 Temperature: 1.100000 Total energy: -515.856350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.856350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.221033 (E_RNA) where: Base-Base interactions energy: -378.110 where: short stacking energy: -140.793 Base-Backbone interact. energy: -0.349 local terms energy: -137.761771 where: bonds (distance) C4'-P energy: -27.369 bonds (distance) P-C4' energy: -27.006 flat angles C4'-P-C4' energy: -30.048 flat angles P-C4'-P energy: -11.294 tors. eta vs tors. theta energy: -42.044 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: 8 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -494.516430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.516430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.625093 (E_RNA) where: Base-Base interactions energy: -353.417 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.857 local terms energy: -143.350768 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -26.106 flat angles C4'-P-C4' energy: -26.929 flat angles P-C4'-P energy: -21.285 tors. eta vs tors. theta energy: -40.490 Dist. restrs. and SS energy: 3.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -484.281101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.281101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.958904 (E_RNA) where: Base-Base interactions energy: -356.799 where: short stacking energy: -128.896 Base-Backbone interact. energy: -0.237 local terms energy: -127.922475 where: bonds (distance) C4'-P energy: -23.008 bonds (distance) P-C4' energy: -21.359 flat angles C4'-P-C4' energy: -24.297 flat angles P-C4'-P energy: -19.944 tors. eta vs tors. theta energy: -39.314 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -463.134430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.134430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.776513 (E_RNA) where: Base-Base interactions energy: -340.899 where: short stacking energy: -124.329 Base-Backbone interact. energy: -0.271 local terms energy: -126.606147 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -26.178 flat angles P-C4'-P energy: -13.295 tors. eta vs tors. theta energy: -37.393 Dist. restrs. and SS energy: 4.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -466.561707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.561707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.367830 (E_RNA) where: Base-Base interactions energy: -340.958 where: short stacking energy: -124.094 Base-Backbone interact. energy: -0.078 local terms energy: -128.331555 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -16.421 tors. eta vs tors. theta energy: -37.764 Dist. restrs. and SS energy: 2.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -365.737633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.737633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.514333 (E_RNA) where: Base-Base interactions energy: -256.201 where: short stacking energy: -101.708 Base-Backbone interact. energy: -1.430 local terms energy: -122.882767 where: bonds (distance) C4'-P energy: -24.040 bonds (distance) P-C4' energy: -22.307 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -15.843 tors. eta vs tors. theta energy: -31.459 Dist. restrs. and SS energy: 14.777 (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: 4 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -561.978296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.978296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.241338 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -154.069 Base-Backbone interact. energy: -0.001 local terms energy: -160.583627 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -30.628 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.181 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: 227 Temperature: 0.950000 Total energy: -559.896875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.896875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.520038 (E_RNA) where: Base-Base interactions energy: -397.628 where: short stacking energy: -153.378 Base-Backbone interact. energy: -0.001 local terms energy: -162.890951 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -30.661 flat angles C4'-P-C4' energy: -34.863 flat angles P-C4'-P energy: -21.605 tors. eta vs tors. theta energy: -51.929 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: 3, replica: 6 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -531.622706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.622706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.123191 (E_RNA) where: Base-Base interactions energy: -385.681 where: short stacking energy: -149.287 Base-Backbone interact. energy: 1.204 local terms energy: -147.646016 where: bonds (distance) C4'-P energy: -23.074 bonds (distance) P-C4' energy: -31.097 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -41.735 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: 4, replica: 3 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -524.658138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.658138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.226795 (E_RNA) where: Base-Base interactions energy: -379.789 where: short stacking energy: -138.566 Base-Backbone interact. energy: -0.021 local terms energy: -145.416071 where: bonds (distance) C4'-P energy: -21.159 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -29.196 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -42.428 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: 5 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -503.455922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.455922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.115385 (E_RNA) where: Base-Base interactions energy: -361.458 where: short stacking energy: -132.323 Base-Backbone interact. energy: 1.660 local terms energy: -144.318145 where: bonds (distance) C4'-P energy: -22.766 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.425 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -38.299 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: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -484.159906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.159906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.878382 (E_RNA) where: Base-Base interactions energy: -356.560 where: short stacking energy: -125.734 Base-Backbone interact. energy: 2.153 local terms energy: -130.470995 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -27.732 flat angles C4'-P-C4' energy: -28.834 flat angles P-C4'-P energy: -21.544 tors. eta vs tors. theta energy: -36.050 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -479.622182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.622182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.068327 (E_RNA) where: Base-Base interactions energy: -346.191 where: short stacking energy: -130.528 Base-Backbone interact. energy: -0.893 local terms energy: -137.984253 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -23.706 flat angles C4'-P-C4' energy: -25.319 flat angles P-C4'-P energy: -17.836 tors. eta vs tors. theta energy: -42.197 Dist. restrs. and SS energy: 5.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -463.318829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.318829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.229244 (E_RNA) where: Base-Base interactions energy: -350.757 where: short stacking energy: -131.383 Base-Backbone interact. energy: 0.429 local terms energy: -113.901477 where: bonds (distance) C4'-P energy: -13.410 bonds (distance) P-C4' energy: -25.119 flat angles C4'-P-C4' energy: -30.801 flat angles P-C4'-P energy: -7.075 tors. eta vs tors. theta energy: -37.496 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: 9, replica: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -458.864827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.864827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.791748 (E_RNA) where: Base-Base interactions energy: -345.744 where: short stacking energy: -123.726 Base-Backbone interact. energy: -0.561 local terms energy: -114.487178 where: bonds (distance) C4'-P energy: -24.951 bonds (distance) P-C4' energy: -23.969 flat angles C4'-P-C4' energy: -16.745 flat angles P-C4'-P energy: -12.698 tors. eta vs tors. theta energy: -36.125 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -380.248346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.248346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.367242 (E_RNA) where: Base-Base interactions energy: -280.575 where: short stacking energy: -100.350 Base-Backbone interact. energy: 0.125 local terms energy: -102.916942 where: bonds (distance) C4'-P energy: -17.268 bonds (distance) P-C4' energy: -21.772 flat angles C4'-P-C4' energy: -21.153 flat angles P-C4'-P energy: -14.999 tors. eta vs tors. theta energy: -27.725 Dist. restrs. and SS energy: 3.119 (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: 228 Temperature: 0.900000 Total energy: -575.195669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.195669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.561637 (E_RNA) where: Base-Base interactions energy: -408.624 where: short stacking energy: -164.550 Base-Backbone interact. energy: -0.001 local terms energy: -166.935995 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -24.561 flat angles C4'-P-C4' energy: -34.025 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -51.480 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -557.021197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.021197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.512283 (E_RNA) where: Base-Base interactions energy: -403.960 where: short stacking energy: -157.166 Base-Backbone interact. energy: -0.018 local terms energy: -154.125632 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -25.856 flat angles C4'-P-C4' energy: -32.819 flat angles P-C4'-P energy: -19.015 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.591 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -541.249607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.249607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.414384 (E_RNA) where: Base-Base interactions energy: -390.336 where: short stacking energy: -146.133 Base-Backbone interact. energy: -0.054 local terms energy: -151.024246 where: bonds (distance) C4'-P energy: -26.014 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -44.046 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -534.052252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.052252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.097485 (E_RNA) where: Base-Base interactions energy: -380.568 where: short stacking energy: -146.152 Base-Backbone interact. energy: -0.128 local terms energy: -153.401962 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -26.172 flat angles C4'-P-C4' energy: -30.515 flat angles P-C4'-P energy: -23.046 tors. eta vs tors. theta energy: -43.865 Dist. restrs. and SS energy: 0.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -498.744521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.744521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.114176 (E_RNA) where: Base-Base interactions energy: -368.742 where: short stacking energy: -138.545 Base-Backbone interact. energy: -0.261 local terms energy: -130.110980 where: bonds (distance) C4'-P energy: -22.073 bonds (distance) P-C4' energy: -19.295 flat angles C4'-P-C4' energy: -30.594 flat angles P-C4'-P energy: -19.949 tors. eta vs tors. theta energy: -38.200 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: 10 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -481.536992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.536992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.887973 (E_RNA) where: Base-Base interactions energy: -352.028 where: short stacking energy: -119.248 Base-Backbone interact. energy: -0.714 local terms energy: -130.145935 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -16.216 flat angles C4'-P-C4' energy: -28.882 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -37.015 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -476.603661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.603661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.672409 (E_RNA) where: Base-Base interactions energy: -350.744 where: short stacking energy: -129.623 Base-Backbone interact. energy: 3.327 local terms energy: -132.254982 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -21.560 flat angles C4'-P-C4' energy: -22.871 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -39.774 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: 8, replica: 8 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -480.941418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.941418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.376985 (E_RNA) where: Base-Base interactions energy: -353.008 where: short stacking energy: -123.724 Base-Backbone interact. energy: -0.898 local terms energy: -130.470988 where: bonds (distance) C4'-P energy: -21.971 bonds (distance) P-C4' energy: -25.092 flat angles C4'-P-C4' energy: -25.680 flat angles P-C4'-P energy: -20.098 tors. eta vs tors. theta energy: -37.630 Dist. restrs. and SS energy: 3.436 (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: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -461.723753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.723753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.303656 (E_RNA) where: Base-Base interactions energy: -344.012 where: short stacking energy: -121.514 Base-Backbone interact. energy: 4.690 local terms energy: -125.980941 where: bonds (distance) C4'-P energy: -20.267 bonds (distance) P-C4' energy: -23.762 flat angles C4'-P-C4' energy: -22.369 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -37.312 Dist. restrs. and SS energy: 3.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -362.865496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.865496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.917748 (E_RNA) where: Base-Base interactions energy: -263.851 where: short stacking energy: -90.788 Base-Backbone interact. energy: 4.822 local terms energy: -108.889331 where: bonds (distance) C4'-P energy: -27.869 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -19.335 flat angles P-C4'-P energy: -13.906 tors. eta vs tors. theta energy: -21.142 Dist. restrs. and SS energy: 5.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -576.103335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.103335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.182907 (E_RNA) where: Base-Base interactions energy: -409.739 where: short stacking energy: -160.798 Base-Backbone interact. energy: -0.001 local terms energy: -166.442556 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -28.141 flat angles C4'-P-C4' energy: -32.903 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -52.192 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -548.535342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.535342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.850662 (E_RNA) where: Base-Base interactions energy: -392.718 where: short stacking energy: -147.132 Base-Backbone interact. energy: -0.031 local terms energy: -156.101808 where: bonds (distance) C4'-P energy: -26.936 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.314 tors. eta vs tors. theta energy: -44.694 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -555.272070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.272070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.844718 (E_RNA) where: Base-Base interactions energy: -394.860 where: short stacking energy: -156.627 Base-Backbone interact. energy: -0.003 local terms energy: -162.128697 where: bonds (distance) C4'-P energy: -27.191 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -33.397 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -50.674 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.147 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -513.574312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.574312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.449043 (E_RNA) where: Base-Base interactions energy: -367.179 where: short stacking energy: -141.005 Base-Backbone interact. energy: -1.341 local terms energy: -146.928627 where: bonds (distance) C4'-P energy: -24.381 bonds (distance) P-C4' energy: -26.947 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -44.044 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -509.778792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.778792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.155529 (E_RNA) where: Base-Base interactions energy: -372.033 where: short stacking energy: -137.783 Base-Backbone interact. energy: 2.718 local terms energy: -140.841064 where: bonds (distance) C4'-P energy: -24.452 bonds (distance) P-C4' energy: -25.595 flat angles C4'-P-C4' energy: -32.280 flat angles P-C4'-P energy: -18.620 tors. eta vs tors. theta energy: -39.894 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -513.784684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.784684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.438224 (E_RNA) where: Base-Base interactions energy: -364.819 where: short stacking energy: -132.847 Base-Backbone interact. energy: 0.027 local terms energy: -149.646201 where: bonds (distance) C4'-P energy: -22.525 bonds (distance) P-C4' energy: -34.186 flat angles C4'-P-C4' energy: -28.431 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -41.769 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: 7, replica: 10 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -476.746378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.746378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.024362 (E_RNA) where: Base-Base interactions energy: -357.894 where: short stacking energy: -134.047 Base-Backbone interact. energy: 0.776 local terms energy: -122.906914 where: bonds (distance) C4'-P energy: -20.630 bonds (distance) P-C4' energy: -22.514 flat angles C4'-P-C4' energy: -27.609 flat angles P-C4'-P energy: -15.519 tors. eta vs tors. theta energy: -36.635 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: 8, replica: 7 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -492.928451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.928451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.732180 (E_RNA) where: Base-Base interactions energy: -354.630 where: short stacking energy: -116.923 Base-Backbone interact. energy: 0.991 local terms energy: -140.094122 where: bonds (distance) C4'-P energy: -23.674 bonds (distance) P-C4' energy: -27.018 flat angles C4'-P-C4' energy: -30.505 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: -37.661 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -471.751818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.751818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.435269 (E_RNA) where: Base-Base interactions energy: -342.445 where: short stacking energy: -127.731 Base-Backbone interact. energy: -0.833 local terms energy: -130.156924 where: bonds (distance) C4'-P energy: -23.803 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -26.017 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -36.149 Dist. restrs. and SS energy: 1.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -379.501473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.501473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.265016 (E_RNA) where: Base-Base interactions energy: -277.438 where: short stacking energy: -102.223 Base-Backbone interact. energy: -1.459 local terms energy: -113.367965 where: bonds (distance) C4'-P energy: -24.219 bonds (distance) P-C4' energy: -22.577 flat angles C4'-P-C4' energy: -23.367 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -29.527 Dist. restrs. and SS energy: 12.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -571.357641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.357641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.689783 (E_RNA) where: Base-Base interactions energy: -412.656 where: short stacking energy: -160.210 Base-Backbone interact. energy: -0.045 local terms energy: -158.988726 where: bonds (distance) C4'-P energy: -25.247 bonds (distance) P-C4' energy: -22.817 flat angles C4'-P-C4' energy: -33.382 flat angles P-C4'-P energy: -25.950 tors. eta vs tors. theta energy: -51.593 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -545.388676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.388676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.556797 (E_RNA) where: Base-Base interactions energy: -393.653 where: short stacking energy: -152.658 Base-Backbone interact. energy: 0.302 local terms energy: -152.205240 where: bonds (distance) C4'-P energy: -27.125 bonds (distance) P-C4' energy: -28.874 flat angles C4'-P-C4' energy: -33.393 flat angles P-C4'-P energy: -19.493 tors. eta vs tors. theta energy: -43.321 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: 230 Temperature: 1.000000 Total energy: -558.991471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.991471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.247557 (E_RNA) where: Base-Base interactions energy: -396.588 where: short stacking energy: -151.950 Base-Backbone interact. energy: -0.001 local terms energy: -163.264751 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -30.988 flat angles C4'-P-C4' energy: -35.404 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -49.980 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.606 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -509.342981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.342981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.022509 (E_RNA) where: Base-Base interactions energy: -369.734 where: short stacking energy: -132.711 Base-Backbone interact. energy: 4.445 local terms energy: -144.734165 where: bonds (distance) C4'-P energy: -23.736 bonds (distance) P-C4' energy: -32.608 flat angles C4'-P-C4' energy: -28.986 flat angles P-C4'-P energy: -18.758 tors. eta vs tors. theta energy: -40.646 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -489.417045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.417045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.924802 (E_RNA) where: Base-Base interactions energy: -359.765 where: short stacking energy: -133.983 Base-Backbone interact. energy: -1.614 local terms energy: -133.546664 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -22.126 flat angles C4'-P-C4' energy: -26.958 flat angles P-C4'-P energy: -18.441 tors. eta vs tors. theta energy: -43.463 Dist. restrs. and SS energy: 5.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -508.577034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.577034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.101473 (E_RNA) where: Base-Base interactions energy: -368.686 where: short stacking energy: -137.377 Base-Backbone interact. energy: 4.415 local terms energy: -144.830499 where: bonds (distance) C4'-P energy: -22.526 bonds (distance) P-C4' energy: -30.382 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -21.114 tors. eta vs tors. theta energy: -42.230 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -496.131309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.131309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.094896 (E_RNA) where: Base-Base interactions energy: -371.272 where: short stacking energy: -133.805 Base-Backbone interact. energy: -0.285 local terms energy: -125.537614 where: bonds (distance) C4'-P energy: -22.015 bonds (distance) P-C4' energy: -15.702 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -39.167 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -460.367468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.367468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.300562 (E_RNA) where: Base-Base interactions energy: -332.388 where: short stacking energy: -120.782 Base-Backbone interact. energy: 0.461 local terms energy: -131.373132 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -24.949 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -17.381 tors. eta vs tors. theta energy: -38.814 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: 9, replica: 8 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -450.210340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.210340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.368052 (E_RNA) where: Base-Base interactions energy: -328.778 where: short stacking energy: -110.782 Base-Backbone interact. energy: -1.319 local terms energy: -127.454295 where: bonds (distance) C4'-P energy: -23.875 bonds (distance) P-C4' energy: -25.054 flat angles C4'-P-C4' energy: -29.099 flat angles P-C4'-P energy: -14.268 tors. eta vs tors. theta energy: -35.158 Dist. restrs. and SS energy: 7.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.184 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -371.964720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.964720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.383523 (E_RNA) where: Base-Base interactions energy: -270.043 where: short stacking energy: -92.807 Base-Backbone interact. energy: -0.113 local terms energy: -111.227517 where: bonds (distance) C4'-P energy: -20.281 bonds (distance) P-C4' energy: -25.815 flat angles C4'-P-C4' energy: -24.625 flat angles P-C4'-P energy: -12.586 tors. eta vs tors. theta energy: -27.921 Dist. restrs. and SS energy: 9.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -571.507245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.507245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.958572 (E_RNA) where: Base-Base interactions energy: -399.242 where: short stacking energy: -160.124 Base-Backbone interact. energy: -0.057 local terms energy: -172.658951 where: bonds (distance) C4'-P energy: -31.106 bonds (distance) P-C4' energy: -29.192 flat angles C4'-P-C4' energy: -36.255 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -50.663 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: 4 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -558.882600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.882600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.533360 (E_RNA) where: Base-Base interactions energy: -410.139 where: short stacking energy: -161.118 Base-Backbone interact. energy: -0.293 local terms energy: -149.102195 where: bonds (distance) C4'-P energy: -23.312 bonds (distance) P-C4' energy: -22.279 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -21.837 tors. eta vs tors. theta energy: -49.841 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -539.341717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.341717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.804769 (E_RNA) where: Base-Base interactions energy: -388.177 where: short stacking energy: -145.569 Base-Backbone interact. energy: -0.400 local terms energy: -151.228261 where: bonds (distance) C4'-P energy: -21.900 bonds (distance) P-C4' energy: -27.290 flat angles C4'-P-C4' energy: -33.276 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -43.420 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: 5 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -522.138029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.138029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.671086 (E_RNA) where: Base-Base interactions energy: -368.488 where: short stacking energy: -138.151 Base-Backbone interact. energy: -0.631 local terms energy: -153.552150 where: bonds (distance) C4'-P energy: -26.852 bonds (distance) P-C4' energy: -30.114 flat angles C4'-P-C4' energy: -30.662 flat angles P-C4'-P energy: -24.795 tors. eta vs tors. theta energy: -41.129 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -501.491031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.491031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.408782 (E_RNA) where: Base-Base interactions energy: -365.624 where: short stacking energy: -134.318 Base-Backbone interact. energy: 0.345 local terms energy: -138.775049 where: bonds (distance) C4'-P energy: -24.421 bonds (distance) P-C4' energy: -28.161 flat angles C4'-P-C4' energy: -28.254 flat angles P-C4'-P energy: -17.229 tors. eta vs tors. theta energy: -40.712 Dist. restrs. and SS energy: 1.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.645 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -509.476897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.476897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.914876 (E_RNA) where: Base-Base interactions energy: -379.008 where: short stacking energy: -137.592 Base-Backbone interact. energy: 6.211 local terms energy: -137.118412 where: bonds (distance) C4'-P energy: -24.839 bonds (distance) P-C4' energy: -21.313 flat angles C4'-P-C4' energy: -29.901 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: -41.461 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -493.872907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.872907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.998238 (E_RNA) where: Base-Base interactions energy: -358.698 where: short stacking energy: -127.164 Base-Backbone interact. energy: 1.307 local terms energy: -139.608017 where: bonds (distance) C4'-P energy: -26.422 bonds (distance) P-C4' energy: -25.332 flat angles C4'-P-C4' energy: -24.472 flat angles P-C4'-P energy: -24.713 tors. eta vs tors. theta energy: -38.670 Dist. restrs. and SS energy: 3.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -478.042076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.042076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.876415 (E_RNA) where: Base-Base interactions energy: -354.155 where: short stacking energy: -129.245 Base-Backbone interact. energy: 0.680 local terms energy: -125.400725 where: bonds (distance) C4'-P energy: -19.884 bonds (distance) P-C4' energy: -22.383 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -14.044 tors. eta vs tors. theta energy: -36.793 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: 9, replica: 10 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -450.569403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.569403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.212101 (E_RNA) where: Base-Base interactions energy: -339.911 where: short stacking energy: -121.268 Base-Backbone interact. energy: 3.821 local terms energy: -117.122079 where: bonds (distance) C4'-P energy: -19.467 bonds (distance) P-C4' energy: -22.023 flat angles C4'-P-C4' energy: -24.330 flat angles P-C4'-P energy: -15.873 tors. eta vs tors. theta energy: -35.429 Dist. restrs. and SS energy: 2.643 (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: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -375.708091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.708091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.665357 (E_RNA) where: Base-Base interactions energy: -267.054 where: short stacking energy: -102.063 Base-Backbone interact. energy: 0.523 local terms energy: -121.134549 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -23.469 flat angles C4'-P-C4' energy: -27.592 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -25.597 Dist. restrs. and SS energy: 11.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -567.783052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.783052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.097818 (E_RNA) where: Base-Base interactions energy: -402.898 where: short stacking energy: -154.801 Base-Backbone interact. energy: -0.001 local terms energy: -165.198496 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -31.960 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -49.038 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: 1 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -566.410249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.410249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.679795 (E_RNA) where: Base-Base interactions energy: -403.269 where: short stacking energy: -154.957 Base-Backbone interact. energy: -0.001 local terms energy: -163.410296 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -31.210 flat angles C4'-P-C4' energy: -32.785 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -511.261340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.261340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.730450 (E_RNA) where: Base-Base interactions energy: -367.405 where: short stacking energy: -126.799 Base-Backbone interact. energy: -1.025 local terms energy: -143.300568 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -27.115 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -39.210 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -533.594932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.594932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.063262 (E_RNA) where: Base-Base interactions energy: -376.814 where: short stacking energy: -148.880 Base-Backbone interact. energy: -0.191 local terms energy: -157.058459 where: bonds (distance) C4'-P energy: -29.906 bonds (distance) P-C4' energy: -24.205 flat angles C4'-P-C4' energy: -32.671 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -44.851 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: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -507.876838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.876838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.750494 (E_RNA) where: Base-Base interactions energy: -372.065 where: short stacking energy: -143.217 Base-Backbone interact. energy: -0.054 local terms energy: -136.631738 where: bonds (distance) C4'-P energy: -18.441 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -31.751 flat angles P-C4'-P energy: -21.595 tors. eta vs tors. theta energy: -39.731 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -493.392655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.392655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.588260 (E_RNA) where: Base-Base interactions energy: -371.658 where: short stacking energy: -137.944 Base-Backbone interact. energy: -0.104 local terms energy: -122.798459 where: bonds (distance) C4'-P energy: -11.485 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -41.865 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.972 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -478.816570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.816570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.313579 (E_RNA) where: Base-Base interactions energy: -349.453 where: short stacking energy: -121.419 Base-Backbone interact. energy: -1.295 local terms energy: -130.564983 where: bonds (distance) C4'-P energy: -23.016 bonds (distance) P-C4' energy: -20.812 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -18.653 tors. eta vs tors. theta energy: -39.084 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -471.788127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.788127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.118150 (E_RNA) where: Base-Base interactions energy: -341.146 where: short stacking energy: -124.447 Base-Backbone interact. energy: 0.911 local terms energy: -132.882709 where: bonds (distance) C4'-P energy: -26.925 bonds (distance) P-C4' energy: -22.593 flat angles C4'-P-C4' energy: -29.192 flat angles P-C4'-P energy: -14.522 tors. eta vs tors. theta energy: -39.651 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -456.496862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.496862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.725441 (E_RNA) where: Base-Base interactions energy: -331.317 where: short stacking energy: -111.428 Base-Backbone interact. energy: -1.058 local terms energy: -125.350232 where: bonds (distance) C4'-P energy: -24.163 bonds (distance) P-C4' energy: -24.153 flat angles C4'-P-C4' energy: -22.763 flat angles P-C4'-P energy: -18.203 tors. eta vs tors. theta energy: -36.068 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: 2 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -375.049703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.049703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.289910 (E_RNA) where: Base-Base interactions energy: -271.859 where: short stacking energy: -89.236 Base-Backbone interact. energy: -0.124 local terms energy: -109.306922 where: bonds (distance) C4'-P energy: -15.952 bonds (distance) P-C4' energy: -26.759 flat angles C4'-P-C4' energy: -18.987 flat angles P-C4'-P energy: -17.841 tors. eta vs tors. theta energy: -29.767 Dist. restrs. and SS energy: 6.240 (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: 233 Temperature: 0.900000 Total energy: -567.696280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.696280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.035532 (E_RNA) where: Base-Base interactions energy: -400.938 where: short stacking energy: -157.082 Base-Backbone interact. energy: -0.000 local terms energy: -167.097065 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -27.596 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -49.467 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: 233 Temperature: 0.950000 Total energy: -563.113857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.113857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.464567 (E_RNA) where: Base-Base interactions energy: -399.183 where: short stacking energy: -152.988 Base-Backbone interact. energy: -0.281 local terms energy: -164.000270 where: bonds (distance) C4'-P energy: -27.070 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -26.648 tors. eta vs tors. theta energy: -49.282 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: 5 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -510.723459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.723459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.386354 (E_RNA) where: Base-Base interactions energy: -369.164 where: short stacking energy: -138.121 Base-Backbone interact. energy: -0.015 local terms energy: -145.208059 where: bonds (distance) C4'-P energy: -22.325 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.678 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -43.499 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: 4, replica: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -535.296678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.296678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.046165 (E_RNA) where: Base-Base interactions energy: -382.323 where: short stacking energy: -148.592 Base-Backbone interact. energy: -0.208 local terms energy: -153.515530 where: bonds (distance) C4'-P energy: -26.822 bonds (distance) P-C4' energy: -27.729 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -26.842 tors. eta vs tors. theta energy: -40.830 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: 5, replica: 3 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -511.977599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.977599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.237793 (E_RNA) where: Base-Base interactions energy: -376.502 where: short stacking energy: -142.366 Base-Backbone interact. energy: -0.085 local terms energy: -135.649911 where: bonds (distance) C4'-P energy: -17.986 bonds (distance) P-C4' energy: -24.651 flat angles C4'-P-C4' energy: -31.654 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -41.777 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -500.676036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.676036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.624076 (E_RNA) where: Base-Base interactions energy: -357.775 where: short stacking energy: -127.047 Base-Backbone interact. energy: -0.666 local terms energy: -144.183316 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -25.754 flat angles C4'-P-C4' energy: -27.127 flat angles P-C4'-P energy: -22.643 tors. eta vs tors. theta energy: -40.290 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -483.715514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.715514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.397720 (E_RNA) where: Base-Base interactions energy: -348.270 where: short stacking energy: -118.845 Base-Backbone interact. energy: -0.823 local terms energy: -137.739718 where: bonds (distance) C4'-P energy: -17.433 bonds (distance) P-C4' energy: -29.326 flat angles C4'-P-C4' energy: -27.731 flat angles P-C4'-P energy: -22.164 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 2.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -461.725127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.725127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.218264 (E_RNA) where: Base-Base interactions energy: -328.079 where: short stacking energy: -120.415 Base-Backbone interact. energy: 0.802 local terms energy: -136.940860 where: bonds (distance) C4'-P energy: -25.970 bonds (distance) P-C4' energy: -28.190 flat angles C4'-P-C4' energy: -28.687 flat angles P-C4'-P energy: -19.075 tors. eta vs tors. theta energy: -35.019 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -473.277530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.277530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.758384 (E_RNA) where: Base-Base interactions energy: -353.399 where: short stacking energy: -132.264 Base-Backbone interact. energy: -0.342 local terms energy: -122.017920 where: bonds (distance) C4'-P energy: -22.502 bonds (distance) P-C4' energy: -12.712 flat angles C4'-P-C4' energy: -26.154 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -39.813 Dist. restrs. and SS energy: 2.481 (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: 2 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -369.395107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.395107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.033029 (E_RNA) where: Base-Base interactions energy: -276.773 where: short stacking energy: -93.801 Base-Backbone interact. energy: -0.155 local terms energy: -98.104922 where: bonds (distance) C4'-P energy: -23.722 bonds (distance) P-C4' energy: -15.775 flat angles C4'-P-C4' energy: -19.088 flat angles P-C4'-P energy: -12.219 tors. eta vs tors. theta energy: -27.301 Dist. restrs. and SS energy: 5.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -566.128810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.128810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.510987 (E_RNA) where: Base-Base interactions energy: -404.364 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.211 local terms energy: -161.935172 where: bonds (distance) C4'-P energy: -28.620 bonds (distance) P-C4' energy: -25.216 flat angles C4'-P-C4' energy: -33.016 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -566.448452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.448452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.938304 (E_RNA) where: Base-Base interactions energy: -408.241 where: short stacking energy: -158.046 Base-Backbone interact. energy: -0.001 local terms energy: -158.696149 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -24.966 flat angles C4'-P-C4' energy: -35.482 flat angles P-C4'-P energy: -26.704 tors. eta vs tors. theta energy: -48.804 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: 6 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -533.424932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.424932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.596126 (E_RNA) where: Base-Base interactions energy: -395.547 where: short stacking energy: -147.395 Base-Backbone interact. energy: -0.143 local terms energy: -137.906854 where: bonds (distance) C4'-P energy: -21.475 bonds (distance) P-C4' energy: -21.607 flat angles C4'-P-C4' energy: -28.704 flat angles P-C4'-P energy: -21.247 tors. eta vs tors. theta energy: -44.874 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: 5 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -497.593542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.593542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.158218 (E_RNA) where: Base-Base interactions energy: -363.878 where: short stacking energy: -130.935 Base-Backbone interact. energy: -0.998 local terms energy: -133.282373 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -30.011 flat angles P-C4'-P energy: -15.551 tors. eta vs tors. theta energy: -38.273 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: 5, replica: 3 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -527.241028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.241028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.370076 (E_RNA) where: Base-Base interactions energy: -396.555 where: short stacking energy: -145.662 Base-Backbone interact. energy: 2.087 local terms energy: -132.902264 where: bonds (distance) C4'-P energy: -19.980 bonds (distance) P-C4' energy: -22.399 flat angles C4'-P-C4' energy: -30.767 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -41.204 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -493.149669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.149669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.332033 (E_RNA) where: Base-Base interactions energy: -368.088 where: short stacking energy: -131.027 Base-Backbone interact. energy: 1.760 local terms energy: -128.003457 where: bonds (distance) C4'-P energy: -24.788 bonds (distance) P-C4' energy: -20.235 flat angles C4'-P-C4' energy: -26.953 flat angles P-C4'-P energy: -16.524 tors. eta vs tors. theta energy: -39.503 Dist. restrs. and SS energy: 1.182 (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: 9 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -486.062963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.062963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.625326 (E_RNA) where: Base-Base interactions energy: -351.657 where: short stacking energy: -131.146 Base-Backbone interact. energy: -0.585 local terms energy: -137.529739 where: bonds (distance) C4'-P energy: -16.462 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -31.346 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -40.687 Dist. restrs. and SS energy: 3.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.147 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -470.592649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.592649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.793346 (E_RNA) where: Base-Base interactions energy: -343.650 where: short stacking energy: -117.622 Base-Backbone interact. energy: -0.899 local terms energy: -128.244687 where: bonds (distance) C4'-P energy: -18.494 bonds (distance) P-C4' energy: -22.273 flat angles C4'-P-C4' energy: -26.707 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -36.895 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -443.418902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.418902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.744317 (E_RNA) where: Base-Base interactions energy: -319.944 where: short stacking energy: -111.626 Base-Backbone interact. energy: -0.072 local terms energy: -125.729003 where: bonds (distance) C4'-P energy: -22.924 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -24.771 flat angles P-C4'-P energy: -14.599 tors. eta vs tors. theta energy: -33.682 Dist. restrs. and SS energy: 2.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -350.328293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.328293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.523127 (E_RNA) where: Base-Base interactions energy: -243.810 where: short stacking energy: -85.352 Base-Backbone interact. energy: -0.185 local terms energy: -114.528003 where: bonds (distance) C4'-P energy: -29.586 bonds (distance) P-C4' energy: -22.131 flat angles C4'-P-C4' energy: -23.876 flat angles P-C4'-P energy: -13.066 tors. eta vs tors. theta energy: -25.869 Dist. restrs. and SS energy: 8.195 (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: 1 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -571.398993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.398993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.597451 (E_RNA) where: Base-Base interactions energy: -409.744 where: short stacking energy: -161.633 Base-Backbone interact. energy: -0.001 local terms energy: -161.852225 where: bonds (distance) C4'-P energy: -26.566 bonds (distance) P-C4' energy: -27.807 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -49.182 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: 4 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -568.117107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.117107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.211931 (E_RNA) where: Base-Base interactions energy: -399.818 where: short stacking energy: -155.000 Base-Backbone interact. energy: -0.001 local terms energy: -168.392998 where: bonds (distance) C4'-P energy: -28.647 bonds (distance) P-C4' energy: -28.063 flat angles C4'-P-C4' energy: -33.948 flat angles P-C4'-P energy: -24.637 tors. eta vs tors. theta energy: -53.098 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -533.748101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.748101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.073160 (E_RNA) where: Base-Base interactions energy: -388.886 where: short stacking energy: -146.839 Base-Backbone interact. energy: -0.028 local terms energy: -145.158931 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -26.202 flat angles C4'-P-C4' energy: -28.707 flat angles P-C4'-P energy: -19.516 tors. eta vs tors. theta energy: -41.684 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: 5 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -506.769875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.769875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.202524 (E_RNA) where: Base-Base interactions energy: -366.257 where: short stacking energy: -137.381 Base-Backbone interact. energy: -0.949 local terms energy: -140.996434 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -25.483 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -39.698 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: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -532.034998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.034998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.519673 (E_RNA) where: Base-Base interactions energy: -383.056 where: short stacking energy: -140.850 Base-Backbone interact. energy: 0.676 local terms energy: -150.139095 where: bonds (distance) C4'-P energy: -25.317 bonds (distance) P-C4' energy: -29.836 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -22.389 tors. eta vs tors. theta energy: -43.137 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -516.865138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.865138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.690242 (E_RNA) where: Base-Base interactions energy: -381.282 where: short stacking energy: -136.421 Base-Backbone interact. energy: 1.581 local terms energy: -137.989246 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -28.967 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -42.130 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -499.911423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.911423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.433159 (E_RNA) where: Base-Base interactions energy: -361.572 where: short stacking energy: -128.575 Base-Backbone interact. energy: -0.915 local terms energy: -138.946306 where: bonds (distance) C4'-P energy: -21.412 bonds (distance) P-C4' energy: -26.042 flat angles C4'-P-C4' energy: -30.019 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -37.851 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -482.728432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.728432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.701915 (E_RNA) where: Base-Base interactions energy: -346.080 where: short stacking energy: -122.685 Base-Backbone interact. energy: -0.535 local terms energy: -137.086355 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -24.374 flat angles C4'-P-C4' energy: -31.041 flat angles P-C4'-P energy: -19.814 tors. eta vs tors. theta energy: -37.079 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: 9, replica: 7 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -434.982865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.982865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.664548 (E_RNA) where: Base-Base interactions energy: -345.955 where: short stacking energy: -122.919 Base-Backbone interact. energy: 0.518 local terms energy: -92.227370 where: bonds (distance) C4'-P energy: -8.058 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -19.164 flat angles P-C4'-P energy: -12.175 tors. eta vs tors. theta energy: -31.438 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: 10, replica: 2 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -350.496669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.496669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.911162 (E_RNA) where: Base-Base interactions energy: -258.514 where: short stacking energy: -80.102 Base-Backbone interact. energy: 0.489 local terms energy: -102.886294 where: bonds (distance) C4'-P energy: -19.639 bonds (distance) P-C4' energy: -18.792 flat angles C4'-P-C4' energy: -21.438 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -24.041 Dist. restrs. and SS energy: 10.414 (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: 1 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -566.729661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.729661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.628488 (E_RNA) where: Base-Base interactions energy: -413.641 where: short stacking energy: -158.998 Base-Backbone interact. energy: -0.042 local terms energy: -153.945423 where: bonds (distance) C4'-P energy: -21.659 bonds (distance) P-C4' energy: -24.905 flat angles C4'-P-C4' energy: -33.184 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -51.550 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -563.921025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.921025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.537770 (E_RNA) where: Base-Base interactions energy: -394.567 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.002 local terms energy: -169.968907 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -33.045 flat angles C4'-P-C4' energy: -30.470 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -50.661 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: 3, replica: 6 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -538.006859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.006859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.366886 (E_RNA) where: Base-Base interactions energy: -389.402 where: short stacking energy: -146.872 Base-Backbone interact. energy: -0.027 local terms energy: -148.938022 where: bonds (distance) C4'-P energy: -20.786 bonds (distance) P-C4' energy: -29.984 flat angles C4'-P-C4' energy: -32.131 flat angles P-C4'-P energy: -24.803 tors. eta vs tors. theta energy: -41.234 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: 5 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -521.791206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.791206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.525591 (E_RNA) where: Base-Base interactions energy: -372.650 where: short stacking energy: -142.424 Base-Backbone interact. energy: -1.338 local terms energy: -148.536993 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -26.209 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -22.837 tors. eta vs tors. theta energy: -43.923 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -533.384160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.384160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.050679 (E_RNA) where: Base-Base interactions energy: -386.485 where: short stacking energy: -151.335 Base-Backbone interact. energy: -0.082 local terms energy: -147.483889 where: bonds (distance) C4'-P energy: -25.950 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -21.170 tors. eta vs tors. theta energy: -45.937 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: 6, replica: 8 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -491.859254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.859254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.817921 (E_RNA) where: Base-Base interactions energy: -352.165 where: short stacking energy: -124.275 Base-Backbone interact. energy: 0.430 local terms energy: -141.083169 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -20.568 flat angles C4'-P-C4' energy: -32.771 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -39.703 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -491.528252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.528252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.609985 (E_RNA) where: Base-Base interactions energy: -354.832 where: short stacking energy: -126.830 Base-Backbone interact. energy: 0.330 local terms energy: -139.108037 where: bonds (distance) C4'-P energy: -29.889 bonds (distance) P-C4' energy: -21.815 flat angles C4'-P-C4' energy: -24.710 flat angles P-C4'-P energy: -22.481 tors. eta vs tors. theta energy: -40.213 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -470.067724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.067724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.279619 (E_RNA) where: Base-Base interactions energy: -350.886 where: short stacking energy: -125.353 Base-Backbone interact. energy: 1.131 local terms energy: -122.524852 where: bonds (distance) C4'-P energy: -15.090 bonds (distance) P-C4' energy: -15.361 flat angles C4'-P-C4' energy: -28.330 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -40.014 Dist. restrs. and SS energy: 2.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -452.458948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.458948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.491334 (E_RNA) where: Base-Base interactions energy: -334.145 where: short stacking energy: -124.848 Base-Backbone interact. energy: -0.522 local terms energy: -120.824911 where: bonds (distance) C4'-P energy: -18.509 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -25.876 flat angles P-C4'-P energy: -12.844 tors. eta vs tors. theta energy: -34.152 Dist. restrs. and SS energy: 3.032 (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: 2 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -348.419024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.419024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.391806 (E_RNA) where: Base-Base interactions energy: -270.254 where: short stacking energy: -80.016 Base-Backbone interact. energy: -0.314 local terms energy: -88.824568 where: bonds (distance) C4'-P energy: -14.441 bonds (distance) P-C4' energy: -21.926 flat angles C4'-P-C4' energy: -21.649 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -18.471 Dist. restrs. and SS energy: 10.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -573.685554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.685554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.022382 (E_RNA) where: Base-Base interactions energy: -407.846 where: short stacking energy: -159.698 Base-Backbone interact. energy: -0.001 local terms energy: -166.175652 where: bonds (distance) C4'-P energy: -28.467 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -48.437 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -567.297896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.297896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.616092 (E_RNA) where: Base-Base interactions energy: -405.707 where: short stacking energy: -159.066 Base-Backbone interact. energy: -0.001 local terms energy: -161.908418 where: bonds (distance) C4'-P energy: -26.491 bonds (distance) P-C4' energy: -22.906 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -51.458 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -545.355943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.355943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.678636 (E_RNA) where: Base-Base interactions energy: -392.454 where: short stacking energy: -142.313 Base-Backbone interact. energy: 2.631 local terms energy: -155.855231 where: bonds (distance) C4'-P energy: -26.274 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -34.499 flat angles P-C4'-P energy: -24.839 tors. eta vs tors. theta energy: -43.590 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: 5 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -512.305329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.305329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.771649 (E_RNA) where: Base-Base interactions energy: -381.707 where: short stacking energy: -133.421 Base-Backbone interact. energy: 3.103 local terms energy: -134.167205 where: bonds (distance) C4'-P energy: -19.019 bonds (distance) P-C4' energy: -23.035 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -23.916 tors. eta vs tors. theta energy: -39.903 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -521.052447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.052447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.577545 (E_RNA) where: Base-Base interactions energy: -384.654 where: short stacking energy: -141.388 Base-Backbone interact. energy: 0.227 local terms energy: -137.149838 where: bonds (distance) C4'-P energy: -24.371 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -20.794 tors. eta vs tors. theta energy: -40.081 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -481.649694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.649694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.052988 (E_RNA) where: Base-Base interactions energy: -357.474 where: short stacking energy: -129.941 Base-Backbone interact. energy: 1.679 local terms energy: -127.258205 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -21.945 flat angles C4'-P-C4' energy: -24.707 flat angles P-C4'-P energy: -19.637 tors. eta vs tors. theta energy: -34.504 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: 7, replica: 8 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -474.862285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.862285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.035837 (E_RNA) where: Base-Base interactions energy: -361.256 where: short stacking energy: -122.064 Base-Backbone interact. energy: 1.932 local terms energy: -121.712163 where: bonds (distance) C4'-P energy: -22.329 bonds (distance) P-C4' energy: -18.143 flat angles C4'-P-C4' energy: -27.189 flat angles P-C4'-P energy: -17.224 tors. eta vs tors. theta energy: -36.828 Dist. restrs. and SS energy: 6.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -478.242410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.242410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.136128 (E_RNA) where: Base-Base interactions energy: -339.229 where: short stacking energy: -119.464 Base-Backbone interact. energy: -0.591 local terms energy: -141.315428 where: bonds (distance) C4'-P energy: -29.970 bonds (distance) P-C4' energy: -22.638 flat angles C4'-P-C4' energy: -30.646 flat angles P-C4'-P energy: -20.696 tors. eta vs tors. theta energy: -37.366 Dist. restrs. and SS energy: 2.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -469.353166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.353166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.438689 (E_RNA) where: Base-Base interactions energy: -338.914 where: short stacking energy: -117.788 Base-Backbone interact. energy: 2.369 local terms energy: -136.893613 where: bonds (distance) C4'-P energy: -26.395 bonds (distance) P-C4' energy: -26.182 flat angles C4'-P-C4' energy: -31.698 flat angles P-C4'-P energy: -15.345 tors. eta vs tors. theta energy: -37.274 Dist. restrs. and SS energy: 4.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -323.929431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.929431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.347615 (E_RNA) where: Base-Base interactions energy: -229.246 where: short stacking energy: -77.590 Base-Backbone interact. energy: 1.331 local terms energy: -108.827175 where: bonds (distance) C4'-P energy: -24.409 bonds (distance) P-C4' energy: -20.300 flat angles C4'-P-C4' energy: -27.168 flat angles P-C4'-P energy: -10.950 tors. eta vs tors. theta energy: -26.001 Dist. restrs. and SS energy: 12.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.394 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -571.811881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.811881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.954258 (E_RNA) where: Base-Base interactions energy: -403.474 where: short stacking energy: -158.378 Base-Backbone interact. energy: -0.239 local terms energy: -168.241156 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -35.027 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -571.030168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.030168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.183739 (E_RNA) where: Base-Base interactions energy: -404.210 where: short stacking energy: -154.035 Base-Backbone interact. energy: -0.001 local terms energy: -166.973433 where: bonds (distance) C4'-P energy: -31.690 bonds (distance) P-C4' energy: -32.783 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -49.849 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: 238 Temperature: 1.000000 Total energy: -545.358401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.358401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.701365 (E_RNA) where: Base-Base interactions energy: -389.845 where: short stacking energy: -149.242 Base-Backbone interact. energy: -0.094 local terms energy: -155.762043 where: bonds (distance) C4'-P energy: -27.430 bonds (distance) P-C4' energy: -28.049 flat angles C4'-P-C4' energy: -32.523 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -44.719 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: 5 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -515.542175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.542175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.386276 (E_RNA) where: Base-Base interactions energy: -362.886 where: short stacking energy: -131.843 Base-Backbone interact. energy: 1.523 local terms energy: -155.023264 where: bonds (distance) C4'-P energy: -25.704 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -44.784 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -516.729200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.729200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.193693 (E_RNA) where: Base-Base interactions energy: -375.603 where: short stacking energy: -141.382 Base-Backbone interact. energy: 2.065 local terms energy: -143.655601 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -27.562 flat angles C4'-P-C4' energy: -31.383 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -41.535 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: 238 Temperature: 1.150000 Total energy: -516.429220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.429220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.163178 (E_RNA) where: Base-Base interactions energy: -370.490 where: short stacking energy: -140.779 Base-Backbone interact. energy: 0.409 local terms energy: -147.082143 where: bonds (distance) C4'-P energy: -30.237 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -27.410 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -467.664628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.664628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.625365 (E_RNA) where: Base-Base interactions energy: -338.895 where: short stacking energy: -123.641 Base-Backbone interact. energy: -0.231 local terms energy: -132.499554 where: bonds (distance) C4'-P energy: -20.712 bonds (distance) P-C4' energy: -29.633 flat angles C4'-P-C4' energy: -25.425 flat angles P-C4'-P energy: -19.067 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 3.961 (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: 10 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -466.770749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.770749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.514079 (E_RNA) where: Base-Base interactions energy: -344.417 where: short stacking energy: -117.621 Base-Backbone interact. energy: 2.731 local terms energy: -125.828089 where: bonds (distance) C4'-P energy: -21.738 bonds (distance) P-C4' energy: -20.574 flat angles C4'-P-C4' energy: -23.179 flat angles P-C4'-P energy: -20.138 tors. eta vs tors. theta energy: -40.200 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -455.895633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.895633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.957009 (E_RNA) where: Base-Base interactions energy: -326.249 where: short stacking energy: -118.297 Base-Backbone interact. energy: -0.724 local terms energy: -130.984540 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -26.114 flat angles P-C4'-P energy: -20.124 tors. eta vs tors. theta energy: -35.536 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: 2 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -342.566528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.566528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.676449 (E_RNA) where: Base-Base interactions energy: -256.393 where: short stacking energy: -100.905 Base-Backbone interact. energy: 0.779 local terms energy: -112.062450 where: bonds (distance) C4'-P energy: -19.002 bonds (distance) P-C4' energy: -29.239 flat angles C4'-P-C4' energy: -29.273 flat angles P-C4'-P energy: -6.147 tors. eta vs tors. theta energy: -28.401 Dist. restrs. and SS energy: 25.110 (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: 1 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -568.920402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.920402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.131118 (E_RNA) where: Base-Base interactions energy: -411.618 where: short stacking energy: -159.100 Base-Backbone interact. energy: -0.041 local terms energy: -157.472372 where: bonds (distance) C4'-P energy: -23.731 bonds (distance) P-C4' energy: -22.898 flat angles C4'-P-C4' energy: -35.730 flat angles P-C4'-P energy: -23.826 tors. eta vs tors. theta energy: -51.287 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -572.665067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.665067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.934714 (E_RNA) where: Base-Base interactions energy: -409.124 where: short stacking energy: -160.094 Base-Backbone interact. energy: -0.002 local terms energy: -163.809423 where: bonds (distance) C4'-P energy: -27.808 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -30.082 flat angles P-C4'-P energy: -28.011 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -536.377418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.377418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.997956 (E_RNA) where: Base-Base interactions energy: -386.874 where: short stacking energy: -148.441 Base-Backbone interact. energy: 1.772 local terms energy: -151.896547 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -21.489 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -23.612 tors. eta vs tors. theta energy: -47.012 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -518.895292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.895292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.589242 (E_RNA) where: Base-Base interactions energy: -377.814 where: short stacking energy: -140.211 Base-Backbone interact. energy: -0.770 local terms energy: -142.131823 where: bonds (distance) C4'-P energy: -25.282 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -38.773 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.127 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -517.013930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.013930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.504401 (E_RNA) where: Base-Base interactions energy: -370.703 where: short stacking energy: -138.484 Base-Backbone interact. energy: -0.266 local terms energy: -146.534577 where: bonds (distance) C4'-P energy: -21.612 bonds (distance) P-C4' energy: -25.314 flat angles C4'-P-C4' energy: -31.533 flat angles P-C4'-P energy: -25.481 tors. eta vs tors. theta energy: -42.594 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -481.199141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.199141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.518095 (E_RNA) where: Base-Base interactions energy: -352.507 where: short stacking energy: -125.666 Base-Backbone interact. energy: 0.174 local terms energy: -133.455844 where: bonds (distance) C4'-P energy: -18.857 bonds (distance) P-C4' energy: -33.608 flat angles C4'-P-C4' energy: -26.416 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -35.678 Dist. restrs. and SS energy: 4.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.270 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -524.444571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.444571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.832866 (E_RNA) where: Base-Base interactions energy: -376.948 where: short stacking energy: -140.679 Base-Backbone interact. energy: -0.321 local terms energy: -147.564132 where: bonds (distance) C4'-P energy: -22.661 bonds (distance) P-C4' energy: -23.233 flat angles C4'-P-C4' energy: -33.429 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -44.271 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -458.386219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.386219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.342385 (E_RNA) where: Base-Base interactions energy: -345.198 where: short stacking energy: -127.634 Base-Backbone interact. energy: -0.353 local terms energy: -120.791637 where: bonds (distance) C4'-P energy: -12.220 bonds (distance) P-C4' energy: -26.846 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -19.847 tors. eta vs tors. theta energy: -37.923 Dist. restrs. and SS energy: 7.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -471.158965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.158965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.791242 (E_RNA) where: Base-Base interactions energy: -354.621 where: short stacking energy: -135.522 Base-Backbone interact. energy: -0.320 local terms energy: -120.849965 where: bonds (distance) C4'-P energy: -22.620 bonds (distance) P-C4' energy: -12.209 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -19.686 tors. eta vs tors. theta energy: -38.785 Dist. restrs. and SS energy: 4.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -353.448056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.448056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.009549 (E_RNA) where: Base-Base interactions energy: -262.529 where: short stacking energy: -84.661 Base-Backbone interact. energy: 0.934 local terms energy: -107.415085 where: bonds (distance) C4'-P energy: -26.971 bonds (distance) P-C4' energy: -20.936 flat angles C4'-P-C4' energy: -23.805 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 15.561 (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: 240 Temperature: 0.900000 Total energy: -569.383966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.383966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.645831 (E_RNA) where: Base-Base interactions energy: -407.241 where: short stacking energy: -159.417 Base-Backbone interact. energy: -0.004 local terms energy: -162.401114 where: bonds (distance) C4'-P energy: -29.099 bonds (distance) P-C4' energy: -27.869 flat angles C4'-P-C4' energy: -35.799 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -50.895 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -567.733265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.733265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.129445 (E_RNA) where: Base-Base interactions energy: -403.230 where: short stacking energy: -155.434 Base-Backbone interact. energy: -0.001 local terms energy: -164.899070 where: bonds (distance) C4'-P energy: -27.608 bonds (distance) P-C4' energy: -25.933 flat angles C4'-P-C4' energy: -31.538 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -51.723 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -550.608336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.608336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.146423 (E_RNA) where: Base-Base interactions energy: -400.100 where: short stacking energy: -154.264 Base-Backbone interact. energy: -0.041 local terms energy: -151.005153 where: bonds (distance) C4'-P energy: -29.157 bonds (distance) P-C4' energy: -29.066 flat angles C4'-P-C4' energy: -24.442 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -49.025 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -519.380885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.380885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.956477 (E_RNA) where: Base-Base interactions energy: -382.910 where: short stacking energy: -141.489 Base-Backbone interact. energy: -1.009 local terms energy: -137.037571 where: bonds (distance) C4'-P energy: -22.382 bonds (distance) P-C4' energy: -27.634 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -499.238016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.238016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.306707 (E_RNA) where: Base-Base interactions energy: -358.956 where: short stacking energy: -124.731 Base-Backbone interact. energy: 0.204 local terms energy: -141.554536 where: bonds (distance) C4'-P energy: -26.020 bonds (distance) P-C4' energy: -26.251 flat angles C4'-P-C4' energy: -26.600 flat angles P-C4'-P energy: -21.658 tors. eta vs tors. theta energy: -41.026 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -496.506675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.506675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.554023 (E_RNA) where: Base-Base interactions energy: -375.002 where: short stacking energy: -142.012 Base-Backbone interact. energy: 5.466 local terms energy: -128.017979 where: bonds (distance) C4'-P energy: -23.669 bonds (distance) P-C4' energy: -18.750 flat angles C4'-P-C4' energy: -29.520 flat angles P-C4'-P energy: -17.831 tors. eta vs tors. theta energy: -38.247 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -503.853497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.853497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.408392 (E_RNA) where: Base-Base interactions energy: -380.454 where: short stacking energy: -145.202 Base-Backbone interact. energy: -0.128 local terms energy: -123.826445 where: bonds (distance) C4'-P energy: -23.748 bonds (distance) P-C4' energy: -17.781 flat angles C4'-P-C4' energy: -21.504 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -43.367 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -453.312051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.312051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.627298 (E_RNA) where: Base-Base interactions energy: -347.241 where: short stacking energy: -119.037 Base-Backbone interact. energy: 2.337 local terms energy: -110.723248 where: bonds (distance) C4'-P energy: -19.284 bonds (distance) P-C4' energy: -25.431 flat angles C4'-P-C4' energy: -24.528 flat angles P-C4'-P energy: -5.862 tors. eta vs tors. theta energy: -35.618 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: 10 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -473.548691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.548691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.151950 (E_RNA) where: Base-Base interactions energy: -350.624 where: short stacking energy: -123.215 Base-Backbone interact. energy: -1.033 local terms energy: -124.495422 where: bonds (distance) C4'-P energy: -22.905 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -24.098 flat angles P-C4'-P energy: -17.292 tors. eta vs tors. theta energy: -34.125 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: 10, replica: 2 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -352.319564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.319564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.887903 (E_RNA) where: Base-Base interactions energy: -261.085 where: short stacking energy: -97.665 Base-Backbone interact. energy: -0.802 local terms energy: -98.000634 where: bonds (distance) C4'-P energy: -25.086 bonds (distance) P-C4' energy: -13.162 flat angles C4'-P-C4' energy: -19.182 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -27.156 Dist. restrs. and SS energy: 7.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -574.990436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.990436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.287225 (E_RNA) where: Base-Base interactions energy: -406.015 where: short stacking energy: -158.527 Base-Backbone interact. energy: -0.003 local terms energy: -169.269712 where: bonds (distance) C4'-P energy: -30.231 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -34.942 flat angles P-C4'-P energy: -25.692 tors. eta vs tors. theta energy: -52.515 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -564.928159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.928159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.710140 (E_RNA) where: Base-Base interactions energy: -409.758 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.250 local terms energy: -155.702469 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -26.130 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -23.411 tors. eta vs tors. theta energy: -50.441 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -559.030078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.030078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.221290 (E_RNA) where: Base-Base interactions energy: -398.874 where: short stacking energy: -154.649 Base-Backbone interact. energy: -0.005 local terms energy: -160.342532 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -29.508 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -50.746 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -507.104031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.104031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.975635 (E_RNA) where: Base-Base interactions energy: -363.697 where: short stacking energy: -132.545 Base-Backbone interact. energy: 0.248 local terms energy: -144.526078 where: bonds (distance) C4'-P energy: -24.641 bonds (distance) P-C4' energy: -26.710 flat angles C4'-P-C4' energy: -29.661 flat angles P-C4'-P energy: -25.633 tors. eta vs tors. theta energy: -37.881 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: 5, replica: 9 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -518.813192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.813192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.009595 (E_RNA) where: Base-Base interactions energy: -369.294 where: short stacking energy: -135.412 Base-Backbone interact. energy: 0.730 local terms energy: -152.445285 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -24.045 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -39.779 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: 3 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -514.047547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.047547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.433548 (E_RNA) where: Base-Base interactions energy: -375.235 where: short stacking energy: -145.186 Base-Backbone interact. energy: -0.153 local terms energy: -139.045462 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -25.712 flat angles C4'-P-C4' energy: -31.840 flat angles P-C4'-P energy: -15.443 tors. eta vs tors. theta energy: -40.165 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -507.809339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.809339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.237012 (E_RNA) where: Base-Base interactions energy: -365.740 where: short stacking energy: -137.725 Base-Backbone interact. energy: 0.410 local terms energy: -142.907557 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -22.968 flat angles C4'-P-C4' energy: -30.508 flat angles P-C4'-P energy: -22.907 tors. eta vs tors. theta energy: -42.629 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -484.187388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.187388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.011331 (E_RNA) where: Base-Base interactions energy: -352.892 where: short stacking energy: -124.125 Base-Backbone interact. energy: -0.679 local terms energy: -133.440228 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -27.251 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -15.622 tors. eta vs tors. theta energy: -37.731 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: 9, replica: 7 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -444.791458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.791458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.145559 (E_RNA) where: Base-Base interactions energy: -322.181 where: short stacking energy: -118.029 Base-Backbone interact. energy: 1.452 local terms energy: -128.416859 where: bonds (distance) C4'-P energy: -27.667 bonds (distance) P-C4' energy: -21.813 flat angles C4'-P-C4' energy: -24.556 flat angles P-C4'-P energy: -21.006 tors. eta vs tors. theta energy: -33.373 Dist. restrs. and SS energy: 4.354 (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: 2 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -366.191913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.191913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.920433 (E_RNA) where: Base-Base interactions energy: -281.507 where: short stacking energy: -105.801 Base-Backbone interact. energy: 3.560 local terms energy: -96.973396 where: bonds (distance) C4'-P energy: -19.594 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -21.076 flat angles P-C4'-P energy: -10.097 tors. eta vs tors. theta energy: -23.068 Dist. restrs. and SS energy: 8.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -572.923130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.923130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.158165 (E_RNA) where: Base-Base interactions energy: -404.209 where: short stacking energy: -152.980 Base-Backbone interact. energy: -0.002 local terms energy: -168.947926 where: bonds (distance) C4'-P energy: -30.699 bonds (distance) P-C4' energy: -28.834 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -51.300 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -567.085079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.085079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.270704 (E_RNA) where: Base-Base interactions energy: -401.951 where: short stacking energy: -156.566 Base-Backbone interact. energy: -0.001 local terms energy: -165.319044 where: bonds (distance) C4'-P energy: -27.183 bonds (distance) P-C4' energy: -31.284 flat angles C4'-P-C4' energy: -31.303 flat angles P-C4'-P energy: -26.303 tors. eta vs tors. theta energy: -49.246 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: 6 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -559.692536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.692536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.987659 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -150.623 Base-Backbone interact. energy: -0.006 local terms energy: -157.546806 where: bonds (distance) C4'-P energy: -23.338 bonds (distance) P-C4' energy: -26.258 flat angles C4'-P-C4' energy: -34.479 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -49.325 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: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -491.915576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.915576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.441680 (E_RNA) where: Base-Base interactions energy: -355.759 where: short stacking energy: -128.576 Base-Backbone interact. energy: -0.064 local terms energy: -137.619311 where: bonds (distance) C4'-P energy: -16.540 bonds (distance) P-C4' energy: -35.573 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -37.313 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -513.846836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.846836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.239111 (E_RNA) where: Base-Base interactions energy: -374.510 where: short stacking energy: -141.080 Base-Backbone interact. energy: -0.308 local terms energy: -139.421269 where: bonds (distance) C4'-P energy: -22.086 bonds (distance) P-C4' energy: -30.923 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -16.336 tors. eta vs tors. theta energy: -41.012 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: 9 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -500.096525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.096525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.287296 (E_RNA) where: Base-Base interactions energy: -360.617 where: short stacking energy: -128.343 Base-Backbone interact. energy: -0.533 local terms energy: -139.313855 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -27.376 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -20.918 tors. eta vs tors. theta energy: -40.480 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.176 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -479.081502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.081502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.999741 (E_RNA) where: Base-Base interactions energy: -354.689 where: short stacking energy: -131.369 Base-Backbone interact. energy: 1.682 local terms energy: -126.992721 where: bonds (distance) C4'-P energy: -16.223 bonds (distance) P-C4' energy: -24.081 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -20.220 tors. eta vs tors. theta energy: -37.631 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: 8, replica: 10 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -476.399371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.399371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.623074 (E_RNA) where: Base-Base interactions energy: -346.361 where: short stacking energy: -132.400 Base-Backbone interact. energy: 2.527 local terms energy: -136.789222 where: bonds (distance) C4'-P energy: -23.241 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.109 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -39.902 Dist. restrs. and SS energy: 4.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -332.305625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.305625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.741846 (E_RNA) where: Base-Base interactions energy: -246.338 where: short stacking energy: -86.349 Base-Backbone interact. energy: -1.617 local terms energy: -93.786305 where: bonds (distance) C4'-P energy: -22.056 bonds (distance) P-C4' energy: -18.044 flat angles C4'-P-C4' energy: -22.433 flat angles P-C4'-P energy: -11.810 tors. eta vs tors. theta energy: -19.442 Dist. restrs. and SS energy: 9.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -465.289052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.289052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.608590 (E_RNA) where: Base-Base interactions energy: -337.026 where: short stacking energy: -120.412 Base-Backbone interact. energy: -0.181 local terms energy: -132.401826 where: bonds (distance) C4'-P energy: -20.680 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -24.826 flat angles P-C4'-P energy: -24.524 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 4.320 (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: 243 Temperature: 0.900000 Total energy: -570.825249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.825249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.153182 (E_RNA) where: Base-Base interactions energy: -398.569 where: short stacking energy: -154.661 Base-Backbone interact. energy: -0.000 local terms energy: -172.584101 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -33.709 flat angles C4'-P-C4' energy: -33.853 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -48.690 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: 4 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -562.680803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.680803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.974779 (E_RNA) where: Base-Base interactions energy: -406.215 where: short stacking energy: -158.390 Base-Backbone interact. energy: -0.002 local terms energy: -156.968473 where: bonds (distance) C4'-P energy: -26.912 bonds (distance) P-C4' energy: -23.604 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -21.466 tors. eta vs tors. theta energy: -51.766 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.210 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -561.015576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.015576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.431977 (E_RNA) where: Base-Base interactions energy: -403.423 where: short stacking energy: -157.847 Base-Backbone interact. energy: -0.002 local terms energy: -158.006595 where: bonds (distance) C4'-P energy: -27.275 bonds (distance) P-C4' energy: -25.114 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -49.208 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -522.325293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.325293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.307804 (E_RNA) where: Base-Base interactions energy: -376.688 where: short stacking energy: -143.178 Base-Backbone interact. energy: -0.021 local terms energy: -146.599271 where: bonds (distance) C4'-P energy: -23.765 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -30.445 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -41.800 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: 5, replica: 8 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -492.976973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.976973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.228536 (E_RNA) where: Base-Base interactions energy: -353.771 where: short stacking energy: -125.408 Base-Backbone interact. energy: -0.937 local terms energy: -140.520346 where: bonds (distance) C4'-P energy: -28.489 bonds (distance) P-C4' energy: -24.165 flat angles C4'-P-C4' energy: -29.243 flat angles P-C4'-P energy: -18.516 tors. eta vs tors. theta energy: -40.107 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -495.656607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.656607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.497157 (E_RNA) where: Base-Base interactions energy: -366.983 where: short stacking energy: -133.109 Base-Backbone interact. energy: 1.291 local terms energy: -131.804497 where: bonds (distance) C4'-P energy: -24.419 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.552 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -39.581 Dist. restrs. and SS energy: 1.841 (S_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: -498.282167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.282167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.867169 (E_RNA) where: Base-Base interactions energy: -362.975 where: short stacking energy: -133.845 Base-Backbone interact. energy: -0.673 local terms energy: -135.219277 where: bonds (distance) C4'-P energy: -24.905 bonds (distance) P-C4' energy: -24.415 flat angles C4'-P-C4' energy: -29.179 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: -39.566 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: 8, replica: 10 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -475.460378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.460378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.240086 (E_RNA) where: Base-Base interactions energy: -335.642 where: short stacking energy: -120.874 Base-Backbone interact. energy: 1.259 local terms energy: -145.856475 where: bonds (distance) C4'-P energy: -28.965 bonds (distance) P-C4' energy: -32.726 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -36.084 Dist. restrs. and SS energy: 4.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -359.663410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.663410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.408684 (E_RNA) where: Base-Base interactions energy: -262.529 where: short stacking energy: -80.315 Base-Backbone interact. energy: -0.494 local terms energy: -103.417933 where: bonds (distance) C4'-P energy: -26.414 bonds (distance) P-C4' energy: -19.739 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -16.877 Dist. restrs. and SS energy: 5.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.032 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -444.286922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.286922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.554887 (E_RNA) where: Base-Base interactions energy: -323.773 where: short stacking energy: -113.945 Base-Backbone interact. energy: -0.087 local terms energy: -123.694518 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -25.100 flat angles P-C4'-P energy: -16.268 tors. eta vs tors. theta energy: -37.096 Dist. restrs. and SS energy: 3.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -573.013781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.013781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.247039 (E_RNA) where: Base-Base interactions energy: -405.026 where: short stacking energy: -157.620 Base-Backbone interact. energy: 0.139 local terms energy: -168.360337 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -27.554 tors. eta vs tors. theta energy: -51.275 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: 244 Temperature: 0.950000 Total energy: -562.703006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.703006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.892034 (E_RNA) where: Base-Base interactions energy: -407.968 where: short stacking energy: -156.107 Base-Backbone interact. energy: -0.008 local terms energy: -155.102111 where: bonds (distance) C4'-P energy: -23.334 bonds (distance) P-C4' energy: -24.862 flat angles C4'-P-C4' energy: -31.330 flat angles P-C4'-P energy: -23.422 tors. eta vs tors. theta energy: -52.154 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -529.143468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.143468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.873577 (E_RNA) where: Base-Base interactions energy: -375.039 where: short stacking energy: -148.079 Base-Backbone interact. energy: -0.004 local terms energy: -154.831000 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -28.623 flat angles C4'-P-C4' energy: -31.130 flat angles P-C4'-P energy: -25.948 tors. eta vs tors. theta energy: -40.300 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -548.198571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.198571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.513967 (E_RNA) where: Base-Base interactions energy: -390.617 where: short stacking energy: -153.747 Base-Backbone interact. energy: -0.001 local terms energy: -157.896244 where: bonds (distance) C4'-P energy: -25.557 bonds (distance) P-C4' energy: -28.017 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -48.810 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -508.108354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.108354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.791864 (E_RNA) where: Base-Base interactions energy: -374.421 where: short stacking energy: -135.794 Base-Backbone interact. energy: 1.176 local terms energy: -136.547665 where: bonds (distance) C4'-P energy: -25.825 bonds (distance) P-C4' energy: -18.317 flat angles C4'-P-C4' energy: -29.339 flat angles P-C4'-P energy: -21.451 tors. eta vs tors. theta energy: -41.615 Dist. restrs. and SS energy: 1.684 (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: 8 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -486.992454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.992454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.786163 (E_RNA) where: Base-Base interactions energy: -350.615 where: short stacking energy: -130.420 Base-Backbone interact. energy: -0.988 local terms energy: -137.182838 where: bonds (distance) C4'-P energy: -24.855 bonds (distance) P-C4' energy: -22.924 flat angles C4'-P-C4' energy: -31.881 flat angles P-C4'-P energy: -17.322 tors. eta vs tors. theta energy: -40.201 Dist. restrs. and SS energy: 1.794 (S_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: -492.948914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.948914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.832630 (E_RNA) where: Base-Base interactions energy: -351.231 where: short stacking energy: -128.440 Base-Backbone interact. energy: 0.661 local terms energy: -143.262930 where: bonds (distance) C4'-P energy: -20.991 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -33.190 flat angles P-C4'-P energy: -17.677 tors. eta vs tors. theta energy: -40.226 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: 8, replica: 10 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -470.440999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.440999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.579863 (E_RNA) where: Base-Base interactions energy: -341.464 where: short stacking energy: -114.174 Base-Backbone interact. energy: -0.759 local terms energy: -131.356999 where: bonds (distance) C4'-P energy: -17.399 bonds (distance) P-C4' energy: -26.620 flat angles C4'-P-C4' energy: -29.706 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -35.516 Dist. restrs. and SS energy: 3.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -449.332312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.332312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.598215 (E_RNA) where: Base-Base interactions energy: -333.578 where: short stacking energy: -123.502 Base-Backbone interact. energy: -0.124 local terms energy: -120.896421 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -11.681 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: -35.940 Dist. restrs. and SS energy: 5.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -327.732338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.732338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.783092 (E_RNA) where: Base-Base interactions energy: -254.865 where: short stacking energy: -94.187 Base-Backbone interact. energy: 3.599 local terms energy: -98.100800 where: bonds (distance) C4'-P energy: -16.278 bonds (distance) P-C4' energy: -21.717 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -12.509 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 17.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.584 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -571.151747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.151747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.594696 (E_RNA) where: Base-Base interactions energy: -409.045 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.122 local terms energy: -162.427472 where: bonds (distance) C4'-P energy: -27.456 bonds (distance) P-C4' energy: -26.017 flat angles C4'-P-C4' energy: -31.514 flat angles P-C4'-P energy: -27.790 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -567.024123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.024123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.305036 (E_RNA) where: Base-Base interactions energy: -408.883 where: short stacking energy: -161.064 Base-Backbone interact. energy: -0.002 local terms energy: -158.420031 where: bonds (distance) C4'-P energy: -22.425 bonds (distance) P-C4' energy: -30.959 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -49.941 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: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -533.581502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.581502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.238994 (E_RNA) where: Base-Base interactions energy: -382.385 where: short stacking energy: -148.045 Base-Backbone interact. energy: -0.048 local terms energy: -151.806720 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -32.535 flat angles C4'-P-C4' energy: -32.145 flat angles P-C4'-P energy: -19.502 tors. eta vs tors. theta energy: -41.996 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -551.983860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.983860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.583859 (E_RNA) where: Base-Base interactions energy: -394.367 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.242 local terms energy: -157.974731 where: bonds (distance) C4'-P energy: -26.761 bonds (distance) P-C4' energy: -22.920 flat angles C4'-P-C4' energy: -33.004 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -49.638 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: 5, replica: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -505.144236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.144236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.724441 (E_RNA) where: Base-Base interactions energy: -373.810 where: short stacking energy: -140.221 Base-Backbone interact. energy: 2.130 local terms energy: -134.044287 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -32.219 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: -42.160 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -504.250603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.250603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.568638 (E_RNA) where: Base-Base interactions energy: -368.621 where: short stacking energy: -138.577 Base-Backbone interact. energy: 1.756 local terms energy: -138.704039 where: bonds (distance) C4'-P energy: -25.076 bonds (distance) P-C4' energy: -26.653 flat angles C4'-P-C4' energy: -27.712 flat angles P-C4'-P energy: -18.275 tors. eta vs tors. theta energy: -40.988 Dist. restrs. and SS energy: 1.318 (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: 245 Temperature: 1.200000 Total energy: -480.200848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.200848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.309970 (E_RNA) where: Base-Base interactions energy: -358.665 where: short stacking energy: -137.388 Base-Backbone interact. energy: -0.770 local terms energy: -121.875431 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -13.822 flat angles C4'-P-C4' energy: -26.763 flat angles P-C4'-P energy: -21.930 tors. eta vs tors. theta energy: -35.556 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -445.576132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.576132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.541075 (E_RNA) where: Base-Base interactions energy: -317.897 where: short stacking energy: -127.434 Base-Backbone interact. energy: 0.261 local terms energy: -134.904353 where: bonds (distance) C4'-P energy: -19.309 bonds (distance) P-C4' energy: -30.491 flat angles C4'-P-C4' energy: -26.379 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -39.961 Dist. restrs. and SS energy: 6.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -438.901613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.901613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.284444 (E_RNA) where: Base-Base interactions energy: -317.963 where: short stacking energy: -118.011 Base-Backbone interact. energy: -0.211 local terms energy: -122.109693 where: bonds (distance) C4'-P energy: -18.371 bonds (distance) P-C4' energy: -24.018 flat angles C4'-P-C4' energy: -28.389 flat angles P-C4'-P energy: -14.454 tors. eta vs tors. theta energy: -36.878 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: 10, replica: 2 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -320.259040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.259040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.310548 (E_RNA) where: Base-Base interactions energy: -240.688 where: short stacking energy: -85.151 Base-Backbone interact. energy: -0.496 local terms energy: -91.575089 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -13.172 flat angles P-C4'-P energy: -18.223 tors. eta vs tors. theta energy: -14.576 Dist. restrs. and SS energy: 11.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.449 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -567.962932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.962932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.360436 (E_RNA) where: Base-Base interactions energy: -404.870 where: short stacking energy: -158.310 Base-Backbone interact. energy: -0.001 local terms energy: -163.489193 where: bonds (distance) C4'-P energy: -28.310 bonds (distance) P-C4' energy: -28.589 flat angles C4'-P-C4' energy: -35.716 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -50.917 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: 2, replica: 1 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -559.605049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.605049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002880 (E_RNA) where: Base-Base interactions energy: -410.686 where: short stacking energy: -158.602 Base-Backbone interact. energy: -0.122 local terms energy: -149.195144 where: bonds (distance) C4'-P energy: -19.540 bonds (distance) P-C4' energy: -20.329 flat angles C4'-P-C4' energy: -35.474 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -51.050 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -558.342074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.342074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.650123 (E_RNA) where: Base-Base interactions energy: -399.020 where: short stacking energy: -152.713 Base-Backbone interact. energy: -0.001 local terms energy: -159.628689 where: bonds (distance) C4'-P energy: -28.072 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -21.399 tors. eta vs tors. theta energy: -50.232 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -528.418684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.418684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.071849 (E_RNA) where: Base-Base interactions energy: -386.169 where: short stacking energy: -151.073 Base-Backbone interact. energy: 1.084 local terms energy: -143.986958 where: bonds (distance) C4'-P energy: -25.887 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -30.551 flat angles P-C4'-P energy: -23.802 tors. eta vs tors. theta energy: -41.278 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: 246 Temperature: 1.100000 Total energy: -527.610723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.610723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.989470 (E_RNA) where: Base-Base interactions energy: -378.058 where: short stacking energy: -139.107 Base-Backbone interact. energy: -0.392 local terms energy: -149.539487 where: bonds (distance) C4'-P energy: -23.636 bonds (distance) P-C4' energy: -30.976 flat angles C4'-P-C4' energy: -31.418 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -39.518 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: 246 Temperature: 1.150000 Total energy: -497.732794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.732794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.045238 (E_RNA) where: Base-Base interactions energy: -368.763 where: short stacking energy: -131.337 Base-Backbone interact. energy: -0.072 local terms energy: -129.209567 where: bonds (distance) C4'-P energy: -25.305 bonds (distance) P-C4' energy: -23.532 flat angles C4'-P-C4' energy: -24.583 flat angles P-C4'-P energy: -15.639 tors. eta vs tors. theta energy: -40.151 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -480.348493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.348493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.448320 (E_RNA) where: Base-Base interactions energy: -348.608 where: short stacking energy: -130.575 Base-Backbone interact. energy: 0.377 local terms energy: -136.217246 where: bonds (distance) C4'-P energy: -19.976 bonds (distance) P-C4' energy: -26.572 flat angles C4'-P-C4' energy: -30.957 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -36.778 Dist. restrs. and SS energy: 4.100 (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: 10 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -460.425945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.425945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.391642 (E_RNA) where: Base-Base interactions energy: -346.932 where: short stacking energy: -124.954 Base-Backbone interact. energy: -0.405 local terms energy: -118.054413 where: bonds (distance) C4'-P energy: -21.088 bonds (distance) P-C4' energy: -25.156 flat angles C4'-P-C4' energy: -21.275 flat angles P-C4'-P energy: -14.683 tors. eta vs tors. theta energy: -35.851 Dist. restrs. and SS energy: 4.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -455.409974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.409974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.514449 (E_RNA) where: Base-Base interactions energy: -341.553 where: short stacking energy: -124.031 Base-Backbone interact. energy: 3.230 local terms energy: -118.192128 where: bonds (distance) C4'-P energy: -11.315 bonds (distance) P-C4' energy: -16.780 flat angles C4'-P-C4' energy: -29.971 flat angles P-C4'-P energy: -18.484 tors. eta vs tors. theta energy: -41.642 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -327.728481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.728481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.717947 (E_RNA) where: Base-Base interactions energy: -245.407 where: short stacking energy: -88.878 Base-Backbone interact. energy: 1.127 local terms energy: -94.946906 where: bonds (distance) C4'-P energy: -24.508 bonds (distance) P-C4' energy: -24.370 flat angles C4'-P-C4' energy: -13.671 flat angles P-C4'-P energy: -14.000 tors. eta vs tors. theta energy: -18.398 Dist. restrs. and SS energy: 10.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -564.694435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.694435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.993001 (E_RNA) where: Base-Base interactions energy: -398.705 where: short stacking energy: -155.370 Base-Backbone interact. energy: -0.001 local terms energy: -166.287343 where: bonds (distance) C4'-P energy: -31.898 bonds (distance) P-C4' energy: -24.964 flat angles C4'-P-C4' energy: -33.499 flat angles P-C4'-P energy: -23.699 tors. eta vs tors. theta energy: -52.228 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: 247 Temperature: 0.950000 Total energy: -569.093528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.093528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.314956 (E_RNA) where: Base-Base interactions energy: -405.657 where: short stacking energy: -161.128 Base-Backbone interact. energy: -0.042 local terms energy: -163.616159 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -30.389 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -51.485 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -558.624948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.624948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.712131 (E_RNA) where: Base-Base interactions energy: -404.661 where: short stacking energy: -157.972 Base-Backbone interact. energy: -0.001 local terms energy: -154.050796 where: bonds (distance) C4'-P energy: -21.999 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -49.856 Dist. restrs. and SS energy: 0.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -509.643508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.643508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.058867 (E_RNA) where: Base-Base interactions energy: -371.293 where: short stacking energy: -134.357 Base-Backbone interact. energy: 0.203 local terms energy: -138.969070 where: bonds (distance) C4'-P energy: -26.376 bonds (distance) P-C4' energy: -23.060 flat angles C4'-P-C4' energy: -29.554 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -528.200419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.200419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.416150 (E_RNA) where: Base-Base interactions energy: -383.071 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.641 local terms energy: -144.703528 where: bonds (distance) C4'-P energy: -20.589 bonds (distance) P-C4' energy: -31.997 flat angles C4'-P-C4' energy: -27.890 flat angles P-C4'-P energy: -19.876 tors. eta vs tors. theta energy: -44.352 Dist. restrs. and SS energy: 0.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -509.804399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.804399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.309996 (E_RNA) where: Base-Base interactions energy: -373.027 where: short stacking energy: -142.546 Base-Backbone interact. energy: -0.021 local terms energy: -138.262036 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.905 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -17.318 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -477.976371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.976371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.506467 (E_RNA) where: Base-Base interactions energy: -348.130 where: short stacking energy: -122.478 Base-Backbone interact. energy: -0.967 local terms energy: -134.409228 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -22.914 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -17.995 tors. eta vs tors. theta energy: -40.757 Dist. restrs. and SS energy: 5.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -465.909137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.909137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.261374 (E_RNA) where: Base-Base interactions energy: -326.837 where: short stacking energy: -121.145 Base-Backbone interact. energy: 0.696 local terms energy: -142.120523 where: bonds (distance) C4'-P energy: -23.634 bonds (distance) P-C4' energy: -31.135 flat angles C4'-P-C4' energy: -27.700 flat angles P-C4'-P energy: -22.262 tors. eta vs tors. theta energy: -37.389 Dist. restrs. and SS energy: 2.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -480.882435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.882435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.469822 (E_RNA) where: Base-Base interactions energy: -356.249 where: short stacking energy: -130.700 Base-Backbone interact. energy: -0.308 local terms energy: -130.912828 where: bonds (distance) C4'-P energy: -18.232 bonds (distance) P-C4' energy: -22.975 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -37.371 Dist. restrs. and SS energy: 6.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -294.462624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.462624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.998185 (E_RNA) where: Base-Base interactions energy: -210.050 where: short stacking energy: -77.022 Base-Backbone interact. energy: -1.519 local terms energy: -103.429002 where: bonds (distance) C4'-P energy: -20.207 bonds (distance) P-C4' energy: -18.950 flat angles C4'-P-C4' energy: -23.505 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -21.278 Dist. restrs. and SS energy: 20.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -567.607382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.607382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.762434 (E_RNA) where: Base-Base interactions energy: -405.980 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.001 local terms energy: -161.780981 where: bonds (distance) C4'-P energy: -26.942 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -25.344 tors. eta vs tors. theta energy: -51.803 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: 6 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -561.772422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.772422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.127363 (E_RNA) where: Base-Base interactions energy: -395.516 where: short stacking energy: -154.203 Base-Backbone interact. energy: -0.000 local terms energy: -166.610851 where: bonds (distance) C4'-P energy: -30.401 bonds (distance) P-C4' energy: -26.253 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -26.197 tors. eta vs tors. theta energy: -51.186 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -555.549317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.549317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.850852 (E_RNA) where: Base-Base interactions energy: -392.858 where: short stacking energy: -153.200 Base-Backbone interact. energy: -0.001 local terms energy: -162.992096 where: bonds (distance) C4'-P energy: -26.719 bonds (distance) P-C4' energy: -28.691 flat angles C4'-P-C4' energy: -31.464 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -50.849 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: 248 Temperature: 1.050000 Total energy: -523.925006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.925006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.392597 (E_RNA) where: Base-Base interactions energy: -380.786 where: short stacking energy: -139.793 Base-Backbone interact. energy: -0.632 local terms energy: -143.974925 where: bonds (distance) C4'-P energy: -23.190 bonds (distance) P-C4' energy: -23.752 flat angles C4'-P-C4' energy: -31.192 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -536.704266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.704266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.015051 (E_RNA) where: Base-Base interactions energy: -388.802 where: short stacking energy: -149.534 Base-Backbone interact. energy: -0.053 local terms energy: -148.159669 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -23.018 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -22.177 tors. eta vs tors. theta energy: -48.511 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: 248 Temperature: 1.150000 Total energy: -505.714661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.714661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.407169 (E_RNA) where: Base-Base interactions energy: -355.891 where: short stacking energy: -126.199 Base-Backbone interact. energy: -0.108 local terms energy: -150.408027 where: bonds (distance) C4'-P energy: -30.578 bonds (distance) P-C4' energy: -24.311 flat angles C4'-P-C4' energy: -32.438 flat angles P-C4'-P energy: -19.821 tors. eta vs tors. theta energy: -43.260 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -472.231095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.231095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.614241 (E_RNA) where: Base-Base interactions energy: -340.639 where: short stacking energy: -119.552 Base-Backbone interact. energy: -0.168 local terms energy: -133.807390 where: bonds (distance) C4'-P energy: -21.214 bonds (distance) P-C4' energy: -26.406 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: -36.930 Dist. restrs. and SS energy: 2.383 (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: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -472.172131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.172131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.133685 (E_RNA) where: Base-Base interactions energy: -352.542 where: short stacking energy: -128.136 Base-Backbone interact. energy: 0.500 local terms energy: -123.091497 where: bonds (distance) C4'-P energy: -14.209 bonds (distance) P-C4' energy: -27.110 flat angles C4'-P-C4' energy: -22.972 flat angles P-C4'-P energy: -19.341 tors. eta vs tors. theta energy: -39.459 Dist. restrs. and SS energy: 2.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -469.869927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.869927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.711009 (E_RNA) where: Base-Base interactions energy: -347.921 where: short stacking energy: -122.792 Base-Backbone interact. energy: -1.331 local terms energy: -127.458247 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -25.731 flat angles C4'-P-C4' energy: -23.221 flat angles P-C4'-P energy: -18.988 tors. eta vs tors. theta energy: -36.271 Dist. restrs. and SS energy: 6.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -287.660904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.660904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.954727 (E_RNA) where: Base-Base interactions energy: -202.477 where: short stacking energy: -66.933 Base-Backbone interact. energy: -1.044 local terms energy: -96.434016 where: bonds (distance) C4'-P energy: -18.451 bonds (distance) P-C4' energy: -17.905 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -16.943 Dist. restrs. and SS energy: 12.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -572.381627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.381627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.941502 (E_RNA) where: Base-Base interactions energy: -406.989 where: short stacking energy: -151.709 Base-Backbone interact. energy: -0.012 local terms energy: -165.939669 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -30.014 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -25.478 tors. eta vs tors. theta energy: -50.983 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: 2, replica: 1 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -569.499848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.499848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.564430 (E_RNA) where: Base-Base interactions energy: -407.503 where: short stacking energy: -154.753 Base-Backbone interact. energy: -0.002 local terms energy: -162.059353 where: bonds (distance) C4'-P energy: -26.585 bonds (distance) P-C4' energy: -27.779 flat angles C4'-P-C4' energy: -33.302 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -50.808 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -556.316114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.316114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.505007 (E_RNA) where: Base-Base interactions energy: -402.323 where: short stacking energy: -155.134 Base-Backbone interact. energy: -0.003 local terms energy: -154.294746 where: bonds (distance) C4'-P energy: -26.148 bonds (distance) P-C4' energy: -27.600 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -21.476 tors. eta vs tors. theta energy: -50.329 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.116 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -537.757844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.757844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.957192 (E_RNA) where: Base-Base interactions energy: -390.535 where: short stacking energy: -150.753 Base-Backbone interact. energy: -0.758 local terms energy: -146.664345 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -21.983 flat angles C4'-P-C4' energy: -29.507 flat angles P-C4'-P energy: -21.965 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -509.782117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.782117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.864221 (E_RNA) where: Base-Base interactions energy: -369.149 where: short stacking energy: -138.256 Base-Backbone interact. energy: -0.529 local terms energy: -141.186060 where: bonds (distance) C4'-P energy: -24.915 bonds (distance) P-C4' energy: -26.895 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -22.059 tors. eta vs tors. theta energy: -38.325 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: 9 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -490.480665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.480665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.454691 (E_RNA) where: Base-Base interactions energy: -350.401 where: short stacking energy: -121.049 Base-Backbone interact. energy: 2.598 local terms energy: -143.652030 where: bonds (distance) C4'-P energy: -19.056 bonds (distance) P-C4' energy: -26.911 flat angles C4'-P-C4' energy: -32.584 flat angles P-C4'-P energy: -23.817 tors. eta vs tors. theta energy: -41.284 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: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -472.703818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.703818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.610825 (E_RNA) where: Base-Base interactions energy: -335.502 where: short stacking energy: -121.613 Base-Backbone interact. energy: 0.307 local terms energy: -139.416009 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -30.201 flat angles C4'-P-C4' energy: -28.091 flat angles P-C4'-P energy: -17.837 tors. eta vs tors. theta energy: -40.828 Dist. restrs. and SS energy: 1.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -471.588694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.588694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.201654 (E_RNA) where: Base-Base interactions energy: -344.395 where: short stacking energy: -127.444 Base-Backbone interact. energy: -1.763 local terms energy: -130.044222 where: bonds (distance) C4'-P energy: -17.832 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -24.130 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -36.765 Dist. restrs. and SS energy: 4.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -459.256008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.256008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.803821 (E_RNA) where: Base-Base interactions energy: -335.032 where: short stacking energy: -120.797 Base-Backbone interact. energy: 0.400 local terms energy: -126.682313 where: bonds (distance) C4'-P energy: -17.097 bonds (distance) P-C4' energy: -29.329 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -12.904 tors. eta vs tors. theta energy: -39.228 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.510 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -302.887553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.887553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.667972 (E_RNA) where: Base-Base interactions energy: -230.162 where: short stacking energy: -79.173 Base-Backbone interact. energy: -0.063 local terms energy: -84.443414 where: bonds (distance) C4'-P energy: -7.729 bonds (distance) P-C4' energy: -15.475 flat angles C4'-P-C4' energy: -27.888 flat angles P-C4'-P energy: -13.071 tors. eta vs tors. theta energy: -20.281 Dist. restrs. and SS energy: 11.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -569.942297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.942297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.626516 (E_RNA) where: Base-Base interactions energy: -403.494 where: short stacking energy: -156.926 Base-Backbone interact. energy: -0.001 local terms energy: -167.132034 where: bonds (distance) C4'-P energy: -22.762 bonds (distance) P-C4' energy: -33.606 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.805 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: 2, replica: 1 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -574.485539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.485539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.975956 (E_RNA) where: Base-Base interactions energy: -414.259 where: short stacking energy: -159.545 Base-Backbone interact. energy: -0.010 local terms energy: -160.707887 where: bonds (distance) C4'-P energy: -26.122 bonds (distance) P-C4' energy: -27.961 flat angles C4'-P-C4' energy: -31.952 flat angles P-C4'-P energy: -23.854 tors. eta vs tors. theta energy: -50.820 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: 6 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -570.369098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.369098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.653078 (E_RNA) where: Base-Base interactions energy: -411.181 where: short stacking energy: -153.974 Base-Backbone interact. energy: -0.123 local terms energy: -159.348910 where: bonds (distance) C4'-P energy: -31.748 bonds (distance) P-C4' energy: -26.861 flat angles C4'-P-C4' energy: -28.948 flat angles P-C4'-P energy: -24.106 tors. eta vs tors. theta energy: -47.685 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -550.698036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.698036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.039079 (E_RNA) where: Base-Base interactions energy: -395.660 where: short stacking energy: -151.763 Base-Backbone interact. energy: -0.026 local terms energy: -155.353809 where: bonds (distance) C4'-P energy: -30.186 bonds (distance) P-C4' energy: -26.138 flat angles C4'-P-C4' energy: -28.823 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -50.542 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -504.625021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.625021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.368578 (E_RNA) where: Base-Base interactions energy: -369.389 where: short stacking energy: -142.100 Base-Backbone interact. energy: -0.021 local terms energy: -136.958813 where: bonds (distance) C4'-P energy: -24.718 bonds (distance) P-C4' energy: -21.953 flat angles C4'-P-C4' energy: -32.266 flat angles P-C4'-P energy: -15.190 tors. eta vs tors. theta energy: -42.831 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -500.088387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.088387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.219989 (E_RNA) where: Base-Base interactions energy: -367.275 where: short stacking energy: -137.984 Base-Backbone interact. energy: -0.211 local terms energy: -133.734130 where: bonds (distance) C4'-P energy: -24.245 bonds (distance) P-C4' energy: -20.671 flat angles C4'-P-C4' energy: -27.612 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -40.144 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -473.922711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.922711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.227390 (E_RNA) where: Base-Base interactions energy: -360.282 where: short stacking energy: -131.875 Base-Backbone interact. energy: 2.813 local terms energy: -118.758754 where: bonds (distance) C4'-P energy: -15.739 bonds (distance) P-C4' energy: -13.707 flat angles C4'-P-C4' energy: -25.585 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -41.711 Dist. restrs. and SS energy: 2.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -486.885234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.885234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.905116 (E_RNA) where: Base-Base interactions energy: -347.975 where: short stacking energy: -126.921 Base-Backbone interact. energy: 2.948 local terms energy: -142.877483 where: bonds (distance) C4'-P energy: -23.863 bonds (distance) P-C4' energy: -30.357 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -18.690 tors. eta vs tors. theta energy: -40.577 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: 9, replica: 8 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -468.578653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.578653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.869122 (E_RNA) where: Base-Base interactions energy: -337.981 where: short stacking energy: -117.732 Base-Backbone interact. energy: -0.319 local terms energy: -131.921450 where: bonds (distance) C4'-P energy: -25.932 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -25.371 flat angles P-C4'-P energy: -16.184 tors. eta vs tors. theta energy: -37.581 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -339.852117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.852117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.763018 (E_RNA) where: Base-Base interactions energy: -227.412 where: short stacking energy: -75.500 Base-Backbone interact. energy: 0.458 local terms energy: -120.808518 where: bonds (distance) C4'-P energy: -23.800 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -31.906 flat angles P-C4'-P energy: -16.606 tors. eta vs tors. theta energy: -20.955 Dist. restrs. and SS energy: 7.911 (S_DIST_RNA) chem. 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: -568.030276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.030276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.809129 (E_RNA) where: Base-Base interactions energy: -401.005 where: short stacking energy: -157.024 Base-Backbone interact. energy: -0.001 local terms energy: -167.803058 where: bonds (distance) C4'-P energy: -27.416 bonds (distance) P-C4' energy: -29.630 flat angles C4'-P-C4' energy: -34.890 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -51.225 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: 2, replica: 1 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -566.297881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.297881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.716739 (E_RNA) where: Base-Base interactions energy: -408.922 where: short stacking energy: -157.997 Base-Backbone interact. energy: -0.003 local terms energy: -157.791868 where: bonds (distance) C4'-P energy: -24.006 bonds (distance) P-C4' energy: -25.816 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -23.031 tors. eta vs tors. theta energy: -52.713 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: 6 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -556.481064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.481064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.677571 (E_RNA) where: Base-Base interactions energy: -390.330 where: short stacking energy: -153.021 Base-Backbone interact. energy: -0.002 local terms energy: -166.883607 where: bonds (distance) C4'-P energy: -27.257 bonds (distance) P-C4' energy: -32.816 flat angles C4'-P-C4' energy: -31.730 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -48.016 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.538 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -540.277374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.277374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.585376 (E_RNA) where: Base-Base interactions energy: -386.187 where: short stacking energy: -147.238 Base-Backbone interact. energy: -0.010 local terms energy: -155.308408 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -30.323 flat angles C4'-P-C4' energy: -31.706 flat angles P-C4'-P energy: -23.190 tors. eta vs tors. theta energy: -47.464 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.921 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -510.951798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.951798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.681278 (E_RNA) where: Base-Base interactions energy: -362.675 where: short stacking energy: -125.622 Base-Backbone interact. energy: -0.837 local terms energy: -148.168867 where: bonds (distance) C4'-P energy: -32.031 bonds (distance) P-C4' energy: -26.405 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -39.339 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: 6, replica: 5 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -499.161112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.161112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.505410 (E_RNA) where: Base-Base interactions energy: -364.681 where: short stacking energy: -139.989 Base-Backbone interact. energy: -0.145 local terms energy: -136.679780 where: bonds (distance) C4'-P energy: -18.498 bonds (distance) P-C4' energy: -31.861 flat angles C4'-P-C4' energy: -27.303 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -41.542 Dist. restrs. and SS energy: 2.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -472.068805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.068805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.794150 (E_RNA) where: Base-Base interactions energy: -342.497 where: short stacking energy: -123.534 Base-Backbone interact. energy: 0.728 local terms energy: -132.025294 where: bonds (distance) C4'-P energy: -17.935 bonds (distance) P-C4' energy: -22.624 flat angles C4'-P-C4' energy: -29.820 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -39.541 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -461.213397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.213397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.802883 (E_RNA) where: Base-Base interactions energy: -343.212 where: short stacking energy: -122.660 Base-Backbone interact. energy: -0.720 local terms energy: -118.870428 where: bonds (distance) C4'-P energy: -18.107 bonds (distance) P-C4' energy: -23.170 flat angles C4'-P-C4' energy: -24.653 flat angles P-C4'-P energy: -14.789 tors. eta vs tors. theta energy: -38.152 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -470.248516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.248516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.221112 (E_RNA) where: Base-Base interactions energy: -341.206 where: short stacking energy: -127.108 Base-Backbone interact. energy: 0.665 local terms energy: -131.679952 where: bonds (distance) C4'-P energy: -18.837 bonds (distance) P-C4' energy: -21.830 flat angles C4'-P-C4' energy: -28.240 flat angles P-C4'-P energy: -21.773 tors. eta vs tors. theta energy: -41.001 Dist. restrs. and SS energy: 1.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -354.032940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.032940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.815298 (E_RNA) where: Base-Base interactions energy: -256.248 where: short stacking energy: -95.952 Base-Backbone interact. energy: -0.645 local terms energy: -106.922077 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -23.297 flat angles C4'-P-C4' energy: -18.038 flat angles P-C4'-P energy: -15.716 tors. eta vs tors. theta energy: -24.941 Dist. restrs. and SS energy: 9.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -573.205306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.205306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.483678 (E_RNA) where: Base-Base interactions energy: -407.113 where: short stacking energy: -157.286 Base-Backbone interact. energy: -0.001 local terms energy: -166.370321 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -33.421 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -23.870 tors. eta vs tors. theta energy: -52.034 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -566.156247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.156247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.614258 (E_RNA) where: Base-Base interactions energy: -398.269 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.001 local terms energy: -168.343534 where: bonds (distance) C4'-P energy: -29.665 bonds (distance) P-C4' energy: -33.676 flat angles C4'-P-C4' energy: -30.222 flat angles P-C4'-P energy: -24.912 tors. eta vs tors. theta energy: -49.870 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: 6 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -564.008877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.008877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.685892 (E_RNA) where: Base-Base interactions energy: -407.069 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.002 local terms energy: -157.615474 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -24.732 flat angles C4'-P-C4' energy: -35.644 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -48.145 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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -535.985246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.985246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.342347 (E_RNA) where: Base-Base interactions energy: -389.084 where: short stacking energy: -144.907 Base-Backbone interact. energy: -0.018 local terms energy: -147.240103 where: bonds (distance) C4'-P energy: -22.621 bonds (distance) P-C4' energy: -26.906 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -511.476726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.476726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.574930 (E_RNA) where: Base-Base interactions energy: -370.496 where: short stacking energy: -136.677 Base-Backbone interact. energy: -0.717 local terms energy: -141.362489 where: bonds (distance) C4'-P energy: -22.808 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -26.715 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -42.442 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: 5 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -500.705734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.705734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.408324 (E_RNA) where: Base-Base interactions energy: -369.194 where: short stacking energy: -135.412 Base-Backbone interact. energy: 0.975 local terms energy: -134.190113 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -25.878 flat angles P-C4'-P energy: -15.247 tors. eta vs tors. theta energy: -40.755 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: 7, replica: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -477.944132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.944132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.870128 (E_RNA) where: Base-Base interactions energy: -357.670 where: short stacking energy: -133.536 Base-Backbone interact. energy: 2.001 local terms energy: -123.200856 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -20.131 flat angles C4'-P-C4' energy: -23.879 flat angles P-C4'-P energy: -15.693 tors. eta vs tors. theta energy: -39.810 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -463.754593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.754593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.321566 (E_RNA) where: Base-Base interactions energy: -352.989 where: short stacking energy: -126.053 Base-Backbone interact. energy: 2.041 local terms energy: -113.373768 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -22.895 flat angles C4'-P-C4' energy: -24.989 flat angles P-C4'-P energy: -10.463 tors. eta vs tors. theta energy: -40.035 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -478.207180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.207180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.698803 (E_RNA) where: Base-Base interactions energy: -339.526 where: short stacking energy: -128.284 Base-Backbone interact. energy: -0.645 local terms energy: -139.527116 where: bonds (distance) C4'-P energy: -18.448 bonds (distance) P-C4' energy: -22.195 flat angles C4'-P-C4' energy: -32.135 flat angles P-C4'-P energy: -25.998 tors. eta vs tors. theta energy: -40.751 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -351.857477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.857477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.629333 (E_RNA) where: Base-Base interactions energy: -250.788 where: short stacking energy: -87.256 Base-Backbone interact. energy: -2.211 local terms energy: -106.630707 where: bonds (distance) C4'-P energy: -23.169 bonds (distance) P-C4' energy: -25.653 flat angles C4'-P-C4' energy: -21.254 flat angles P-C4'-P energy: -16.223 tors. eta vs tors. theta energy: -20.331 Dist. restrs. and SS energy: 7.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -570.389964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.389964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.484713 (E_RNA) where: Base-Base interactions energy: -411.163 where: short stacking energy: -160.002 Base-Backbone interact. energy: -0.003 local terms energy: -159.318327 where: bonds (distance) C4'-P energy: -29.620 bonds (distance) P-C4' energy: -29.618 flat angles C4'-P-C4' energy: -29.895 flat angles P-C4'-P energy: -19.453 tors. eta vs tors. theta energy: -50.733 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: 4 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -561.504879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.504879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.187509 (E_RNA) where: Base-Base interactions energy: -396.359 where: short stacking energy: -152.704 Base-Backbone interact. energy: -0.005 local terms energy: -165.823116 where: bonds (distance) C4'-P energy: -30.713 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -32.199 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -48.946 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: 3, replica: 6 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -555.148730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.148730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.511258 (E_RNA) where: Base-Base interactions energy: -401.839 where: short stacking energy: -157.346 Base-Backbone interact. energy: -0.001 local terms energy: -153.671288 where: bonds (distance) C4'-P energy: -29.000 bonds (distance) P-C4' energy: -24.699 flat angles C4'-P-C4' energy: -29.883 flat angles P-C4'-P energy: -21.084 tors. eta vs tors. theta energy: -49.005 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -517.861809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.861809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.355674 (E_RNA) where: Base-Base interactions energy: -371.179 where: short stacking energy: -134.863 Base-Backbone interact. energy: -0.523 local terms energy: -147.653658 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -31.871 flat angles C4'-P-C4' energy: -26.318 flat angles P-C4'-P energy: -18.392 tors. eta vs tors. theta energy: -40.968 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: 5, replica: 3 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -542.519482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.519482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.100994 (E_RNA) where: Base-Base interactions energy: -388.286 where: short stacking energy: -149.826 Base-Backbone interact. energy: -0.241 local terms energy: -154.802792 where: bonds (distance) C4'-P energy: -27.830 bonds (distance) P-C4' energy: -26.165 flat angles C4'-P-C4' energy: -29.334 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -497.775987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.775987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.835786 (E_RNA) where: Base-Base interactions energy: -354.561 where: short stacking energy: -127.116 Base-Backbone interact. energy: -1.059 local terms energy: -143.215706 where: bonds (distance) C4'-P energy: -25.919 bonds (distance) P-C4' energy: -28.585 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.163 tors. eta vs tors. theta energy: -38.080 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -499.512693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.512693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.285484 (E_RNA) where: Base-Base interactions energy: -372.098 where: short stacking energy: -135.277 Base-Backbone interact. energy: 1.773 local terms energy: -129.960541 where: bonds (distance) C4'-P energy: -12.884 bonds (distance) P-C4' energy: -27.507 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -24.261 tors. eta vs tors. theta energy: -38.741 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -465.279195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.279195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.759538 (E_RNA) where: Base-Base interactions energy: -336.282 where: short stacking energy: -123.029 Base-Backbone interact. energy: -0.332 local terms energy: -129.145663 where: bonds (distance) C4'-P energy: -25.551 bonds (distance) P-C4' energy: -17.895 flat angles C4'-P-C4' energy: -26.925 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -34.545 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -449.290236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.290236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.076325 (E_RNA) where: Base-Base interactions energy: -322.342 where: short stacking energy: -113.450 Base-Backbone interact. energy: -0.976 local terms energy: -126.757906 where: bonds (distance) C4'-P energy: -19.012 bonds (distance) P-C4' energy: -27.421 flat angles C4'-P-C4' energy: -29.020 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -34.631 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -372.794124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.794124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.540596 (E_RNA) where: Base-Base interactions energy: -251.854 where: short stacking energy: -94.216 Base-Backbone interact. energy: 1.187 local terms energy: -133.873138 where: bonds (distance) C4'-P energy: -27.819 bonds (distance) P-C4' energy: -25.840 flat angles C4'-P-C4' energy: -30.500 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: -28.280 Dist. restrs. and SS energy: 11.746 (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: 254 Temperature: 0.900000 Total energy: -563.474588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.474588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.662701 (E_RNA) where: Base-Base interactions energy: -399.153 where: short stacking energy: -153.769 Base-Backbone interact. energy: -0.002 local terms energy: -164.508273 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -25.001 flat angles C4'-P-C4' energy: -35.116 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -569.388170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.388170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.524381 (E_RNA) where: Base-Base interactions energy: -414.929 where: short stacking energy: -159.966 Base-Backbone interact. energy: -0.249 local terms energy: -154.347033 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -24.028 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -20.905 tors. eta vs tors. theta energy: -51.328 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -556.258025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.258025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.388579 (E_RNA) where: Base-Base interactions energy: -388.736 where: short stacking energy: -147.589 Base-Backbone interact. energy: -0.001 local terms energy: -167.651577 where: bonds (distance) C4'-P energy: -27.025 bonds (distance) P-C4' energy: -33.214 flat angles C4'-P-C4' energy: -30.139 flat angles P-C4'-P energy: -24.157 tors. eta vs tors. theta energy: -53.117 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -514.113912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.113912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.110443 (E_RNA) where: Base-Base interactions energy: -369.195 where: short stacking energy: -143.637 Base-Backbone interact. energy: -0.007 local terms energy: -145.908570 where: bonds (distance) C4'-P energy: -25.764 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -17.956 tors. eta vs tors. theta energy: -41.316 Dist. restrs. and SS energy: 0.997 (S_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: 254 Temperature: 1.100000 Total energy: -525.422856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.422856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.261831 (E_RNA) where: Base-Base interactions energy: -388.857 where: short stacking energy: -153.699 Base-Backbone interact. energy: -0.001 local terms energy: -140.251749 where: bonds (distance) C4'-P energy: -20.555 bonds (distance) P-C4' energy: -25.905 flat angles C4'-P-C4' energy: -23.291 flat angles P-C4'-P energy: -22.802 tors. eta vs tors. theta energy: -47.699 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.848 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -486.407633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.407633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.598376 (E_RNA) where: Base-Base interactions energy: -346.395 where: short stacking energy: -121.799 Base-Backbone interact. energy: 1.312 local terms energy: -142.515882 where: bonds (distance) C4'-P energy: -28.623 bonds (distance) P-C4' energy: -30.989 flat angles C4'-P-C4' energy: -26.326 flat angles P-C4'-P energy: -18.228 tors. eta vs tors. theta energy: -38.349 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: 7, replica: 10 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -474.700275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.700275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.224610 (E_RNA) where: Base-Base interactions energy: -344.803 where: short stacking energy: -123.187 Base-Backbone interact. energy: 0.913 local terms energy: -133.334780 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -27.770 flat angles P-C4'-P energy: -22.531 tors. eta vs tors. theta energy: -38.481 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: 5 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -452.758815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.758815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.122492 (E_RNA) where: Base-Base interactions energy: -324.104 where: short stacking energy: -116.578 Base-Backbone interact. energy: -0.026 local terms energy: -132.992429 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -36.352 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: 9, replica: 2 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -375.188854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.188854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.673940 (E_RNA) where: Base-Base interactions energy: -279.217 where: short stacking energy: -86.419 Base-Backbone interact. energy: -1.199 local terms energy: -103.257676 where: bonds (distance) C4'-P energy: -20.565 bonds (distance) P-C4' energy: -18.944 flat angles C4'-P-C4' energy: -25.362 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -26.007 Dist. restrs. and SS energy: 8.485 (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: 8 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -442.739464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.739464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.272458 (E_RNA) where: Base-Base interactions energy: -313.295 where: short stacking energy: -115.107 Base-Backbone interact. energy: -0.174 local terms energy: -133.803518 where: bonds (distance) C4'-P energy: -23.926 bonds (distance) P-C4' energy: -23.058 flat angles C4'-P-C4' energy: -29.832 flat angles P-C4'-P energy: -21.175 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 4.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -567.994404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.994404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.351526 (E_RNA) where: Base-Base interactions energy: -403.431 where: short stacking energy: -151.433 Base-Backbone interact. energy: -0.003 local terms energy: -164.918403 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -27.264 tors. eta vs tors. theta energy: -52.142 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: 255 Temperature: 0.950000 Total energy: -562.241294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.241294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.659668 (E_RNA) where: Base-Base interactions energy: -400.258 where: short stacking energy: -153.780 Base-Backbone interact. energy: -0.002 local terms energy: -162.399526 where: bonds (distance) C4'-P energy: -25.156 bonds (distance) P-C4' energy: -25.390 flat angles C4'-P-C4' energy: -33.717 flat angles P-C4'-P energy: -27.234 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -543.787704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.787704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.925196 (E_RNA) where: Base-Base interactions energy: -389.790 where: short stacking energy: -144.145 Base-Backbone interact. energy: -0.010 local terms energy: -154.125028 where: bonds (distance) C4'-P energy: -28.830 bonds (distance) P-C4' energy: -27.663 flat angles C4'-P-C4' energy: -26.901 flat angles P-C4'-P energy: -23.286 tors. eta vs tors. theta energy: -47.445 Dist. restrs. and SS energy: 0.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -536.006475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.006475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.743702 (E_RNA) where: Base-Base interactions energy: -386.030 where: short stacking energy: -149.662 Base-Backbone interact. energy: -0.107 local terms energy: -150.606172 where: bonds (distance) C4'-P energy: -29.308 bonds (distance) P-C4' energy: -26.012 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -48.044 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: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -501.156243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.156243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.667291 (E_RNA) where: Base-Base interactions energy: -364.640 where: short stacking energy: -136.717 Base-Backbone interact. energy: -0.018 local terms energy: -138.009565 where: bonds (distance) C4'-P energy: -14.330 bonds (distance) P-C4' energy: -25.736 flat angles C4'-P-C4' energy: -27.626 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -42.321 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: 6, replica: 10 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -501.280987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.280987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.876123 (E_RNA) where: Base-Base interactions energy: -367.548 where: short stacking energy: -128.160 Base-Backbone interact. energy: 3.595 local terms energy: -140.922782 where: bonds (distance) C4'-P energy: -21.014 bonds (distance) P-C4' energy: -26.532 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -19.986 tors. eta vs tors. theta energy: -41.090 Dist. restrs. and SS energy: 3.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -482.258424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.258424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.054712 (E_RNA) where: Base-Base interactions energy: -353.768 where: short stacking energy: -128.903 Base-Backbone interact. energy: 3.581 local terms energy: -135.867950 where: bonds (distance) C4'-P energy: -22.693 bonds (distance) P-C4' energy: -18.669 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -24.388 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 3.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -467.410941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.410941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.872611 (E_RNA) where: Base-Base interactions energy: -338.057 where: short stacking energy: -125.035 Base-Backbone interact. energy: -0.920 local terms energy: -131.895440 where: bonds (distance) C4'-P energy: -22.128 bonds (distance) P-C4' energy: -22.983 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -21.663 tors. eta vs tors. theta energy: -39.182 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: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -376.261859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.261859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.871704 (E_RNA) where: Base-Base interactions energy: -275.524 where: short stacking energy: -94.612 Base-Backbone interact. energy: 1.564 local terms energy: -111.911350 where: bonds (distance) C4'-P energy: -20.073 bonds (distance) P-C4' energy: -24.424 flat angles C4'-P-C4' energy: -24.229 flat angles P-C4'-P energy: -17.559 tors. eta vs tors. theta energy: -25.626 Dist. restrs. and SS energy: 9.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -447.887007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.887007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.134386 (E_RNA) where: Base-Base interactions energy: -320.461 where: short stacking energy: -112.689 Base-Backbone interact. energy: -0.785 local terms energy: -129.888380 where: bonds (distance) C4'-P energy: -23.775 bonds (distance) P-C4' energy: -24.551 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -35.758 Dist. restrs. and SS energy: 3.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -566.132215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.132215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.324110 (E_RNA) where: Base-Base interactions energy: -405.901 where: short stacking energy: -161.649 Base-Backbone interact. energy: -0.003 local terms energy: -160.419792 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -29.755 flat angles C4'-P-C4' energy: -30.553 flat angles P-C4'-P energy: -21.655 tors. eta vs tors. theta energy: -51.110 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: 256 Temperature: 0.950000 Total energy: -569.994480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.994480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.439853 (E_RNA) where: Base-Base interactions energy: -403.949 where: short stacking energy: -154.653 Base-Backbone interact. energy: -0.003 local terms energy: -166.488142 where: bonds (distance) C4'-P energy: -28.796 bonds (distance) P-C4' energy: -32.527 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -50.131 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -551.978367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.978367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.277190 (E_RNA) where: Base-Base interactions energy: -401.633 where: short stacking energy: -153.077 Base-Backbone interact. energy: -0.002 local terms energy: -150.641825 where: bonds (distance) C4'-P energy: -22.229 bonds (distance) P-C4' energy: -20.718 flat angles C4'-P-C4' energy: -35.412 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -49.547 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: 3 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -543.302721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.302721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.375247 (E_RNA) where: Base-Base interactions energy: -391.031 where: short stacking energy: -147.021 Base-Backbone interact. energy: -0.012 local terms energy: -152.331973 where: bonds (distance) C4'-P energy: -27.749 bonds (distance) P-C4' energy: -22.557 flat angles C4'-P-C4' energy: -29.775 flat angles P-C4'-P energy: -22.718 tors. eta vs tors. theta energy: -49.534 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: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -503.571684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.571684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.419227 (E_RNA) where: Base-Base interactions energy: -355.415 where: short stacking energy: -129.933 Base-Backbone interact. energy: 2.708 local terms energy: -153.712067 where: bonds (distance) C4'-P energy: -28.315 bonds (distance) P-C4' energy: -29.128 flat angles C4'-P-C4' energy: -32.921 flat angles P-C4'-P energy: -23.449 tors. eta vs tors. theta energy: -39.899 Dist. restrs. and SS energy: 2.848 (S_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: 256 Temperature: 1.150000 Total energy: -493.222176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.222176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.331441 (E_RNA) where: Base-Base interactions energy: -361.665 where: short stacking energy: -128.071 Base-Backbone interact. energy: -0.029 local terms energy: -132.918611 where: bonds (distance) C4'-P energy: -27.087 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -26.970 flat angles P-C4'-P energy: -14.139 tors. eta vs tors. theta energy: -39.599 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.280 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -470.896260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.896260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.108426 (E_RNA) where: Base-Base interactions energy: -345.182 where: short stacking energy: -127.974 Base-Backbone interact. energy: 0.647 local terms energy: -129.573830 where: bonds (distance) C4'-P energy: -25.576 bonds (distance) P-C4' energy: -24.635 flat angles C4'-P-C4' energy: -21.045 flat angles P-C4'-P energy: -20.248 tors. eta vs tors. theta energy: -38.070 Dist. restrs. and SS energy: 3.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -482.641321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.641321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.651013 (E_RNA) where: Base-Base interactions energy: -354.148 where: short stacking energy: -126.522 Base-Backbone interact. energy: 2.536 local terms energy: -132.038144 where: bonds (distance) C4'-P energy: -17.005 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -30.760 flat angles P-C4'-P energy: -21.675 tors. eta vs tors. theta energy: -38.189 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: 9, replica: 8 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -464.876363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.876363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.477428 (E_RNA) where: Base-Base interactions energy: -337.848 where: short stacking energy: -119.057 Base-Backbone interact. energy: 2.020 local terms energy: -131.649788 where: bonds (distance) C4'-P energy: -16.357 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -29.368 flat angles P-C4'-P energy: -19.186 tors. eta vs tors. theta energy: -35.800 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -365.424862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.424862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.421914 (E_RNA) where: Base-Base interactions energy: -268.529 where: short stacking energy: -106.150 Base-Backbone interact. energy: -1.001 local terms energy: -105.892372 where: bonds (distance) C4'-P energy: -18.513 bonds (distance) P-C4' energy: -19.005 flat angles C4'-P-C4' energy: -27.051 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -26.898 Dist. restrs. and SS energy: 9.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -569.509634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.509634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.804804 (E_RNA) where: Base-Base interactions energy: -406.751 where: short stacking energy: -159.977 Base-Backbone interact. energy: -0.042 local terms energy: -163.109257 where: bonds (distance) C4'-P energy: -29.131 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -51.770 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.098 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -553.484324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.484324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.711349 (E_RNA) where: Base-Base interactions energy: -393.737 where: short stacking energy: -150.618 Base-Backbone interact. energy: -0.001 local terms energy: -159.973396 where: bonds (distance) C4'-P energy: -25.151 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -23.181 tors. eta vs tors. theta energy: -49.542 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: 1 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -561.235319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.235319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.444581 (E_RNA) where: Base-Base interactions energy: -408.978 where: short stacking energy: -162.268 Base-Backbone interact. energy: -0.001 local terms energy: -152.465189 where: bonds (distance) C4'-P energy: -25.469 bonds (distance) P-C4' energy: -21.418 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -24.710 tors. eta vs tors. theta energy: -51.048 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: 3 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -546.210106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.210106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.631401 (E_RNA) where: Base-Base interactions energy: -401.082 where: short stacking energy: -157.187 Base-Backbone interact. energy: -0.002 local terms energy: -145.548007 where: bonds (distance) C4'-P energy: -22.087 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -29.687 flat angles P-C4'-P energy: -18.027 tors. eta vs tors. theta energy: -51.237 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: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -507.849716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.849716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.447666 (E_RNA) where: Base-Base interactions energy: -369.267 where: short stacking energy: -134.789 Base-Backbone interact. energy: 2.426 local terms energy: -142.606870 where: bonds (distance) C4'-P energy: -29.153 bonds (distance) P-C4' energy: -29.890 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -15.059 tors. eta vs tors. theta energy: -40.727 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: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -510.107288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.107288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.595316 (E_RNA) where: Base-Base interactions energy: -370.131 where: short stacking energy: -136.076 Base-Backbone interact. energy: 1.247 local terms energy: -141.710935 where: bonds (distance) C4'-P energy: -25.207 bonds (distance) P-C4' energy: -25.126 flat angles C4'-P-C4' energy: -28.642 flat angles P-C4'-P energy: -20.383 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -498.216110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.216110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.838975 (E_RNA) where: Base-Base interactions energy: -365.293 where: short stacking energy: -133.200 Base-Backbone interact. energy: -0.140 local terms energy: -133.406300 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -20.168 flat angles C4'-P-C4' energy: -31.124 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -38.994 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -460.981387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.981387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.695495 (E_RNA) where: Base-Base interactions energy: -325.862 where: short stacking energy: -113.734 Base-Backbone interact. energy: -1.566 local terms energy: -138.266757 where: bonds (distance) C4'-P energy: -21.415 bonds (distance) P-C4' energy: -27.670 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -37.711 Dist. restrs. and SS energy: 4.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -446.408420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.408420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.428342 (E_RNA) where: Base-Base interactions energy: -327.405 where: short stacking energy: -116.330 Base-Backbone interact. energy: -0.428 local terms energy: -121.595737 where: bonds (distance) C4'-P energy: -16.302 bonds (distance) P-C4' energy: -21.288 flat angles C4'-P-C4' energy: -26.322 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -35.393 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: 10, replica: 2 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -379.483917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.483917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.113081 (E_RNA) where: Base-Base interactions energy: -279.341 where: short stacking energy: -91.364 Base-Backbone interact. energy: 1.194 local terms energy: -108.965916 where: bonds (distance) C4'-P energy: -15.142 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -25.971 flat angles P-C4'-P energy: -12.905 tors. eta vs tors. theta energy: -24.938 Dist. restrs. and SS energy: 7.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -572.110809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.110809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.359923 (E_RNA) where: Base-Base interactions energy: -405.424 where: short stacking energy: -162.321 Base-Backbone interact. energy: -0.008 local terms energy: -166.928115 where: bonds (distance) C4'-P energy: -30.308 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -33.646 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -49.832 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: 6 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -563.668977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.668977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.089380 (E_RNA) where: Base-Base interactions energy: -398.776 where: short stacking energy: -156.760 Base-Backbone interact. energy: -0.025 local terms energy: -165.288163 where: bonds (distance) C4'-P energy: -29.277 bonds (distance) P-C4' energy: -26.631 flat angles C4'-P-C4' energy: -34.894 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -545.739075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.739075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.371299 (E_RNA) where: Base-Base interactions energy: -385.390 where: short stacking energy: -153.464 Base-Backbone interact. energy: -0.131 local terms energy: -160.851150 where: bonds (distance) C4'-P energy: -30.254 bonds (distance) P-C4' energy: -28.800 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -48.761 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: 4, replica: 1 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -550.698306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.698306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.323066 (E_RNA) where: Base-Base interactions energy: -399.073 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.002 local terms energy: -152.248474 where: bonds (distance) C4'-P energy: -25.358 bonds (distance) P-C4' energy: -26.240 flat angles C4'-P-C4' energy: -32.292 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -516.882656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.882656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.184101 (E_RNA) where: Base-Base interactions energy: -371.603 where: short stacking energy: -140.964 Base-Backbone interact. energy: -0.879 local terms energy: -144.702283 where: bonds (distance) C4'-P energy: -26.975 bonds (distance) P-C4' energy: -25.752 flat angles C4'-P-C4' energy: -28.120 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -42.160 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: 258 Temperature: 1.150000 Total energy: -491.349545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.349545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.186793 (E_RNA) where: Base-Base interactions energy: -366.305 where: short stacking energy: -129.360 Base-Backbone interact. energy: -0.542 local terms energy: -126.339839 where: bonds (distance) C4'-P energy: -17.198 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -18.572 tors. eta vs tors. theta energy: -38.937 Dist. restrs. and SS energy: 1.837 (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: 5 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -492.841945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.841945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.820286 (E_RNA) where: Base-Base interactions energy: -365.252 where: short stacking energy: -138.025 Base-Backbone interact. energy: 1.127 local terms energy: -129.694742 where: bonds (distance) C4'-P energy: -21.284 bonds (distance) P-C4' energy: -17.219 flat angles C4'-P-C4' energy: -27.943 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -41.354 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -475.745629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.745629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.515153 (E_RNA) where: Base-Base interactions energy: -347.354 where: short stacking energy: -127.778 Base-Backbone interact. energy: 1.932 local terms energy: -131.093395 where: bonds (distance) C4'-P energy: -16.187 bonds (distance) P-C4' energy: -28.467 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -40.527 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -430.574735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.574735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.182770 (E_RNA) where: Base-Base interactions energy: -327.479 where: short stacking energy: -113.688 Base-Backbone interact. energy: 1.237 local terms energy: -106.940595 where: bonds (distance) C4'-P energy: -15.612 bonds (distance) P-C4' energy: -13.625 flat angles C4'-P-C4' energy: -26.800 flat angles P-C4'-P energy: -19.184 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 2.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -375.345307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.345307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.056834 (E_RNA) where: Base-Base interactions energy: -275.328 where: short stacking energy: -91.602 Base-Backbone interact. energy: -0.152 local terms energy: -108.208529 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -14.151 flat angles C4'-P-C4' energy: -27.675 flat angles P-C4'-P energy: -14.665 tors. eta vs tors. theta energy: -26.265 Dist. restrs. and SS energy: 6.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.631 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -562.698850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.698850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.212858 (E_RNA) where: Base-Base interactions energy: -399.933 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.015 local terms energy: -163.264779 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -29.568 flat angles C4'-P-C4' energy: -33.903 flat angles P-C4'-P energy: -21.991 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -561.771844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.771844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.903303 (E_RNA) where: Base-Base interactions energy: -403.021 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.043 local terms energy: -158.839539 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -26.716 flat angles C4'-P-C4' energy: -34.003 flat angles P-C4'-P energy: -21.274 tors. eta vs tors. theta energy: -50.106 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -553.932976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.932976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.521971 (E_RNA) where: Base-Base interactions energy: -394.766 where: short stacking energy: -152.393 Base-Backbone interact. energy: -0.011 local terms energy: -159.745256 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -28.450 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -48.708 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -554.772127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.772127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.294119 (E_RNA) where: Base-Base interactions energy: -394.401 where: short stacking energy: -150.089 Base-Backbone interact. energy: -0.001 local terms energy: -160.892604 where: bonds (distance) C4'-P energy: -23.789 bonds (distance) P-C4' energy: -28.202 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -50.185 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -516.628694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.628694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.705139 (E_RNA) where: Base-Base interactions energy: -361.603 where: short stacking energy: -138.915 Base-Backbone interact. energy: -0.213 local terms energy: -155.889341 where: bonds (distance) C4'-P energy: -27.423 bonds (distance) P-C4' energy: -33.017 flat angles C4'-P-C4' energy: -30.482 flat angles P-C4'-P energy: -23.218 tors. eta vs tors. theta energy: -41.750 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: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -504.004250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.004250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.057262 (E_RNA) where: Base-Base interactions energy: -371.216 where: short stacking energy: -137.364 Base-Backbone interact. energy: -0.341 local terms energy: -133.499660 where: bonds (distance) C4'-P energy: -16.311 bonds (distance) P-C4' energy: -28.041 flat angles C4'-P-C4' energy: -30.686 flat angles P-C4'-P energy: -19.535 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -485.686704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.686704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.565124 (E_RNA) where: Base-Base interactions energy: -344.439 where: short stacking energy: -127.821 Base-Backbone interact. energy: 0.508 local terms energy: -142.633689 where: bonds (distance) C4'-P energy: -30.027 bonds (distance) P-C4' energy: -19.736 flat angles C4'-P-C4' energy: -29.537 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -38.834 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: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -480.368062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.368062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.438478 (E_RNA) where: Base-Base interactions energy: -350.220 where: short stacking energy: -125.195 Base-Backbone interact. energy: -0.934 local terms energy: -131.284214 where: bonds (distance) C4'-P energy: -28.582 bonds (distance) P-C4' energy: -19.294 flat angles C4'-P-C4' energy: -26.278 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -39.551 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: 9, replica: 7 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -418.938676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.938676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.177975 (E_RNA) where: Base-Base interactions energy: -298.669 where: short stacking energy: -111.896 Base-Backbone interact. energy: -0.357 local terms energy: -125.152577 where: bonds (distance) C4'-P energy: -22.562 bonds (distance) P-C4' energy: -15.009 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -20.552 tors. eta vs tors. theta energy: -39.444 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: 10, replica: 2 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -381.108085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.108085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.448423 (E_RNA) where: Base-Base interactions energy: -275.902 where: short stacking energy: -89.706 Base-Backbone interact. energy: 0.468 local terms energy: -111.127497 where: bonds (distance) C4'-P energy: -24.564 bonds (distance) P-C4' energy: -23.931 flat angles C4'-P-C4' energy: -27.053 flat angles P-C4'-P energy: -13.603 tors. eta vs tors. theta energy: -21.977 Dist. restrs. and SS energy: 4.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.113 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -563.930368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.930368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.147432 (E_RNA) where: Base-Base interactions energy: -404.896 where: short stacking energy: -153.277 Base-Backbone interact. energy: -0.001 local terms energy: -159.250118 where: bonds (distance) C4'-P energy: -30.096 bonds (distance) P-C4' energy: -24.337 flat angles C4'-P-C4' energy: -30.319 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -50.794 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -566.772742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.772742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.076667 (E_RNA) where: Base-Base interactions energy: -402.815 where: short stacking energy: -154.473 Base-Backbone interact. energy: -0.007 local terms energy: -164.254983 where: bonds (distance) C4'-P energy: -26.540 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -32.675 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -50.545 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -553.638353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.638353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.966207 (E_RNA) where: Base-Base interactions energy: -399.532 where: short stacking energy: -156.153 Base-Backbone interact. energy: -0.029 local terms energy: -154.405085 where: bonds (distance) C4'-P energy: -25.781 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -31.586 flat angles P-C4'-P energy: -16.724 tors. eta vs tors. theta energy: -50.381 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: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -544.144317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.144317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.403650 (E_RNA) where: Base-Base interactions energy: -388.839 where: short stacking energy: -148.064 Base-Backbone interact. energy: -0.001 local terms energy: -155.564045 where: bonds (distance) C4'-P energy: -29.240 bonds (distance) P-C4' energy: -23.009 flat angles C4'-P-C4' energy: -31.823 flat angles P-C4'-P energy: -23.453 tors. eta vs tors. theta energy: -48.040 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: 5 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -507.119499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.119499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.895866 (E_RNA) where: Base-Base interactions energy: -375.010 where: short stacking energy: -145.563 Base-Backbone interact. energy: -0.101 local terms energy: -132.784134 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -27.583 flat angles C4'-P-C4' energy: -26.937 flat angles P-C4'-P energy: -16.503 tors. eta vs tors. theta energy: -39.394 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -519.353225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.353225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.809279 (E_RNA) where: Base-Base interactions energy: -380.524 where: short stacking energy: -141.604 Base-Backbone interact. energy: -0.196 local terms energy: -139.089064 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -27.010 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -42.010 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: 10 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -476.077831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.077831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.734640 (E_RNA) where: Base-Base interactions energy: -342.067 where: short stacking energy: -125.847 Base-Backbone interact. energy: -0.267 local terms energy: -136.401161 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -22.955 flat angles C4'-P-C4' energy: -28.896 flat angles P-C4'-P energy: -18.554 tors. eta vs tors. theta energy: -40.640 Dist. restrs. and SS energy: 2.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -475.837933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.837933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.699932 (E_RNA) where: Base-Base interactions energy: -345.154 where: short stacking energy: -121.821 Base-Backbone interact. energy: -0.676 local terms energy: -131.870345 where: bonds (distance) C4'-P energy: -24.363 bonds (distance) P-C4' energy: -25.308 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -40.642 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: 9, replica: 7 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -458.880425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.880425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.684493 (E_RNA) where: Base-Base interactions energy: -334.299 where: short stacking energy: -123.088 Base-Backbone interact. energy: 5.486 local terms energy: -134.871099 where: bonds (distance) C4'-P energy: -19.631 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -29.769 flat angles P-C4'-P energy: -19.898 tors. eta vs tors. theta energy: -39.030 Dist. restrs. and SS energy: 4.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -361.957624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.957624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.941793 (E_RNA) where: Base-Base interactions energy: -265.744 where: short stacking energy: -95.860 Base-Backbone interact. energy: 1.332 local terms energy: -109.164579 where: bonds (distance) C4'-P energy: -22.021 bonds (distance) P-C4' energy: -25.950 flat angles C4'-P-C4' energy: -25.534 flat angles P-C4'-P energy: -13.943 tors. eta vs tors. theta energy: -21.716 Dist. restrs. and SS energy: 10.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.635 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -569.603289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.603289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.018348 (E_RNA) where: Base-Base interactions energy: -397.586 where: short stacking energy: -151.700 Base-Backbone interact. energy: -0.001 local terms energy: -172.431898 where: bonds (distance) C4'-P energy: -30.822 bonds (distance) P-C4' energy: -30.955 flat angles C4'-P-C4' energy: -34.238 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -49.042 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -571.101368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.101368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.752152 (E_RNA) where: Base-Base interactions energy: -400.475 where: short stacking energy: -153.914 Base-Backbone interact. energy: -0.578 local terms energy: -170.699559 where: bonds (distance) C4'-P energy: -31.319 bonds (distance) P-C4' energy: -26.476 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -27.899 tors. eta vs tors. theta energy: -50.689 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -553.563188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.563188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.908937 (E_RNA) where: Base-Base interactions energy: -405.251 where: short stacking energy: -156.842 Base-Backbone interact. energy: -0.002 local terms energy: -148.656535 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -17.105 flat angles C4'-P-C4' energy: -33.134 flat angles P-C4'-P energy: -19.298 tors. eta vs tors. theta energy: -50.558 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: 5 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -515.897844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.897844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.199366 (E_RNA) where: Base-Base interactions energy: -379.110 where: short stacking energy: -138.703 Base-Backbone interact. energy: -0.207 local terms energy: -137.883085 where: bonds (distance) C4'-P energy: -20.297 bonds (distance) P-C4' energy: -29.609 flat angles C4'-P-C4' energy: -30.298 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -38.766 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: 5, replica: 6 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -542.298150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.298150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.690147 (E_RNA) where: Base-Base interactions energy: -383.061 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.856 local terms energy: -158.773104 where: bonds (distance) C4'-P energy: -28.701 bonds (distance) P-C4' energy: -29.500 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -50.107 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: 261 Temperature: 1.150000 Total energy: -485.857086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.857086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.380714 (E_RNA) where: Base-Base interactions energy: -362.004 where: short stacking energy: -128.078 Base-Backbone interact. energy: -0.945 local terms energy: -123.432330 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -27.411 flat angles C4'-P-C4' energy: -25.726 flat angles P-C4'-P energy: -13.678 tors. eta vs tors. theta energy: -37.486 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -513.734430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.734430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.226029 (E_RNA) where: Base-Base interactions energy: -370.330 where: short stacking energy: -138.812 Base-Backbone interact. energy: -0.012 local terms energy: -143.909382 where: bonds (distance) C4'-P energy: -25.304 bonds (distance) P-C4' energy: -27.398 flat angles C4'-P-C4' energy: -28.525 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -44.035 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.025 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -458.811849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.811849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.326337 (E_RNA) where: Base-Base interactions energy: -341.796 where: short stacking energy: -120.178 Base-Backbone interact. energy: -0.458 local terms energy: -117.071986 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -24.539 flat angles C4'-P-C4' energy: -24.804 flat angles P-C4'-P energy: -10.328 tors. eta vs tors. theta energy: -37.752 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -462.454570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.454570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.472872 (E_RNA) where: Base-Base interactions energy: -337.576 where: short stacking energy: -121.869 Base-Backbone interact. energy: -1.103 local terms energy: -128.793600 where: bonds (distance) C4'-P energy: -17.919 bonds (distance) P-C4' energy: -24.616 flat angles C4'-P-C4' energy: -28.332 flat angles P-C4'-P energy: -16.713 tors. eta vs tors. theta energy: -41.213 Dist. restrs. and SS energy: 5.018 (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: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -351.205134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.205134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.553347 (E_RNA) where: Base-Base interactions energy: -259.356 where: short stacking energy: -97.357 Base-Backbone interact. energy: -1.843 local terms energy: -98.943417 where: bonds (distance) C4'-P energy: -17.677 bonds (distance) P-C4' energy: -16.697 flat angles C4'-P-C4' energy: -21.260 flat angles P-C4'-P energy: -15.721 tors. eta vs tors. theta energy: -27.588 Dist. restrs. and SS energy: 8.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -568.637231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.637231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.933297 (E_RNA) where: Base-Base interactions energy: -409.955 where: short stacking energy: -161.769 Base-Backbone interact. energy: -0.004 local terms energy: -158.974783 where: bonds (distance) C4'-P energy: -28.569 bonds (distance) P-C4' energy: -31.615 flat angles C4'-P-C4' energy: -31.215 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -50.837 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -562.329110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.329110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775341 (E_RNA) where: Base-Base interactions energy: -398.232 where: short stacking energy: -154.372 Base-Backbone interact. energy: -0.008 local terms energy: -164.535205 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -31.552 flat angles C4'-P-C4' energy: -32.123 flat angles P-C4'-P energy: -27.633 tors. eta vs tors. theta energy: -50.490 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -524.899104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.899104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.206658 (E_RNA) where: Base-Base interactions energy: -379.982 where: short stacking energy: -140.649 Base-Backbone interact. energy: 0.368 local terms energy: -145.592374 where: bonds (distance) C4'-P energy: -28.764 bonds (distance) P-C4' energy: -22.780 flat angles C4'-P-C4' energy: -32.378 flat angles P-C4'-P energy: -22.836 tors. eta vs tors. theta energy: -38.834 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -556.355148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.355148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673440 (E_RNA) where: Base-Base interactions energy: -398.354 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.004 local terms energy: -158.315500 where: bonds (distance) C4'-P energy: -28.479 bonds (distance) P-C4' energy: -30.760 flat angles C4'-P-C4' energy: -29.356 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -507.972681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.972681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.536366 (E_RNA) where: Base-Base interactions energy: -365.165 where: short stacking energy: -132.194 Base-Backbone interact. energy: 0.559 local terms energy: -143.929948 where: bonds (distance) C4'-P energy: -26.616 bonds (distance) P-C4' energy: -31.198 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -19.537 tors. eta vs tors. theta energy: -40.689 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -526.404564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.404564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.504382 (E_RNA) where: Base-Base interactions energy: -374.619 where: short stacking energy: -138.528 Base-Backbone interact. energy: -0.001 local terms energy: -151.884111 where: bonds (distance) C4'-P energy: -21.639 bonds (distance) P-C4' energy: -26.535 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -21.546 tors. eta vs tors. theta energy: -49.159 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: 7, replica: 9 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -498.639570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.639570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.067346 (E_RNA) where: Base-Base interactions energy: -364.613 where: short stacking energy: -138.254 Base-Backbone interact. energy: 0.568 local terms energy: -135.022248 where: bonds (distance) C4'-P energy: -19.608 bonds (distance) P-C4' energy: -27.687 flat angles C4'-P-C4' energy: -26.470 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -42.232 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -458.389652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.389652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.485423 (E_RNA) where: Base-Base interactions energy: -334.015 where: short stacking energy: -117.429 Base-Backbone interact. energy: -1.167 local terms energy: -125.303693 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -29.476 flat angles C4'-P-C4' energy: -23.329 flat angles P-C4'-P energy: -11.546 tors. eta vs tors. theta energy: -36.267 Dist. restrs. and SS energy: 2.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -460.224090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.224090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.807603 (E_RNA) where: Base-Base interactions energy: -341.784 where: short stacking energy: -127.681 Base-Backbone interact. energy: -1.155 local terms energy: -118.868358 where: bonds (distance) C4'-P energy: -11.441 bonds (distance) P-C4' energy: -19.266 flat angles C4'-P-C4' energy: -30.789 flat angles P-C4'-P energy: -18.235 tors. eta vs tors. theta energy: -39.138 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -359.298444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.298444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.540051 (E_RNA) where: Base-Base interactions energy: -264.485 where: short stacking energy: -85.984 Base-Backbone interact. energy: -0.494 local terms energy: -105.977750 where: bonds (distance) C4'-P energy: -16.202 bonds (distance) P-C4' energy: -25.560 flat angles C4'-P-C4' energy: -22.834 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -23.933 Dist. restrs. and SS energy: 9.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.417 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -574.708830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.708830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.002448 (E_RNA) where: Base-Base interactions energy: -406.552 where: short stacking energy: -156.706 Base-Backbone interact. energy: -0.001 local terms energy: -168.449168 where: bonds (distance) C4'-P energy: -27.658 bonds (distance) P-C4' energy: -30.829 flat angles C4'-P-C4' energy: -32.207 flat angles P-C4'-P energy: -26.034 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -560.390707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.390707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.582774 (E_RNA) where: Base-Base interactions energy: -400.983 where: short stacking energy: -153.957 Base-Backbone interact. energy: -0.004 local terms energy: -159.596365 where: bonds (distance) C4'-P energy: -27.097 bonds (distance) P-C4' energy: -33.391 flat angles C4'-P-C4' energy: -29.285 flat angles P-C4'-P energy: -20.804 tors. eta vs tors. theta energy: -49.019 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -527.193251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.193251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.371382 (E_RNA) where: Base-Base interactions energy: -377.901 where: short stacking energy: -142.553 Base-Backbone interact. energy: 2.193 local terms energy: -153.164263 where: bonds (distance) C4'-P energy: -27.697 bonds (distance) P-C4' energy: -24.036 flat angles C4'-P-C4' energy: -33.215 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -44.405 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.501 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -556.955542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.955542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.039656 (E_RNA) where: Base-Base interactions energy: -400.318 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.002 local terms energy: -156.720472 where: bonds (distance) C4'-P energy: -20.423 bonds (distance) P-C4' energy: -28.008 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -25.634 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -500.848495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.848495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.716678 (E_RNA) where: Base-Base interactions energy: -362.285 where: short stacking energy: -132.582 Base-Backbone interact. energy: 1.742 local terms energy: -141.172952 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -28.919 flat angles C4'-P-C4' energy: -24.961 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -38.997 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -524.732447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.732447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.100796 (E_RNA) where: Base-Base interactions energy: -382.321 where: short stacking energy: -149.576 Base-Backbone interact. energy: -0.003 local terms energy: -142.776491 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -22.376 flat angles C4'-P-C4' energy: -25.661 flat angles P-C4'-P energy: -21.454 tors. eta vs tors. theta energy: -47.675 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -501.250552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.250552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.819503 (E_RNA) where: Base-Base interactions energy: -361.109 where: short stacking energy: -131.713 Base-Backbone interact. energy: 0.029 local terms energy: -140.738668 where: bonds (distance) C4'-P energy: -28.366 bonds (distance) P-C4' energy: -18.822 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -41.214 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: 8, replica: 8 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -471.175743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.175743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.636796 (E_RNA) where: Base-Base interactions energy: -345.917 where: short stacking energy: -118.609 Base-Backbone interact. energy: -1.359 local terms energy: -126.360727 where: bonds (distance) C4'-P energy: -26.592 bonds (distance) P-C4' energy: -18.913 flat angles C4'-P-C4' energy: -23.916 flat angles P-C4'-P energy: -21.506 tors. eta vs tors. theta energy: -35.433 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: 9, replica: 7 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -459.745225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.745225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.051225 (E_RNA) where: Base-Base interactions energy: -349.998 where: short stacking energy: -130.584 Base-Backbone interact. energy: -1.108 local terms energy: -113.945089 where: bonds (distance) C4'-P energy: -16.198 bonds (distance) P-C4' energy: -19.592 flat angles C4'-P-C4' energy: -24.920 flat angles P-C4'-P energy: -18.373 tors. eta vs tors. theta energy: -34.862 Dist. restrs. and SS energy: 5.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -359.366501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.366501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.278751 (E_RNA) where: Base-Base interactions energy: -257.060 where: short stacking energy: -84.022 Base-Backbone interact. energy: 1.452 local terms energy: -108.103345 where: bonds (distance) C4'-P energy: -27.754 bonds (distance) P-C4' energy: -29.065 flat angles C4'-P-C4' energy: -11.123 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -25.234 Dist. restrs. and SS energy: 3.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -581.811157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.811157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.122684 (E_RNA) where: Base-Base interactions energy: -413.826 where: short stacking energy: -157.543 Base-Backbone interact. energy: -0.003 local terms energy: -168.293773 where: bonds (distance) C4'-P energy: -25.177 bonds (distance) P-C4' energy: -30.333 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -28.089 tors. eta vs tors. theta energy: -51.125 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -559.395615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.395615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.132387 (E_RNA) where: Base-Base interactions energy: -403.529 where: short stacking energy: -159.299 Base-Backbone interact. energy: -0.001 local terms energy: -156.602015 where: bonds (distance) C4'-P energy: -28.544 bonds (distance) P-C4' energy: -26.171 flat angles C4'-P-C4' energy: -28.407 flat angles P-C4'-P energy: -26.147 tors. eta vs tors. theta energy: -47.333 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: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -557.384300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.384300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.876441 (E_RNA) where: Base-Base interactions energy: -400.120 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.042 local terms energy: -157.715302 where: bonds (distance) C4'-P energy: -28.648 bonds (distance) P-C4' energy: -26.268 flat angles C4'-P-C4' energy: -27.676 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -533.129213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.129213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.339515 (E_RNA) where: Base-Base interactions energy: -387.145 where: short stacking energy: -146.655 Base-Backbone interact. energy: -0.005 local terms energy: -146.189329 where: bonds (distance) C4'-P energy: -22.559 bonds (distance) P-C4' energy: -25.608 flat angles C4'-P-C4' energy: -32.079 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -42.902 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -537.896752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.896752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.455383 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.001 local terms energy: -146.369754 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -20.545 tors. eta vs tors. theta energy: -47.300 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -485.192131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.192131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.826524 (E_RNA) where: Base-Base interactions energy: -355.590 where: short stacking energy: -125.111 Base-Backbone interact. energy: -0.501 local terms energy: -130.735562 where: bonds (distance) C4'-P energy: -26.818 bonds (distance) P-C4' energy: -21.226 flat angles C4'-P-C4' energy: -29.100 flat angles P-C4'-P energy: -14.742 tors. eta vs tors. theta energy: -38.849 Dist. restrs. and SS energy: 1.634 (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: 9 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -516.561600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.561600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.193148 (E_RNA) where: Base-Base interactions energy: -374.012 where: short stacking energy: -135.150 Base-Backbone interact. energy: -0.189 local terms energy: -142.992927 where: bonds (distance) C4'-P energy: -23.301 bonds (distance) P-C4' energy: -26.508 flat angles C4'-P-C4' energy: -30.187 flat angles P-C4'-P energy: -19.632 tors. eta vs tors. theta energy: -43.364 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -465.250576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.250576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.534563 (E_RNA) where: Base-Base interactions energy: -339.229 where: short stacking energy: -123.003 Base-Backbone interact. energy: 0.692 local terms energy: -127.997649 where: bonds (distance) C4'-P energy: -15.297 bonds (distance) P-C4' energy: -24.823 flat angles C4'-P-C4' energy: -28.542 flat angles P-C4'-P energy: -23.807 tors. eta vs tors. theta energy: -35.529 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -456.140933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.140933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.455804 (E_RNA) where: Base-Base interactions energy: -344.992 where: short stacking energy: -126.169 Base-Backbone interact. energy: -2.295 local terms energy: -112.168942 where: bonds (distance) C4'-P energy: -13.341 bonds (distance) P-C4' energy: -21.250 flat angles C4'-P-C4' energy: -17.421 flat angles P-C4'-P energy: -22.831 tors. eta vs tors. theta energy: -37.326 Dist. restrs. and SS energy: 3.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -367.275063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.275063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.843006 (E_RNA) where: Base-Base interactions energy: -271.305 where: short stacking energy: -97.312 Base-Backbone interact. energy: 1.019 local terms energy: -108.556841 where: bonds (distance) C4'-P energy: -21.050 bonds (distance) P-C4' energy: -29.145 flat angles C4'-P-C4' energy: -19.925 flat angles P-C4'-P energy: -14.744 tors. eta vs tors. theta energy: -23.692 Dist. restrs. and SS energy: 11.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -567.694563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.694563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.994194 (E_RNA) where: Base-Base interactions energy: -409.702 where: short stacking energy: -162.436 Base-Backbone interact. energy: -0.002 local terms energy: -158.290198 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -28.941 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -26.407 tors. eta vs tors. theta energy: -48.601 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: 265 Temperature: 0.950000 Total energy: -561.162209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.162209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.438462 (E_RNA) where: Base-Base interactions energy: -400.954 where: short stacking energy: -154.023 Base-Backbone interact. energy: -0.000 local terms energy: -160.484040 where: bonds (distance) C4'-P energy: -26.948 bonds (distance) P-C4' energy: -26.441 flat angles C4'-P-C4' energy: -30.157 flat angles P-C4'-P energy: -27.692 tors. eta vs tors. theta energy: -49.245 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -548.014965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.014965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.237624 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -152.264 Base-Backbone interact. energy: -0.018 local terms energy: -147.273470 where: bonds (distance) C4'-P energy: -22.719 bonds (distance) P-C4' energy: -24.685 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -18.495 tors. eta vs tors. theta energy: -50.007 Dist. restrs. and SS energy: 0.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -551.016109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.016109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.154993 (E_RNA) where: Base-Base interactions energy: -396.482 where: short stacking energy: -153.154 Base-Backbone interact. energy: -0.197 local terms energy: -155.476687 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -30.376 flat angles C4'-P-C4' energy: -30.440 flat angles P-C4'-P energy: -20.599 tors. eta vs tors. theta energy: -50.320 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: 5 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -521.366823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.366823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.638150 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -147.827 Base-Backbone interact. energy: 0.023 local terms energy: -131.748853 where: bonds (distance) C4'-P energy: -16.724 bonds (distance) P-C4' energy: -25.373 flat angles C4'-P-C4' energy: -27.692 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: -40.990 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -517.425735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.425735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.258078 (E_RNA) where: Base-Base interactions energy: -384.277 where: short stacking energy: -143.910 Base-Backbone interact. energy: -0.583 local terms energy: -133.398383 where: bonds (distance) C4'-P energy: -19.363 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.546 flat angles P-C4'-P energy: -16.391 tors. eta vs tors. theta energy: -42.127 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: 7, replica: 10 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -481.126958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.126958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.763922 (E_RNA) where: Base-Base interactions energy: -343.965 where: short stacking energy: -127.597 Base-Backbone interact. energy: 0.295 local terms energy: -141.093853 where: bonds (distance) C4'-P energy: -25.841 bonds (distance) P-C4' energy: -23.359 flat angles C4'-P-C4' energy: -30.405 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -37.478 Dist. restrs. and SS energy: 3.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -460.677756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.677756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.368338 (E_RNA) where: Base-Base interactions energy: -338.043 where: short stacking energy: -115.011 Base-Backbone interact. energy: 0.073 local terms energy: -127.398965 where: bonds (distance) C4'-P energy: -22.041 bonds (distance) P-C4' energy: -17.204 flat angles C4'-P-C4' energy: -25.004 flat angles P-C4'-P energy: -20.846 tors. eta vs tors. theta energy: -42.304 Dist. restrs. and SS energy: 4.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -447.902890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.902890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.242216 (E_RNA) where: Base-Base interactions energy: -335.535 where: short stacking energy: -120.664 Base-Backbone interact. energy: 0.366 local terms energy: -114.073256 where: bonds (distance) C4'-P energy: -10.316 bonds (distance) P-C4' energy: -25.447 flat angles C4'-P-C4' energy: -29.846 flat angles P-C4'-P energy: -10.460 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 1.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -380.497106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.497106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.246494 (E_RNA) where: Base-Base interactions energy: -273.621 where: short stacking energy: -98.484 Base-Backbone interact. energy: -0.588 local terms energy: -112.037874 where: bonds (distance) C4'-P energy: -22.803 bonds (distance) P-C4' energy: -27.050 flat angles C4'-P-C4' energy: -18.235 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -26.787 Dist. restrs. and SS energy: 5.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -569.751904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.751904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.072999 (E_RNA) where: Base-Base interactions energy: -403.160 where: short stacking energy: -157.108 Base-Backbone interact. energy: -0.009 local terms energy: -166.903748 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -32.593 flat angles C4'-P-C4' energy: -30.886 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -50.726 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -558.883175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.883175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.325637 (E_RNA) where: Base-Base interactions energy: -396.226 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.420 local terms energy: -162.680055 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -30.022 flat angles C4'-P-C4' energy: -28.226 flat angles P-C4'-P energy: -20.998 tors. eta vs tors. theta energy: -50.803 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -545.510105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.510105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.760947 (E_RNA) where: Base-Base interactions energy: -390.897 where: short stacking energy: -147.049 Base-Backbone interact. energy: -0.001 local terms energy: -154.862662 where: bonds (distance) C4'-P energy: -26.639 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -24.830 tors. eta vs tors. theta energy: -49.391 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: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -540.046023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.046023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.663494 (E_RNA) where: Base-Base interactions energy: -396.697 where: short stacking energy: -156.400 Base-Backbone interact. energy: -0.004 local terms energy: -143.962530 where: bonds (distance) C4'-P energy: -25.283 bonds (distance) P-C4' energy: -19.602 flat angles C4'-P-C4' energy: -28.737 flat angles P-C4'-P energy: -20.655 tors. eta vs tors. theta energy: -49.686 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: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -510.300388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.300388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.992740 (E_RNA) where: Base-Base interactions energy: -379.617 where: short stacking energy: -145.726 Base-Backbone interact. energy: -0.052 local terms energy: -131.323465 where: bonds (distance) C4'-P energy: -18.931 bonds (distance) P-C4' energy: -30.375 flat angles C4'-P-C4' energy: -30.641 flat angles P-C4'-P energy: -10.024 tors. eta vs tors. theta energy: -41.352 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: 5 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -504.109192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.109192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.546060 (E_RNA) where: Base-Base interactions energy: -360.885 where: short stacking energy: -137.149 Base-Backbone interact. energy: 0.830 local terms energy: -144.584023 where: bonds (distance) C4'-P energy: -27.193 bonds (distance) P-C4' energy: -23.420 flat angles C4'-P-C4' energy: -28.727 flat angles P-C4'-P energy: -23.319 tors. eta vs tors. theta energy: -41.926 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -476.223037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.223037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.852742 (E_RNA) where: Base-Base interactions energy: -338.168 where: short stacking energy: -125.408 Base-Backbone interact. energy: -0.024 local terms energy: -141.660385 where: bonds (distance) C4'-P energy: -27.782 bonds (distance) P-C4' energy: -22.730 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -38.395 Dist. restrs. and SS energy: 3.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -474.756584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.756584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.248837 (E_RNA) where: Base-Base interactions energy: -354.736 where: short stacking energy: -123.628 Base-Backbone interact. energy: -0.871 local terms energy: -123.641139 where: bonds (distance) C4'-P energy: -18.287 bonds (distance) P-C4' energy: -19.461 flat angles C4'-P-C4' energy: -27.544 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -37.166 Dist. restrs. and SS energy: 4.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -447.602523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.602523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.391378 (E_RNA) where: Base-Base interactions energy: -332.407 where: short stacking energy: -122.817 Base-Backbone interact. energy: -0.853 local terms energy: -117.130951 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -18.401 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -37.323 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: 10, replica: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -385.707393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.707393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.253569 (E_RNA) where: Base-Base interactions energy: -283.886 where: short stacking energy: -84.944 Base-Backbone interact. energy: -0.786 local terms energy: -107.581523 where: bonds (distance) C4'-P energy: -26.258 bonds (distance) P-C4' energy: -18.741 flat angles C4'-P-C4' energy: -25.005 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -21.587 Dist. restrs. and SS energy: 6.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -562.465744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.465744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.737669 (E_RNA) where: Base-Base interactions energy: -403.649 where: short stacking energy: -156.944 Base-Backbone interact. energy: -0.064 local terms energy: -159.024363 where: bonds (distance) C4'-P energy: -29.907 bonds (distance) P-C4' energy: -31.967 flat angles C4'-P-C4' energy: -27.328 flat angles P-C4'-P energy: -20.488 tors. eta vs tors. theta energy: -49.334 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: 267 Temperature: 0.950000 Total energy: -555.094730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.094730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.493345 (E_RNA) where: Base-Base interactions energy: -397.320 where: short stacking energy: -149.717 Base-Backbone interact. energy: -0.880 local terms energy: -157.293173 where: bonds (distance) C4'-P energy: -26.188 bonds (distance) P-C4' energy: -29.619 flat angles C4'-P-C4' energy: -30.277 flat angles P-C4'-P energy: -24.847 tors. eta vs tors. theta energy: -46.363 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -559.262205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.262205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.510074 (E_RNA) where: Base-Base interactions energy: -402.364 where: short stacking energy: -157.326 Base-Backbone interact. energy: -0.001 local terms energy: -157.144717 where: bonds (distance) C4'-P energy: -21.045 bonds (distance) P-C4' energy: -34.084 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -50.739 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -553.853877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.853877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.950396 (E_RNA) where: Base-Base interactions energy: -402.320 where: short stacking energy: -150.569 Base-Backbone interact. energy: -0.010 local terms energy: -151.620621 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -32.362 flat angles C4'-P-C4' energy: -30.046 flat angles P-C4'-P energy: -23.490 tors. eta vs tors. theta energy: -49.813 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: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -515.991137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.991137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.131109 (E_RNA) where: Base-Base interactions energy: -373.663 where: short stacking energy: -139.223 Base-Backbone interact. energy: 2.331 local terms energy: -144.798577 where: bonds (distance) C4'-P energy: -25.730 bonds (distance) P-C4' energy: -26.829 flat angles C4'-P-C4' energy: -30.731 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -41.552 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -506.894586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.894586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.713719 (E_RNA) where: Base-Base interactions energy: -378.701 where: short stacking energy: -146.125 Base-Backbone interact. energy: -0.178 local terms energy: -129.373477 where: bonds (distance) C4'-P energy: -20.746 bonds (distance) P-C4' energy: -24.747 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -12.499 tors. eta vs tors. theta energy: -44.159 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.539 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -487.350802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.350802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.961540 (E_RNA) where: Base-Base interactions energy: -362.252 where: short stacking energy: -133.476 Base-Backbone interact. energy: -0.199 local terms energy: -126.510597 where: bonds (distance) C4'-P energy: -16.505 bonds (distance) P-C4' energy: -23.893 flat angles C4'-P-C4' energy: -25.086 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -37.335 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: 8, replica: 8 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -470.725268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.725268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.436834 (E_RNA) where: Base-Base interactions energy: -344.527 where: short stacking energy: -128.623 Base-Backbone interact. energy: 0.865 local terms energy: -128.775401 where: bonds (distance) C4'-P energy: -22.273 bonds (distance) P-C4' energy: -20.077 flat angles C4'-P-C4' energy: -29.139 flat angles P-C4'-P energy: -17.453 tors. eta vs tors. theta energy: -39.833 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -466.913716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.913716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.563506 (E_RNA) where: Base-Base interactions energy: -348.791 where: short stacking energy: -124.078 Base-Backbone interact. energy: -0.557 local terms energy: -118.215660 where: bonds (distance) C4'-P energy: -13.426 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -24.428 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -37.779 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -376.564695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.564695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.057829 (E_RNA) where: Base-Base interactions energy: -266.720 where: short stacking energy: -88.946 Base-Backbone interact. energy: 1.092 local terms energy: -116.430507 where: bonds (distance) C4'-P energy: -20.787 bonds (distance) P-C4' energy: -22.918 flat angles C4'-P-C4' energy: -26.754 flat angles P-C4'-P energy: -18.930 tors. eta vs tors. theta energy: -27.042 Dist. restrs. and SS energy: 5.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -564.463713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.463713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.000652 (E_RNA) where: Base-Base interactions energy: -398.649 where: short stacking energy: -150.554 Base-Backbone interact. energy: -0.002 local terms energy: -166.350112 where: bonds (distance) C4'-P energy: -30.207 bonds (distance) P-C4' energy: -28.391 flat angles C4'-P-C4' energy: -31.337 flat angles P-C4'-P energy: -26.069 tors. eta vs tors. theta energy: -50.346 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: 2, replica: 4 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -558.352330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.352330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.756879 (E_RNA) where: Base-Base interactions energy: -400.947 where: short stacking energy: -156.620 Base-Backbone interact. energy: -0.002 local terms energy: -157.807929 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -32.260 flat angles C4'-P-C4' energy: -25.805 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -49.216 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: 1 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -560.894483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.894483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.254383 (E_RNA) where: Base-Base interactions energy: -405.794 where: short stacking energy: -157.594 Base-Backbone interact. energy: -0.001 local terms energy: -155.459280 where: bonds (distance) C4'-P energy: -24.236 bonds (distance) P-C4' energy: -22.605 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -27.627 tors. eta vs tors. theta energy: -50.291 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: 268 Temperature: 1.050000 Total energy: -545.113729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.113729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.285276 (E_RNA) where: Base-Base interactions energy: -390.646 where: short stacking energy: -151.282 Base-Backbone interact. energy: -0.089 local terms energy: -154.550096 where: bonds (distance) C4'-P energy: -28.948 bonds (distance) P-C4' energy: -25.489 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -21.329 tors. eta vs tors. theta energy: -49.381 Dist. restrs. and SS energy: 0.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -514.989981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.989981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.552377 (E_RNA) where: Base-Base interactions energy: -382.901 where: short stacking energy: -145.424 Base-Backbone interact. energy: 2.864 local terms energy: -135.515448 where: bonds (distance) C4'-P energy: -19.776 bonds (distance) P-C4' energy: -23.500 flat angles C4'-P-C4' energy: -27.113 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: -43.723 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -512.071462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.071462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.683117 (E_RNA) where: Base-Base interactions energy: -373.548 where: short stacking energy: -141.877 Base-Backbone interact. energy: -0.215 local terms energy: -138.920022 where: bonds (distance) C4'-P energy: -15.686 bonds (distance) P-C4' energy: -26.398 flat angles C4'-P-C4' energy: -28.603 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -42.693 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -476.442291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.442291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.640508 (E_RNA) where: Base-Base interactions energy: -358.912 where: short stacking energy: -129.507 Base-Backbone interact. energy: 1.164 local terms energy: -120.892710 where: bonds (distance) C4'-P energy: -12.664 bonds (distance) P-C4' energy: -20.061 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -41.081 Dist. restrs. and SS energy: 2.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -473.522282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.522282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.803289 (E_RNA) where: Base-Base interactions energy: -340.469 where: short stacking energy: -113.469 Base-Backbone interact. energy: -0.933 local terms energy: -132.401239 where: bonds (distance) C4'-P energy: -30.357 bonds (distance) P-C4' energy: -25.481 flat angles C4'-P-C4' energy: -26.769 flat angles P-C4'-P energy: -13.660 tors. eta vs tors. theta energy: -36.135 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: 7 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -454.483776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.483776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.484323 (E_RNA) where: Base-Base interactions energy: -322.477 where: short stacking energy: -115.061 Base-Backbone interact. energy: 0.859 local terms energy: -133.866423 where: bonds (distance) C4'-P energy: -29.593 bonds (distance) P-C4' energy: -24.719 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -20.645 tors. eta vs tors. theta energy: -34.852 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: 10, replica: 2 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -368.816417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.816417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.147294 (E_RNA) where: Base-Base interactions energy: -264.856 where: short stacking energy: -91.675 Base-Backbone interact. energy: -0.403 local terms energy: -111.888369 where: bonds (distance) C4'-P energy: -19.898 bonds (distance) P-C4' energy: -24.419 flat angles C4'-P-C4' energy: -29.140 flat angles P-C4'-P energy: -10.786 tors. eta vs tors. theta energy: -27.646 Dist. restrs. and SS energy: 8.331 (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: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -562.819007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.819007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.978864 (E_RNA) where: Base-Base interactions energy: -405.004 where: short stacking energy: -158.947 Base-Backbone interact. energy: -0.001 local terms energy: -157.974322 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -24.856 flat angles C4'-P-C4' energy: -35.066 flat angles P-C4'-P energy: -22.140 tors. eta vs tors. theta energy: -49.505 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: 269 Temperature: 0.950000 Total energy: -558.100367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.100367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.442212 (E_RNA) where: Base-Base interactions energy: -403.834 where: short stacking energy: -155.707 Base-Backbone interact. energy: -0.211 local terms energy: -154.397555 where: bonds (distance) C4'-P energy: -24.476 bonds (distance) P-C4' energy: -22.931 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.806 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: 1 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -546.043313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.043313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.262945 (E_RNA) where: Base-Base interactions energy: -392.217 where: short stacking energy: -148.988 Base-Backbone interact. energy: -0.003 local terms energy: -154.042809 where: bonds (distance) C4'-P energy: -24.070 bonds (distance) P-C4' energy: -31.051 flat angles C4'-P-C4' energy: -26.117 flat angles P-C4'-P energy: -23.562 tors. eta vs tors. theta energy: -49.244 Dist. restrs. and SS energy: 0.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -542.259579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.259579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.538316 (E_RNA) where: Base-Base interactions energy: -392.000 where: short stacking energy: -152.121 Base-Backbone interact. energy: -0.009 local terms energy: -151.529895 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -34.815 flat angles C4'-P-C4' energy: -28.836 flat angles P-C4'-P energy: -19.598 tors. eta vs tors. theta energy: -48.976 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: 5, replica: 5 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -527.450188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.450188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.679205 (E_RNA) where: Base-Base interactions energy: -388.881 where: short stacking energy: -144.421 Base-Backbone interact. energy: -0.005 local terms energy: -140.453313 where: bonds (distance) C4'-P energy: -17.672 bonds (distance) P-C4' energy: -29.567 flat angles C4'-P-C4' energy: -27.829 flat angles P-C4'-P energy: -19.242 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.660 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -472.410437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.410437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.124193 (E_RNA) where: Base-Base interactions energy: -349.246 where: short stacking energy: -130.095 Base-Backbone interact. energy: 0.438 local terms energy: -126.316153 where: bonds (distance) C4'-P energy: -24.049 bonds (distance) P-C4' energy: -21.934 flat angles C4'-P-C4' energy: -27.126 flat angles P-C4'-P energy: -15.379 tors. eta vs tors. theta energy: -37.828 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -493.959105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.959105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.079717 (E_RNA) where: Base-Base interactions energy: -363.545 where: short stacking energy: -135.486 Base-Backbone interact. energy: 1.743 local terms energy: -133.277800 where: bonds (distance) C4'-P energy: -22.653 bonds (distance) P-C4' energy: -24.510 flat angles C4'-P-C4' energy: -28.098 flat angles P-C4'-P energy: -18.555 tors. eta vs tors. theta energy: -39.461 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -473.323940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.323940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.209872 (E_RNA) where: Base-Base interactions energy: -335.491 where: short stacking energy: -119.579 Base-Backbone interact. energy: -2.607 local terms energy: -137.111733 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -19.254 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -20.876 tors. eta vs tors. theta energy: -39.240 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -472.993615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.993615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.341602 (E_RNA) where: Base-Base interactions energy: -348.719 where: short stacking energy: -125.064 Base-Backbone interact. energy: -1.157 local terms energy: -124.465500 where: bonds (distance) C4'-P energy: -17.090 bonds (distance) P-C4' energy: -22.342 flat angles C4'-P-C4' energy: -25.784 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -39.936 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: 10, replica: 2 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -391.457367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.457367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.713844 (E_RNA) where: Base-Base interactions energy: -300.664 where: short stacking energy: -99.343 Base-Backbone interact. energy: -0.007 local terms energy: -96.043418 where: bonds (distance) C4'-P energy: -20.658 bonds (distance) P-C4' energy: -19.303 flat angles C4'-P-C4' energy: -11.812 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -24.272 Dist. restrs. and SS energy: 5.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -568.342516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.342516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.524426 (E_RNA) where: Base-Base interactions energy: -408.696 where: short stacking energy: -160.141 Base-Backbone interact. energy: -0.002 local terms energy: -159.825896 where: bonds (distance) C4'-P energy: -27.645 bonds (distance) P-C4' energy: -26.353 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -50.364 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -553.502288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.502288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.626945 (E_RNA) where: Base-Base interactions energy: -402.360 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.001 local terms energy: -151.265955 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -26.276 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -24.616 tors. eta vs tors. theta energy: -47.340 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -550.785331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.785331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.882105 (E_RNA) where: Base-Base interactions energy: -399.325 where: short stacking energy: -156.778 Base-Backbone interact. energy: -0.006 local terms energy: -151.550713 where: bonds (distance) C4'-P energy: -24.442 bonds (distance) P-C4' energy: -31.395 flat angles C4'-P-C4' energy: -29.087 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -541.686899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.686899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.821770 (E_RNA) where: Base-Base interactions energy: -393.316 where: short stacking energy: -147.821 Base-Backbone interact. energy: -0.158 local terms energy: -148.347516 where: bonds (distance) C4'-P energy: -26.360 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -21.584 flat angles P-C4'-P energy: -23.312 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -528.982397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.982397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.353649 (E_RNA) where: Base-Base interactions energy: -378.040 where: short stacking energy: -138.688 Base-Backbone interact. energy: -0.016 local terms energy: -151.607088 where: bonds (distance) C4'-P energy: -25.952 bonds (distance) P-C4' energy: -25.917 flat angles C4'-P-C4' energy: -26.808 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -45.913 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.310 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -492.283062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.283062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.724219 (E_RNA) where: Base-Base interactions energy: -350.960 where: short stacking energy: -121.462 Base-Backbone interact. energy: -0.724 local terms energy: -141.040586 where: bonds (distance) C4'-P energy: -26.734 bonds (distance) P-C4' energy: -23.555 flat angles C4'-P-C4' energy: -29.714 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -39.049 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -476.893714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.893714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.460695 (E_RNA) where: Base-Base interactions energy: -352.632 where: short stacking energy: -122.753 Base-Backbone interact. energy: -0.959 local terms energy: -126.869226 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -25.327 flat angles P-C4'-P energy: -15.381 tors. eta vs tors. theta energy: -37.819 Dist. restrs. and SS energy: 3.567 (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: 9 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -505.234862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.234862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.575373 (E_RNA) where: Base-Base interactions energy: -375.104 where: short stacking energy: -136.720 Base-Backbone interact. energy: 0.047 local terms energy: -130.518600 where: bonds (distance) C4'-P energy: -10.176 bonds (distance) P-C4' energy: -25.460 flat angles C4'-P-C4' energy: -32.216 flat angles P-C4'-P energy: -21.096 tors. eta vs tors. theta energy: -41.571 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -476.242820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.242820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.895166 (E_RNA) where: Base-Base interactions energy: -335.621 where: short stacking energy: -110.484 Base-Backbone interact. energy: 0.254 local terms energy: -141.528335 where: bonds (distance) C4'-P energy: -19.294 bonds (distance) P-C4' energy: -32.447 flat angles C4'-P-C4' energy: -30.552 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: -39.317 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -368.106103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.106103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.950219 (E_RNA) where: Base-Base interactions energy: -274.317 where: short stacking energy: -91.811 Base-Backbone interact. energy: -1.010 local terms energy: -97.623787 where: bonds (distance) C4'-P energy: -14.472 bonds (distance) P-C4' energy: -25.215 flat angles C4'-P-C4' energy: -19.136 flat angles P-C4'-P energy: -14.970 tors. eta vs tors. theta energy: -23.830 Dist. restrs. and SS energy: 4.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -574.276277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.276277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.499244 (E_RNA) where: Base-Base interactions energy: -410.161 where: short stacking energy: -160.122 Base-Backbone interact. energy: -0.079 local terms energy: -164.259352 where: bonds (distance) C4'-P energy: -25.734 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -24.911 tors. eta vs tors. theta energy: -51.724 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: 4 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -561.905140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.905140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.013331 (E_RNA) where: Base-Base interactions energy: -401.075 where: short stacking energy: -154.272 Base-Backbone interact. energy: -0.018 local terms energy: -160.920376 where: bonds (distance) C4'-P energy: -26.648 bonds (distance) P-C4' energy: -28.724 flat angles C4'-P-C4' energy: -31.227 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -49.780 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -558.429258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.429258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.801143 (E_RNA) where: Base-Base interactions energy: -399.804 where: short stacking energy: -157.718 Base-Backbone interact. energy: -0.157 local terms energy: -158.840620 where: bonds (distance) C4'-P energy: -25.051 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -50.727 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -537.413814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.413814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.125666 (E_RNA) where: Base-Base interactions energy: -387.741 where: short stacking energy: -145.762 Base-Backbone interact. energy: -0.005 local terms energy: -150.379765 where: bonds (distance) C4'-P energy: -27.335 bonds (distance) P-C4' energy: -23.477 flat angles C4'-P-C4' energy: -26.884 flat angles P-C4'-P energy: -26.006 tors. eta vs tors. theta energy: -46.677 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: 5, replica: 5 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -517.361171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.361171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.697582 (E_RNA) where: Base-Base interactions energy: -372.417 where: short stacking energy: -138.494 Base-Backbone interact. energy: -0.047 local terms energy: -145.232850 where: bonds (distance) C4'-P energy: -24.179 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -27.334 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -42.608 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -505.331438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.331438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.031694 (E_RNA) where: Base-Base interactions energy: -373.540 where: short stacking energy: -137.781 Base-Backbone interact. energy: 0.043 local terms energy: -132.534989 where: bonds (distance) C4'-P energy: -20.636 bonds (distance) P-C4' energy: -19.580 flat angles C4'-P-C4' energy: -29.458 flat angles P-C4'-P energy: -22.666 tors. eta vs tors. theta energy: -40.196 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: 7, replica: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -484.973098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.973098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.706000 (E_RNA) where: Base-Base interactions energy: -348.351 where: short stacking energy: -128.761 Base-Backbone interact. energy: -0.900 local terms energy: -137.454324 where: bonds (distance) C4'-P energy: -28.910 bonds (distance) P-C4' energy: -24.702 flat angles C4'-P-C4' energy: -21.620 flat angles P-C4'-P energy: -23.394 tors. eta vs tors. theta energy: -38.829 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: 8, replica: 9 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -504.466575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.466575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.298851 (E_RNA) where: Base-Base interactions energy: -373.901 where: short stacking energy: -141.165 Base-Backbone interact. energy: -0.200 local terms energy: -131.197926 where: bonds (distance) C4'-P energy: -20.672 bonds (distance) P-C4' energy: -25.772 flat angles C4'-P-C4' energy: -29.638 flat angles P-C4'-P energy: -15.284 tors. eta vs tors. theta energy: -39.832 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -456.960549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.960549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.825291 (E_RNA) where: Base-Base interactions energy: -328.553 where: short stacking energy: -117.011 Base-Backbone interact. energy: -1.197 local terms energy: -130.075309 where: bonds (distance) C4'-P energy: -20.429 bonds (distance) P-C4' energy: -22.907 flat angles C4'-P-C4' energy: -26.139 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -34.050 Dist. restrs. and SS energy: 2.865 (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: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -372.523693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.523693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.709494 (E_RNA) where: Base-Base interactions energy: -275.626 where: short stacking energy: -94.186 Base-Backbone interact. energy: 1.129 local terms energy: -104.212495 where: bonds (distance) C4'-P energy: -17.224 bonds (distance) P-C4' energy: -20.145 flat angles C4'-P-C4' energy: -31.002 flat angles P-C4'-P energy: -15.468 tors. eta vs tors. theta energy: -20.374 Dist. restrs. and SS energy: 6.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -568.669503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.669503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.259690 (E_RNA) where: Base-Base interactions energy: -404.433 where: short stacking energy: -156.936 Base-Backbone interact. energy: -0.001 local terms energy: -164.825595 where: bonds (distance) C4'-P energy: -25.833 bonds (distance) P-C4' energy: -29.733 flat angles C4'-P-C4' energy: -32.413 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -51.397 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -564.637608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.637608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.933806 (E_RNA) where: Base-Base interactions energy: -400.717 where: short stacking energy: -158.720 Base-Backbone interact. energy: -0.003 local terms energy: -164.213901 where: bonds (distance) C4'-P energy: -27.969 bonds (distance) P-C4' energy: -26.887 flat angles C4'-P-C4' energy: -34.558 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -548.397606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.397606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.687419 (E_RNA) where: Base-Base interactions energy: -394.689 where: short stacking energy: -152.579 Base-Backbone interact. energy: -0.010 local terms energy: -153.988530 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -29.102 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -46.092 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: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -545.688095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.688095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.948178 (E_RNA) where: Base-Base interactions energy: -392.514 where: short stacking energy: -152.337 Base-Backbone interact. energy: 0.553 local terms energy: -153.987250 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -27.701 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -22.619 tors. eta vs tors. theta energy: -51.288 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -511.698046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.698046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.118790 (E_RNA) where: Base-Base interactions energy: -368.401 where: short stacking energy: -134.972 Base-Backbone interact. energy: -0.007 local terms energy: -143.711288 where: bonds (distance) C4'-P energy: -23.688 bonds (distance) P-C4' energy: -28.250 flat angles C4'-P-C4' energy: -31.408 flat angles P-C4'-P energy: -13.349 tors. eta vs tors. theta energy: -47.016 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -496.540812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.540812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.636703 (E_RNA) where: Base-Base interactions energy: -353.490 where: short stacking energy: -123.117 Base-Backbone interact. energy: -0.623 local terms energy: -146.523661 where: bonds (distance) C4'-P energy: -25.306 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -29.871 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -41.356 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: 7, replica: 9 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -512.290472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.290472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.991841 (E_RNA) where: Base-Base interactions energy: -372.790 where: short stacking energy: -139.891 Base-Backbone interact. energy: 0.866 local terms energy: -141.068546 where: bonds (distance) C4'-P energy: -22.359 bonds (distance) P-C4' energy: -24.690 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -39.914 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: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -466.861768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.861768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.365792 (E_RNA) where: Base-Base interactions energy: -341.554 where: short stacking energy: -121.781 Base-Backbone interact. energy: 0.846 local terms energy: -128.657687 where: bonds (distance) C4'-P energy: -20.811 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -29.983 flat angles P-C4'-P energy: -19.071 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 2.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -467.914019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.914019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.900877 (E_RNA) where: Base-Base interactions energy: -340.327 where: short stacking energy: -121.966 Base-Backbone interact. energy: -0.930 local terms energy: -131.643159 where: bonds (distance) C4'-P energy: -19.257 bonds (distance) P-C4' energy: -24.544 flat angles C4'-P-C4' energy: -27.317 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -39.276 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: 10, replica: 2 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -383.044710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.044710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.924041 (E_RNA) where: Base-Base interactions energy: -271.757 where: short stacking energy: -92.710 Base-Backbone interact. energy: -0.434 local terms energy: -120.733366 where: bonds (distance) C4'-P energy: -24.151 bonds (distance) P-C4' energy: -28.133 flat angles C4'-P-C4' energy: -27.028 flat angles P-C4'-P energy: -15.445 tors. eta vs tors. theta energy: -25.977 Dist. restrs. and SS energy: 9.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -566.624162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.624162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.989398 (E_RNA) where: Base-Base interactions energy: -406.934 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.000 local terms energy: -160.055093 where: bonds (distance) C4'-P energy: -23.979 bonds (distance) P-C4' energy: -25.809 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -51.235 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -550.048397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.048397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.268723 (E_RNA) where: Base-Base interactions energy: -395.936 where: short stacking energy: -149.958 Base-Backbone interact. energy: -0.279 local terms energy: -154.054137 where: bonds (distance) C4'-P energy: -24.731 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -32.537 flat angles P-C4'-P energy: -21.325 tors. eta vs tors. theta energy: -47.674 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: 4 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -551.714318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.714318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.026065 (E_RNA) where: Base-Base interactions energy: -398.806 where: short stacking energy: -150.843 Base-Backbone interact. energy: -0.042 local terms energy: -153.177629 where: bonds (distance) C4'-P energy: -17.880 bonds (distance) P-C4' energy: -27.375 flat angles C4'-P-C4' energy: -29.792 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -53.278 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -548.669920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.669920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.132960 (E_RNA) where: Base-Base interactions energy: -396.076 where: short stacking energy: -152.780 Base-Backbone interact. energy: 0.331 local terms energy: -153.387600 where: bonds (distance) C4'-P energy: -21.694 bonds (distance) P-C4' energy: -25.625 flat angles C4'-P-C4' energy: -31.435 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -48.254 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -543.688963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.688963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.843935 (E_RNA) where: Base-Base interactions energy: -391.603 where: short stacking energy: -152.445 Base-Backbone interact. energy: -0.012 local terms energy: -152.424122 where: bonds (distance) C4'-P energy: -21.862 bonds (distance) P-C4' energy: -25.337 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -27.027 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 0.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.196 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -512.092645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.092645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.617905 (E_RNA) where: Base-Base interactions energy: -378.275 where: short stacking energy: -141.543 Base-Backbone interact. energy: -0.299 local terms energy: -134.043213 where: bonds (distance) C4'-P energy: -20.440 bonds (distance) P-C4' energy: -25.294 flat angles C4'-P-C4' energy: -26.828 flat angles P-C4'-P energy: -19.730 tors. eta vs tors. theta energy: -41.752 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -484.961803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.961803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.228732 (E_RNA) where: Base-Base interactions energy: -357.681 where: short stacking energy: -130.608 Base-Backbone interact. energy: -0.206 local terms energy: -129.341114 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -21.972 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -17.476 tors. eta vs tors. theta energy: -39.124 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: 8, replica: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -470.232349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.232349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.516520 (E_RNA) where: Base-Base interactions energy: -340.981 where: short stacking energy: -123.782 Base-Backbone interact. energy: 1.970 local terms energy: -132.505366 where: bonds (distance) C4'-P energy: -24.251 bonds (distance) P-C4' energy: -26.161 flat angles C4'-P-C4' energy: -27.374 flat angles P-C4'-P energy: -16.885 tors. eta vs tors. theta energy: -37.835 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -461.248954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.248954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.594108 (E_RNA) where: Base-Base interactions energy: -334.817 where: short stacking energy: -124.497 Base-Backbone interact. energy: -1.081 local terms energy: -127.696283 where: bonds (distance) C4'-P energy: -17.727 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -37.567 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: 10, replica: 2 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -388.219165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.219165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.090154 (E_RNA) where: Base-Base interactions energy: -289.130 where: short stacking energy: -95.059 Base-Backbone interact. energy: 1.882 local terms energy: -108.842610 where: bonds (distance) C4'-P energy: -21.980 bonds (distance) P-C4' energy: -22.779 flat angles C4'-P-C4' energy: -29.912 flat angles P-C4'-P energy: -11.834 tors. eta vs tors. theta energy: -22.338 Dist. restrs. and SS energy: 7.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -570.990119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.990119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.320993 (E_RNA) where: Base-Base interactions energy: -415.714 where: short stacking energy: -159.427 Base-Backbone interact. energy: -0.000 local terms energy: -155.606367 where: bonds (distance) C4'-P energy: -27.235 bonds (distance) P-C4' energy: -20.115 flat angles C4'-P-C4' energy: -31.596 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -50.593 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -565.773838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.773838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.931081 (E_RNA) where: Base-Base interactions energy: -405.698 where: short stacking energy: -155.064 Base-Backbone interact. energy: -0.001 local terms energy: -160.232425 where: bonds (distance) C4'-P energy: -29.566 bonds (distance) P-C4' energy: -23.149 flat angles C4'-P-C4' energy: -31.642 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -51.323 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: 4 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -559.108394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.108394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.557737 (E_RNA) where: Base-Base interactions energy: -405.629 where: short stacking energy: -162.621 Base-Backbone interact. energy: -0.002 local terms energy: -153.926934 where: bonds (distance) C4'-P energy: -28.240 bonds (distance) P-C4' energy: -21.093 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -561.561879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.561879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.869289 (E_RNA) where: Base-Base interactions energy: -393.005 where: short stacking energy: -152.647 Base-Backbone interact. energy: -0.003 local terms energy: -168.861040 where: bonds (distance) C4'-P energy: -29.384 bonds (distance) P-C4' energy: -28.240 flat angles C4'-P-C4' energy: -35.047 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -49.240 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -541.428915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.428915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.697551 (E_RNA) where: Base-Base interactions energy: -391.420 where: short stacking energy: -152.395 Base-Backbone interact. energy: -0.002 local terms energy: -150.276367 where: bonds (distance) C4'-P energy: -27.719 bonds (distance) P-C4' energy: -25.551 flat angles C4'-P-C4' energy: -30.570 flat angles P-C4'-P energy: -19.965 tors. eta vs tors. theta energy: -46.472 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: 9 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -519.086759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.086759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.615285 (E_RNA) where: Base-Base interactions energy: -385.113 where: short stacking energy: -149.971 Base-Backbone interact. energy: -0.162 local terms energy: -134.674869 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -24.861 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -21.103 tors. eta vs tors. theta energy: -41.804 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.334 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -465.994166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.994166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.479559 (E_RNA) where: Base-Base interactions energy: -351.963 where: short stacking energy: -133.405 Base-Backbone interact. energy: 0.029 local terms energy: -117.545390 where: bonds (distance) C4'-P energy: -18.742 bonds (distance) P-C4' energy: -15.936 flat angles C4'-P-C4' energy: -21.340 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -40.661 Dist. restrs. and SS energy: 3.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -491.633831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.633831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.046847 (E_RNA) where: Base-Base interactions energy: -351.992 where: short stacking energy: -125.323 Base-Backbone interact. energy: 0.387 local terms energy: -141.441614 where: bonds (distance) C4'-P energy: -23.440 bonds (distance) P-C4' energy: -30.130 flat angles C4'-P-C4' energy: -27.913 flat angles P-C4'-P energy: -19.169 tors. eta vs tors. theta energy: -40.790 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: 9, replica: 8 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -449.951814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.951814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.470504 (E_RNA) where: Base-Base interactions energy: -326.875 where: short stacking energy: -118.187 Base-Backbone interact. energy: -1.100 local terms energy: -125.495386 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -21.402 flat angles C4'-P-C4' energy: -21.370 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -36.374 Dist. restrs. and SS energy: 3.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -373.457103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.457103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.938736 (E_RNA) where: Base-Base interactions energy: -267.763 where: short stacking energy: -85.578 Base-Backbone interact. energy: -0.995 local terms energy: -109.180693 where: bonds (distance) C4'-P energy: -14.874 bonds (distance) P-C4' energy: -27.370 flat angles C4'-P-C4' energy: -25.672 flat angles P-C4'-P energy: -16.049 tors. eta vs tors. theta energy: -25.215 Dist. restrs. and SS energy: 4.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -570.189772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.189772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.370447 (E_RNA) where: Base-Base interactions energy: -407.851 where: short stacking energy: -157.355 Base-Backbone interact. energy: -0.002 local terms energy: -162.516886 where: bonds (distance) C4'-P energy: -25.718 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -32.146 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -50.169 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: 4 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -564.072891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.072891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.552114 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -157.925 Base-Backbone interact. energy: -0.005 local terms energy: -160.116054 where: bonds (distance) C4'-P energy: -25.842 bonds (distance) P-C4' energy: -26.306 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -50.253 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: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -557.491459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.491459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.129463 (E_RNA) where: Base-Base interactions energy: -397.770 where: short stacking energy: -160.693 Base-Backbone interact. energy: -0.000 local terms energy: -160.359433 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -28.599 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -19.770 tors. eta vs tors. theta energy: -50.240 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: 5 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -548.682489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.682489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.952404 (E_RNA) where: Base-Base interactions energy: -389.301 where: short stacking energy: -155.507 Base-Backbone interact. energy: -0.005 local terms energy: -159.646710 where: bonds (distance) C4'-P energy: -26.695 bonds (distance) P-C4' energy: -25.975 flat angles C4'-P-C4' energy: -31.377 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -51.745 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: 1 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -551.867923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.867923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.061343 (E_RNA) where: Base-Base interactions energy: -399.036 where: short stacking energy: -151.547 Base-Backbone interact. energy: -0.001 local terms energy: -153.024567 where: bonds (distance) C4'-P energy: -29.029 bonds (distance) P-C4' energy: -32.173 flat angles C4'-P-C4' energy: -26.767 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -48.647 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -519.715704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.715704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.501825 (E_RNA) where: Base-Base interactions energy: -375.729 where: short stacking energy: -143.154 Base-Backbone interact. energy: -0.118 local terms energy: -144.655452 where: bonds (distance) C4'-P energy: -23.897 bonds (distance) P-C4' energy: -25.291 flat angles C4'-P-C4' energy: -30.276 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -42.574 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -475.110549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.110549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.675756 (E_RNA) where: Base-Base interactions energy: -347.820 where: short stacking energy: -122.249 Base-Backbone interact. energy: -0.796 local terms energy: -133.059767 where: bonds (distance) C4'-P energy: -25.443 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -12.323 tors. eta vs tors. theta energy: -39.039 Dist. restrs. and SS energy: 6.565 (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: 8 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -461.966421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.966421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.971246 (E_RNA) where: Base-Base interactions energy: -343.278 where: short stacking energy: -128.576 Base-Backbone interact. energy: 0.428 local terms energy: -123.121478 where: bonds (distance) C4'-P energy: -16.333 bonds (distance) P-C4' energy: -27.804 flat angles C4'-P-C4' energy: -22.009 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: -36.216 Dist. restrs. and SS energy: 4.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -445.734469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.734469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.962727 (E_RNA) where: Base-Base interactions energy: -329.857 where: short stacking energy: -114.572 Base-Backbone interact. energy: -0.130 local terms energy: -116.975758 where: bonds (distance) C4'-P energy: -23.138 bonds (distance) P-C4' energy: -16.751 flat angles C4'-P-C4' energy: -23.455 flat angles P-C4'-P energy: -20.134 tors. eta vs tors. theta energy: -33.498 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -345.624241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.624241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.043915 (E_RNA) where: Base-Base interactions energy: -262.942 where: short stacking energy: -84.678 Base-Backbone interact. energy: -0.850 local terms energy: -88.251796 where: bonds (distance) C4'-P energy: -19.593 bonds (distance) P-C4' energy: -14.800 flat angles C4'-P-C4' energy: -21.393 flat angles P-C4'-P energy: -11.852 tors. eta vs tors. theta energy: -20.614 Dist. restrs. and SS energy: 6.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -570.902059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.902059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.247785 (E_RNA) where: Base-Base interactions energy: -407.013 where: short stacking energy: -159.678 Base-Backbone interact. energy: -0.001 local terms energy: -164.234379 where: bonds (distance) C4'-P energy: -25.004 bonds (distance) P-C4' energy: -29.190 flat angles C4'-P-C4' energy: -34.107 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -559.182328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.182328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.454040 (E_RNA) where: Base-Base interactions energy: -399.283 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.123 local terms energy: -162.048621 where: bonds (distance) C4'-P energy: -22.857 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -51.006 Dist. restrs. and SS energy: 2.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -556.534413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.534413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.861119 (E_RNA) where: Base-Base interactions energy: -399.851 where: short stacking energy: -149.706 Base-Backbone interact. energy: -0.241 local terms energy: -157.295357 where: bonds (distance) C4'-P energy: -24.583 bonds (distance) P-C4' energy: -30.678 flat angles C4'-P-C4' energy: -28.124 flat angles P-C4'-P energy: -25.218 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -565.223956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.223956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.403371 (E_RNA) where: Base-Base interactions energy: -398.193 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.000 local terms energy: -167.209873 where: bonds (distance) C4'-P energy: -26.758 bonds (distance) P-C4' energy: -30.939 flat angles C4'-P-C4' energy: -32.984 flat angles P-C4'-P energy: -25.471 tors. eta vs tors. theta energy: -51.059 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -544.209068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.209068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.654687 (E_RNA) where: Base-Base interactions energy: -392.688 where: short stacking energy: -156.958 Base-Backbone interact. energy: -0.580 local terms energy: -151.386515 where: bonds (distance) C4'-P energy: -21.808 bonds (distance) P-C4' energy: -27.832 flat angles C4'-P-C4' energy: -30.718 flat angles P-C4'-P energy: -20.012 tors. eta vs tors. theta energy: -51.017 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: 6, replica: 9 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -521.701227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.701227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.141035 (E_RNA) where: Base-Base interactions energy: -385.257 where: short stacking energy: -148.528 Base-Backbone interact. energy: -0.369 local terms energy: -136.514674 where: bonds (distance) C4'-P energy: -25.998 bonds (distance) P-C4' energy: -20.590 flat angles C4'-P-C4' energy: -26.774 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -43.871 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -472.112600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.112600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.775025 (E_RNA) where: Base-Base interactions energy: -342.707 where: short stacking energy: -123.057 Base-Backbone interact. energy: -0.186 local terms energy: -132.881378 where: bonds (distance) C4'-P energy: -20.614 bonds (distance) P-C4' energy: -27.967 flat angles C4'-P-C4' energy: -27.025 flat angles P-C4'-P energy: -20.274 tors. eta vs tors. theta energy: -37.002 Dist. restrs. and SS energy: 3.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -467.951304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.951304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.502847 (E_RNA) where: Base-Base interactions energy: -335.292 where: short stacking energy: -121.564 Base-Backbone interact. energy: -1.083 local terms energy: -136.127249 where: bonds (distance) C4'-P energy: -15.503 bonds (distance) P-C4' energy: -28.481 flat angles C4'-P-C4' energy: -26.544 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 4.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -472.174535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.174535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.068200 (E_RNA) where: Base-Base interactions energy: -341.249 where: short stacking energy: -124.582 Base-Backbone interact. energy: -0.531 local terms energy: -133.288757 where: bonds (distance) C4'-P energy: -19.924 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -23.979 flat angles P-C4'-P energy: -26.223 tors. eta vs tors. theta energy: -38.308 Dist. restrs. and SS energy: 2.894 (S_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: 276 Temperature: 1.350000 Total energy: -360.309073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.309073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.958834 (E_RNA) where: Base-Base interactions energy: -265.052 where: short stacking energy: -84.169 Base-Backbone interact. energy: -0.037 local terms energy: -103.869362 where: bonds (distance) C4'-P energy: -16.444 bonds (distance) P-C4' energy: -25.511 flat angles C4'-P-C4' energy: -24.945 flat angles P-C4'-P energy: -16.354 tors. eta vs tors. theta energy: -20.615 Dist. restrs. and SS energy: 8.650 (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: 277 Temperature: 0.900000 Total energy: -571.041795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.041795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.249789 (E_RNA) where: Base-Base interactions energy: -404.427 where: short stacking energy: -155.216 Base-Backbone interact. energy: -0.288 local terms energy: -166.535695 where: bonds (distance) C4'-P energy: -28.400 bonds (distance) P-C4' energy: -27.575 flat angles C4'-P-C4' energy: -31.762 flat angles P-C4'-P energy: -27.324 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -561.743117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.743117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.211366 (E_RNA) where: Base-Base interactions energy: -403.784 where: short stacking energy: -160.121 Base-Backbone interact. energy: -0.001 local terms energy: -158.426978 where: bonds (distance) C4'-P energy: -27.230 bonds (distance) P-C4' energy: -25.778 flat angles C4'-P-C4' energy: -30.841 flat angles P-C4'-P energy: -24.578 tors. eta vs tors. theta energy: -50.000 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -551.544594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.544594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.404810 (E_RNA) where: Base-Base interactions energy: -400.095 where: short stacking energy: -149.791 Base-Backbone interact. energy: -0.001 local terms energy: -153.194626 where: bonds (distance) C4'-P energy: -25.585 bonds (distance) P-C4' energy: -27.741 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -21.805 tors. eta vs tors. theta energy: -49.909 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.885 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -544.202480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.202480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.824161 (E_RNA) where: Base-Base interactions energy: -400.956 where: short stacking energy: -156.856 Base-Backbone interact. energy: -0.001 local terms energy: -143.866331 where: bonds (distance) C4'-P energy: -22.869 bonds (distance) P-C4' energy: -20.117 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -49.450 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -541.343769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.343769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.578698 (E_RNA) where: Base-Base interactions energy: -393.959 where: short stacking energy: -150.352 Base-Backbone interact. energy: -0.003 local terms energy: -147.616155 where: bonds (distance) C4'-P energy: -24.918 bonds (distance) P-C4' energy: -23.151 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -22.430 tors. eta vs tors. theta energy: -49.187 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -521.291299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.291299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.050001 (E_RNA) where: Base-Base interactions energy: -380.692 where: short stacking energy: -147.290 Base-Backbone interact. energy: -0.218 local terms energy: -141.947733 where: bonds (distance) C4'-P energy: -27.389 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -18.325 tors. eta vs tors. theta energy: -45.748 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.808 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -484.721486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.721486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.678402 (E_RNA) where: Base-Base interactions energy: -351.306 where: short stacking energy: -126.675 Base-Backbone interact. energy: 1.014 local terms energy: -136.385583 where: bonds (distance) C4'-P energy: -22.854 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -22.354 tors. eta vs tors. theta energy: -39.048 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -465.876861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.876861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.058654 (E_RNA) where: Base-Base interactions energy: -339.316 where: short stacking energy: -118.555 Base-Backbone interact. energy: 1.198 local terms energy: -128.940175 where: bonds (distance) C4'-P energy: -17.084 bonds (distance) P-C4' energy: -30.077 flat angles C4'-P-C4' energy: -26.569 flat angles P-C4'-P energy: -18.221 tors. eta vs tors. theta energy: -36.989 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -460.747404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.747404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.155757 (E_RNA) where: Base-Base interactions energy: -327.513 where: short stacking energy: -116.626 Base-Backbone interact. energy: -1.104 local terms energy: -134.538626 where: bonds (distance) C4'-P energy: -26.371 bonds (distance) P-C4' energy: -26.822 flat angles C4'-P-C4' energy: -26.299 flat angles P-C4'-P energy: -17.713 tors. eta vs tors. theta energy: -37.334 Dist. restrs. and SS energy: 2.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -347.447861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.447861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.736397 (E_RNA) where: Base-Base interactions energy: -251.043 where: short stacking energy: -92.025 Base-Backbone interact. energy: 1.740 local terms energy: -111.433497 where: bonds (distance) C4'-P energy: -16.524 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -28.847 flat angles P-C4'-P energy: -15.288 tors. eta vs tors. theta energy: -24.268 Dist. restrs. and SS energy: 13.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -570.165214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.165214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.865165 (E_RNA) where: Base-Base interactions energy: -407.329 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.001 local terms energy: -163.535653 where: bonds (distance) C4'-P energy: -27.966 bonds (distance) P-C4' energy: -25.806 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -49.890 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: 2, replica: 3 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -561.947276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.947276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.217901 (E_RNA) where: Base-Base interactions energy: -403.420 where: short stacking energy: -158.873 Base-Backbone interact. energy: -0.002 local terms energy: -158.795858 where: bonds (distance) C4'-P energy: -26.691 bonds (distance) P-C4' energy: -24.983 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -48.837 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -549.658091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.658091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.806017 (E_RNA) where: Base-Base interactions energy: -401.567 where: short stacking energy: -152.693 Base-Backbone interact. energy: -0.158 local terms energy: -149.440233 where: bonds (distance) C4'-P energy: -24.617 bonds (distance) P-C4' energy: -29.517 flat angles C4'-P-C4' energy: -29.697 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -49.252 Dist. restrs. and SS energy: 0.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.358 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -548.370280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.370280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.008376 (E_RNA) where: Base-Base interactions energy: -400.924 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.213 local terms energy: -147.870960 where: bonds (distance) C4'-P energy: -19.981 bonds (distance) P-C4' energy: -25.212 flat angles C4'-P-C4' energy: -29.405 flat angles P-C4'-P energy: -22.639 tors. eta vs tors. theta energy: -50.634 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: 5, replica: 1 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -544.155785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.155785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.633307 (E_RNA) where: Base-Base interactions energy: -393.574 where: short stacking energy: -148.825 Base-Backbone interact. energy: -0.001 local terms energy: -151.058374 where: bonds (distance) C4'-P energy: -19.260 bonds (distance) P-C4' energy: -24.386 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -27.511 tors. eta vs tors. theta energy: -49.405 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -520.848786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.848786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.326315 (E_RNA) where: Base-Base interactions energy: -384.754 where: short stacking energy: -149.853 Base-Backbone interact. energy: -0.002 local terms energy: -138.526115 where: bonds (distance) C4'-P energy: -24.751 bonds (distance) P-C4' energy: -21.518 flat angles C4'-P-C4' energy: -24.668 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -47.846 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.955 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -498.768019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.768019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.364697 (E_RNA) where: Base-Base interactions energy: -363.274 where: short stacking energy: -132.403 Base-Backbone interact. energy: -1.154 local terms energy: -134.936496 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -17.837 flat angles C4'-P-C4' energy: -32.434 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -36.963 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -461.061620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.061620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.625482 (E_RNA) where: Base-Base interactions energy: -333.437 where: short stacking energy: -118.780 Base-Backbone interact. energy: 0.155 local terms energy: -132.343677 where: bonds (distance) C4'-P energy: -25.639 bonds (distance) P-C4' energy: -27.448 flat angles C4'-P-C4' energy: -25.788 flat angles P-C4'-P energy: -17.032 tors. eta vs tors. theta energy: -36.437 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: 9, replica: 7 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -461.600814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.600814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.488139 (E_RNA) where: Base-Base interactions energy: -348.412 where: short stacking energy: -129.212 Base-Backbone interact. energy: 4.893 local terms energy: -120.969316 where: bonds (distance) C4'-P energy: -18.446 bonds (distance) P-C4' energy: -20.948 flat angles C4'-P-C4' energy: -20.685 flat angles P-C4'-P energy: -20.130 tors. eta vs tors. theta energy: -40.760 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -403.046424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.046424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.175886 (E_RNA) where: Base-Base interactions energy: -297.688 where: short stacking energy: -106.093 Base-Backbone interact. energy: -0.567 local terms energy: -109.921367 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -22.529 flat angles C4'-P-C4' energy: -22.917 flat angles P-C4'-P energy: -17.729 tors. eta vs tors. theta energy: -25.963 Dist. restrs. and SS energy: 5.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -568.993849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.993849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.529447 (E_RNA) where: Base-Base interactions energy: -401.598 where: short stacking energy: -155.923 Base-Backbone interact. energy: -0.001 local terms energy: -167.930940 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -28.815 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -24.543 tors. eta vs tors. theta energy: -50.264 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -553.416850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.416850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.855700 (E_RNA) where: Base-Base interactions energy: -405.709 where: short stacking energy: -159.799 Base-Backbone interact. energy: -0.001 local terms energy: -151.481027 where: bonds (distance) C4'-P energy: -26.341 bonds (distance) P-C4' energy: -27.296 flat angles C4'-P-C4' energy: -24.883 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.336 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -551.717960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.717960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.040334 (E_RNA) where: Base-Base interactions energy: -388.920 where: short stacking energy: -149.751 Base-Backbone interact. energy: -0.000 local terms energy: -163.119736 where: bonds (distance) C4'-P energy: -25.314 bonds (distance) P-C4' energy: -30.354 flat angles C4'-P-C4' energy: -30.330 flat angles P-C4'-P energy: -28.486 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -552.760693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.760693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.933653 (E_RNA) where: Base-Base interactions energy: -393.036 where: short stacking energy: -151.271 Base-Backbone interact. energy: -0.001 local terms energy: -159.896232 where: bonds (distance) C4'-P energy: -23.178 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -539.724411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.724411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.457366 (E_RNA) where: Base-Base interactions energy: -393.597 where: short stacking energy: -153.402 Base-Backbone interact. energy: -0.150 local terms energy: -146.710571 where: bonds (distance) C4'-P energy: -25.308 bonds (distance) P-C4' energy: -19.848 flat angles C4'-P-C4' energy: -29.397 flat angles P-C4'-P energy: -22.132 tors. eta vs tors. theta energy: -50.025 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: 6, replica: 10 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -497.233841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.233841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.592437 (E_RNA) where: Base-Base interactions energy: -360.871 where: short stacking energy: -121.993 Base-Backbone interact. energy: -0.663 local terms energy: -137.058611 where: bonds (distance) C4'-P energy: -24.218 bonds (distance) P-C4' energy: -27.101 flat angles C4'-P-C4' energy: -26.490 flat angles P-C4'-P energy: -20.295 tors. eta vs tors. theta energy: -38.954 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: 7, replica: 9 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -529.680684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.680684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.930660 (E_RNA) where: Base-Base interactions energy: -389.354 where: short stacking energy: -148.721 Base-Backbone interact. energy: -0.123 local terms energy: -140.978994 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -20.204 flat angles C4'-P-C4' energy: -31.068 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.526 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -478.619981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.619981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.358118 (E_RNA) where: Base-Base interactions energy: -344.839 where: short stacking energy: -124.585 Base-Backbone interact. energy: 0.311 local terms energy: -136.829763 where: bonds (distance) C4'-P energy: -20.891 bonds (distance) P-C4' energy: -22.011 flat angles C4'-P-C4' energy: -31.819 flat angles P-C4'-P energy: -24.513 tors. eta vs tors. theta energy: -37.596 Dist. restrs. and SS energy: 2.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -458.503932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.503932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.892199 (E_RNA) where: Base-Base interactions energy: -328.421 where: short stacking energy: -120.957 Base-Backbone interact. energy: -0.297 local terms energy: -133.174613 where: bonds (distance) C4'-P energy: -24.483 bonds (distance) P-C4' energy: -19.970 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -19.662 tors. eta vs tors. theta energy: -38.869 Dist. restrs. and SS energy: 3.388 (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: 2 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -351.431430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.431430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.980174 (E_RNA) where: Base-Base interactions energy: -253.594 where: short stacking energy: -91.623 Base-Backbone interact. energy: 1.689 local terms energy: -105.075763 where: bonds (distance) C4'-P energy: -18.967 bonds (distance) P-C4' energy: -23.696 flat angles C4'-P-C4' energy: -26.133 flat angles P-C4'-P energy: -13.415 tors. eta vs tors. theta energy: -22.864 Dist. restrs. and SS energy: 5.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -573.097151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.097151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.455702 (E_RNA) where: Base-Base interactions energy: -410.424 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.001 local terms energy: -163.031178 where: bonds (distance) C4'-P energy: -25.729 bonds (distance) P-C4' energy: -30.985 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -562.947309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.947309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.155849 (E_RNA) where: Base-Base interactions energy: -400.183 where: short stacking energy: -152.861 Base-Backbone interact. energy: -0.001 local terms energy: -162.972000 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -32.545 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -24.885 tors. eta vs tors. theta energy: -49.976 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -560.455696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.455696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.109827 (E_RNA) where: Base-Base interactions energy: -404.618 where: short stacking energy: -163.867 Base-Backbone interact. energy: -0.002 local terms energy: -156.489746 where: bonds (distance) C4'-P energy: -22.054 bonds (distance) P-C4' energy: -24.101 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -51.542 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: 4, replica: 3 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -541.982892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.982892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.472440 (E_RNA) where: Base-Base interactions energy: -397.728 where: short stacking energy: -156.556 Base-Backbone interact. energy: -0.003 local terms energy: -144.741807 where: bonds (distance) C4'-P energy: -24.894 bonds (distance) P-C4' energy: -18.475 flat angles C4'-P-C4' energy: -27.193 flat angles P-C4'-P energy: -24.767 tors. eta vs tors. theta energy: -49.413 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: 280 Temperature: 1.100000 Total energy: -545.575623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.575623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.376871 (E_RNA) where: Base-Base interactions energy: -393.722 where: short stacking energy: -151.616 Base-Backbone interact. energy: -0.001 local terms energy: -152.654010 where: bonds (distance) C4'-P energy: -28.231 bonds (distance) P-C4' energy: -26.837 flat angles C4'-P-C4' energy: -29.383 flat angles P-C4'-P energy: -17.828 tors. eta vs tors. theta energy: -50.374 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -478.469882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.469882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.781112 (E_RNA) where: Base-Base interactions energy: -340.244 where: short stacking energy: -122.323 Base-Backbone interact. energy: -0.926 local terms energy: -142.610971 where: bonds (distance) C4'-P energy: -28.682 bonds (distance) P-C4' energy: -24.694 flat angles C4'-P-C4' energy: -30.383 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -38.739 Dist. restrs. and SS energy: 5.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -470.427329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.427329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.405369 (E_RNA) where: Base-Base interactions energy: -351.789 where: short stacking energy: -130.868 Base-Backbone interact. energy: -0.123 local terms energy: -119.493117 where: bonds (distance) C4'-P energy: -25.448 bonds (distance) P-C4' energy: -16.470 flat angles C4'-P-C4' energy: -23.832 flat angles P-C4'-P energy: -17.672 tors. eta vs tors. theta energy: -36.072 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -529.056795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.056795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.426771 (E_RNA) where: Base-Base interactions energy: -393.191 where: short stacking energy: -150.963 Base-Backbone interact. energy: -0.001 local terms energy: -136.234026 where: bonds (distance) C4'-P energy: -19.938 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -28.932 flat angles P-C4'-P energy: -21.656 tors. eta vs tors. theta energy: -47.621 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: 9, replica: 7 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -460.330725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.330725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.808526 (E_RNA) where: Base-Base interactions energy: -324.924 where: short stacking energy: -113.302 Base-Backbone interact. energy: -1.675 local terms energy: -135.209483 where: bonds (distance) C4'-P energy: -31.123 bonds (distance) P-C4' energy: -13.509 flat angles C4'-P-C4' energy: -29.106 flat angles P-C4'-P energy: -22.615 tors. eta vs tors. theta energy: -38.855 Dist. restrs. and SS energy: 1.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -357.179042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.179042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.516166 (E_RNA) where: Base-Base interactions energy: -258.670 where: short stacking energy: -81.519 Base-Backbone interact. energy: 4.664 local terms energy: -109.509662 where: bonds (distance) C4'-P energy: -15.300 bonds (distance) P-C4' energy: -26.346 flat angles C4'-P-C4' energy: -25.073 flat angles P-C4'-P energy: -15.692 tors. eta vs tors. theta energy: -27.099 Dist. restrs. and SS energy: 6.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -571.681394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.681394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.266763 (E_RNA) where: Base-Base interactions energy: -409.705 where: short stacking energy: -158.472 Base-Backbone interact. energy: -0.003 local terms energy: -162.559025 where: bonds (distance) C4'-P energy: -26.502 bonds (distance) P-C4' energy: -29.688 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -558.757011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.757011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.172069 (E_RNA) where: Base-Base interactions energy: -404.625 where: short stacking energy: -159.049 Base-Backbone interact. energy: -0.223 local terms energy: -154.323770 where: bonds (distance) C4'-P energy: -25.088 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -51.703 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: 1 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -555.909049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.909049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.389633 (E_RNA) where: Base-Base interactions energy: -403.985 where: short stacking energy: -154.784 Base-Backbone interact. energy: -0.414 local terms energy: -151.990534 where: bonds (distance) C4'-P energy: -21.686 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -29.842 flat angles P-C4'-P energy: -23.486 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -544.477917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.477917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.744575 (E_RNA) where: Base-Base interactions energy: -389.199 where: short stacking energy: -145.909 Base-Backbone interact. energy: -0.011 local terms energy: -155.534168 where: bonds (distance) C4'-P energy: -29.132 bonds (distance) P-C4' energy: -25.977 flat angles C4'-P-C4' energy: -29.093 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -48.130 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: 3 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -539.931432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.931432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.409573 (E_RNA) where: Base-Base interactions energy: -395.317 where: short stacking energy: -151.541 Base-Backbone interact. energy: -0.041 local terms energy: -145.051483 where: bonds (distance) C4'-P energy: -30.454 bonds (distance) P-C4' energy: -22.243 flat angles C4'-P-C4' energy: -27.173 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -46.621 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -490.635222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.635222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.514388 (E_RNA) where: Base-Base interactions energy: -365.081 where: short stacking energy: -129.878 Base-Backbone interact. energy: 3.109 local terms energy: -132.543244 where: bonds (distance) C4'-P energy: -26.243 bonds (distance) P-C4' energy: -20.194 flat angles C4'-P-C4' energy: -26.292 flat angles P-C4'-P energy: -18.196 tors. eta vs tors. theta energy: -41.619 Dist. restrs. and SS energy: 3.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -480.554122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.554122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.771487 (E_RNA) where: Base-Base interactions energy: -351.008 where: short stacking energy: -128.918 Base-Backbone interact. energy: 1.376 local terms energy: -133.139970 where: bonds (distance) C4'-P energy: -30.055 bonds (distance) P-C4' energy: -23.682 flat angles C4'-P-C4' energy: -24.821 flat angles P-C4'-P energy: -19.009 tors. eta vs tors. theta energy: -35.572 Dist. restrs. and SS energy: 2.217 (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: 281 Temperature: 1.250000 Total energy: -465.872931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.872931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.770696 (E_RNA) where: Base-Base interactions energy: -340.390 where: short stacking energy: -122.514 Base-Backbone interact. energy: -0.309 local terms energy: -126.071791 where: bonds (distance) C4'-P energy: -17.427 bonds (distance) P-C4' energy: -21.787 flat angles C4'-P-C4' energy: -25.744 flat angles P-C4'-P energy: -22.898 tors. eta vs tors. theta energy: -38.216 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: 9, replica: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -495.383822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.383822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.813137 (E_RNA) where: Base-Base interactions energy: -380.863 where: short stacking energy: -140.905 Base-Backbone interact. energy: -0.008 local terms energy: -114.941835 where: bonds (distance) C4'-P energy: -7.207 bonds (distance) P-C4' energy: -24.088 flat angles C4'-P-C4' energy: -20.248 flat angles P-C4'-P energy: -17.846 tors. eta vs tors. theta energy: -45.553 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -344.139160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.139160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.660688 (E_RNA) where: Base-Base interactions energy: -240.633 where: short stacking energy: -93.556 Base-Backbone interact. energy: -0.749 local terms energy: -111.278177 where: bonds (distance) C4'-P energy: -25.168 bonds (distance) P-C4' energy: -26.902 flat angles C4'-P-C4' energy: -23.915 flat angles P-C4'-P energy: -6.864 tors. eta vs tors. theta energy: -28.430 Dist. restrs. and SS energy: 8.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -570.471960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.471960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.790638 (E_RNA) where: Base-Base interactions energy: -406.123 where: short stacking energy: -154.364 Base-Backbone interact. energy: -0.002 local terms energy: -164.666010 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -32.462 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -47.851 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: 5 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -567.344126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.344126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.580008 (E_RNA) where: Base-Base interactions energy: -402.349 where: short stacking energy: -159.359 Base-Backbone interact. energy: -0.002 local terms energy: -165.229397 where: bonds (distance) C4'-P energy: -25.468 bonds (distance) P-C4' energy: -27.001 flat angles C4'-P-C4' energy: -34.170 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -50.887 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: 282 Temperature: 1.000000 Total energy: -557.019360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.019360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.358177 (E_RNA) where: Base-Base interactions energy: -396.281 where: short stacking energy: -151.802 Base-Backbone interact. energy: -0.006 local terms energy: -161.071751 where: bonds (distance) C4'-P energy: -28.893 bonds (distance) P-C4' energy: -26.392 flat angles C4'-P-C4' energy: -33.609 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -545.283621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.283621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.822889 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -155.254 Base-Backbone interact. energy: -0.316 local terms energy: -149.200816 where: bonds (distance) C4'-P energy: -24.981 bonds (distance) P-C4' energy: -27.699 flat angles C4'-P-C4' energy: -27.957 flat angles P-C4'-P energy: -18.940 tors. eta vs tors. theta energy: -49.624 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: 5, replica: 10 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -496.323002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.323002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.427951 (E_RNA) where: Base-Base interactions energy: -358.194 where: short stacking energy: -135.540 Base-Backbone interact. energy: -0.601 local terms energy: -141.633389 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -26.812 flat angles C4'-P-C4' energy: -28.422 flat angles P-C4'-P energy: -20.693 tors. eta vs tors. theta energy: -39.930 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: 6, replica: 3 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -541.525840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.525840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.941685 (E_RNA) where: Base-Base interactions energy: -385.215 where: short stacking energy: -148.717 Base-Backbone interact. energy: -0.001 local terms energy: -156.725025 where: bonds (distance) C4'-P energy: -23.668 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -30.025 flat angles P-C4'-P energy: -21.814 tors. eta vs tors. theta energy: -48.182 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -482.749162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.749162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.871918 (E_RNA) where: Base-Base interactions energy: -341.710 where: short stacking energy: -125.817 Base-Backbone interact. energy: -2.059 local terms energy: -142.102536 where: bonds (distance) C4'-P energy: -20.302 bonds (distance) P-C4' energy: -27.594 flat angles C4'-P-C4' energy: -30.110 flat angles P-C4'-P energy: -26.353 tors. eta vs tors. theta energy: -37.743 Dist. restrs. and SS energy: 3.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -471.820224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.820224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.725125 (E_RNA) where: Base-Base interactions energy: -337.497 where: short stacking energy: -127.014 Base-Backbone interact. energy: -0.596 local terms energy: -136.631866 where: bonds (distance) C4'-P energy: -23.371 bonds (distance) P-C4' energy: -27.297 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -18.958 tors. eta vs tors. theta energy: -37.663 Dist. restrs. and SS energy: 2.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -514.293167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.293167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.460817 (E_RNA) where: Base-Base interactions energy: -377.200 where: short stacking energy: -137.223 Base-Backbone interact. energy: -0.002 local terms energy: -138.259292 where: bonds (distance) C4'-P energy: -24.112 bonds (distance) P-C4' energy: -26.351 flat angles C4'-P-C4' energy: -21.951 flat angles P-C4'-P energy: -17.812 tors. eta vs tors. theta energy: -48.033 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: 2 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -340.654442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.654442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.919934 (E_RNA) where: Base-Base interactions energy: -251.307 where: short stacking energy: -90.783 Base-Backbone interact. energy: -2.088 local terms energy: -94.525289 where: bonds (distance) C4'-P energy: -23.461 bonds (distance) P-C4' energy: -18.449 flat angles C4'-P-C4' energy: -17.281 flat angles P-C4'-P energy: -11.844 tors. eta vs tors. theta energy: -23.490 Dist. restrs. and SS energy: 7.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -571.156103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.156103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.473072 (E_RNA) where: Base-Base interactions energy: -410.913 where: short stacking energy: -160.409 Base-Backbone interact. energy: -0.003 local terms energy: -160.834847 where: bonds (distance) C4'-P energy: -25.063 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -29.932 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.277 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -566.213071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.213071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.586543 (E_RNA) where: Base-Base interactions energy: -404.099 where: short stacking energy: -158.806 Base-Backbone interact. energy: -0.002 local terms energy: -162.485877 where: bonds (distance) C4'-P energy: -28.126 bonds (distance) P-C4' energy: -25.395 flat angles C4'-P-C4' energy: -35.687 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -50.022 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: 5 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -554.637123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.637123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.813973 (E_RNA) where: Base-Base interactions energy: -392.861 where: short stacking energy: -145.023 Base-Backbone interact. energy: -0.000 local terms energy: -161.953077 where: bonds (distance) C4'-P energy: -29.122 bonds (distance) P-C4' energy: -26.413 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -23.697 tors. eta vs tors. theta energy: -51.447 Dist. restrs. and SS energy: 0.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -542.116001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.116001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.388585 (E_RNA) where: Base-Base interactions energy: -396.849 where: short stacking energy: -156.462 Base-Backbone interact. energy: -0.125 local terms energy: -145.414914 where: bonds (distance) C4'-P energy: -16.684 bonds (distance) P-C4' energy: -26.233 flat angles C4'-P-C4' energy: -30.426 flat angles P-C4'-P energy: -23.608 tors. eta vs tors. theta energy: -48.463 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -510.417379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.417379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.692607 (E_RNA) where: Base-Base interactions energy: -366.149 where: short stacking energy: -134.271 Base-Backbone interact. energy: -0.730 local terms energy: -143.814423 where: bonds (distance) C4'-P energy: -26.917 bonds (distance) P-C4' energy: -24.795 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -39.988 Dist. restrs. and SS energy: 0.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -547.041058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.041058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.516113 (E_RNA) where: Base-Base interactions energy: -398.667 where: short stacking energy: -150.088 Base-Backbone interact. energy: -0.000 local terms energy: -148.848515 where: bonds (distance) C4'-P energy: -27.855 bonds (distance) P-C4' energy: -14.053 flat angles C4'-P-C4' energy: -32.544 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -51.095 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: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -477.683037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.683037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.673311 (E_RNA) where: Base-Base interactions energy: -364.682 where: short stacking energy: -137.368 Base-Backbone interact. energy: -0.528 local terms energy: -116.463537 where: bonds (distance) C4'-P energy: -16.429 bonds (distance) P-C4' energy: -24.024 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -9.276 tors. eta vs tors. theta energy: -39.724 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: 8, replica: 9 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -510.762713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.762713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.426599 (E_RNA) where: Base-Base interactions energy: -369.218 where: short stacking energy: -137.188 Base-Backbone interact. energy: -0.002 local terms energy: -142.373208 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -19.223 tors. eta vs tors. theta energy: -48.961 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.167 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -466.473781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.473781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.901718 (E_RNA) where: Base-Base interactions energy: -337.882 where: short stacking energy: -131.311 Base-Backbone interact. energy: 0.192 local terms energy: -130.211123 where: bonds (distance) C4'-P energy: -25.700 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -28.901 flat angles P-C4'-P energy: -16.811 tors. eta vs tors. theta energy: -35.437 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -356.780496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.780496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.191342 (E_RNA) where: Base-Base interactions energy: -251.670 where: short stacking energy: -87.487 Base-Backbone interact. energy: -1.107 local terms energy: -114.414065 where: bonds (distance) C4'-P energy: -30.390 bonds (distance) P-C4' energy: -23.188 flat angles C4'-P-C4' energy: -27.369 flat angles P-C4'-P energy: -13.193 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 10.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -569.834456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.834456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.634451 (E_RNA) where: Base-Base interactions energy: -403.258 where: short stacking energy: -160.172 Base-Backbone interact. energy: -0.002 local terms energy: -167.374160 where: bonds (distance) C4'-P energy: -31.709 bonds (distance) P-C4' energy: -25.223 flat angles C4'-P-C4' energy: -32.911 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -50.785 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: 2, replica: 6 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -569.064147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.064147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.204035 (E_RNA) where: Base-Base interactions energy: -405.689 where: short stacking energy: -156.166 Base-Backbone interact. energy: -0.003 local terms energy: -163.512706 where: bonds (distance) C4'-P energy: -26.252 bonds (distance) P-C4' energy: -29.072 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -24.806 tors. eta vs tors. theta energy: -50.604 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -545.970622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.970622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.292703 (E_RNA) where: Base-Base interactions energy: -403.594 where: short stacking energy: -156.293 Base-Backbone interact. energy: -0.165 local terms energy: -142.966546 where: bonds (distance) C4'-P energy: -16.504 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -30.944 flat angles P-C4'-P energy: -20.474 tors. eta vs tors. theta energy: -48.380 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.432 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -553.834347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.834347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.210547 (E_RNA) where: Base-Base interactions energy: -404.127 where: short stacking energy: -157.778 Base-Backbone interact. energy: -0.003 local terms energy: -150.080352 where: bonds (distance) C4'-P energy: -25.676 bonds (distance) P-C4' energy: -25.166 flat angles C4'-P-C4' energy: -30.615 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -47.815 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -545.906376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.906376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.198310 (E_RNA) where: Base-Base interactions energy: -391.433 where: short stacking energy: -150.312 Base-Backbone interact. energy: -0.001 local terms energy: -154.764146 where: bonds (distance) C4'-P energy: -23.044 bonds (distance) P-C4' energy: -23.007 flat angles C4'-P-C4' energy: -34.639 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -50.357 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: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -501.529408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.529408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.281969 (E_RNA) where: Base-Base interactions energy: -365.762 where: short stacking energy: -128.723 Base-Backbone interact. energy: -0.692 local terms energy: -135.827668 where: bonds (distance) C4'-P energy: -16.119 bonds (distance) P-C4' energy: -28.426 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -16.340 tors. eta vs tors. theta energy: -41.368 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: 9 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -528.633605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.633605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.221833 (E_RNA) where: Base-Base interactions energy: -382.061 where: short stacking energy: -148.171 Base-Backbone interact. energy: -0.002 local terms energy: -147.158543 where: bonds (distance) C4'-P energy: -28.429 bonds (distance) P-C4' energy: -22.876 flat angles C4'-P-C4' energy: -29.459 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -469.908331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.908331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.842041 (E_RNA) where: Base-Base interactions energy: -336.058 where: short stacking energy: -123.155 Base-Backbone interact. energy: -0.247 local terms energy: -135.537105 where: bonds (distance) C4'-P energy: -18.469 bonds (distance) P-C4' energy: -30.326 flat angles C4'-P-C4' energy: -30.311 flat angles P-C4'-P energy: -14.870 tors. eta vs tors. theta energy: -41.562 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: 9, replica: 8 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -435.622335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.622335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.812219 (E_RNA) where: Base-Base interactions energy: -313.681 where: short stacking energy: -112.273 Base-Backbone interact. energy: -0.771 local terms energy: -124.360401 where: bonds (distance) C4'-P energy: -31.566 bonds (distance) P-C4' energy: -24.703 flat angles C4'-P-C4' energy: -12.434 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -37.850 Dist. restrs. and SS energy: 3.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -284.086246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.086246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.977425 (E_RNA) where: Base-Base interactions energy: -200.213 where: short stacking energy: -78.933 Base-Backbone interact. energy: 1.534 local terms energy: -107.298597 where: bonds (distance) C4'-P energy: -26.070 bonds (distance) P-C4' energy: -27.245 flat angles C4'-P-C4' energy: -19.356 flat angles P-C4'-P energy: -15.655 tors. eta vs tors. theta energy: -18.972 Dist. restrs. and SS energy: 21.891 (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: 4 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -567.742873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.742873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.765454 (E_RNA) where: Base-Base interactions energy: -408.046 where: short stacking energy: -153.551 Base-Backbone interact. energy: -0.004 local terms energy: -159.715074 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -28.253 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -48.620 Dist. restrs. and SS energy: 0.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -554.180800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.180800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.482862 (E_RNA) where: Base-Base interactions energy: -404.205 where: short stacking energy: -155.454 Base-Backbone interact. energy: -0.002 local terms energy: -150.275914 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -27.874 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -49.036 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -552.631848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.631848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.673233 (E_RNA) where: Base-Base interactions energy: -401.657 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.126 local terms energy: -150.890236 where: bonds (distance) C4'-P energy: -24.880 bonds (distance) P-C4' energy: -22.632 flat angles C4'-P-C4' energy: -33.023 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: -50.502 Dist. restrs. and SS energy: 0.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -550.522551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.522551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.989775 (E_RNA) where: Base-Base interactions energy: -384.768 where: short stacking energy: -149.114 Base-Backbone interact. energy: -0.122 local terms energy: -166.099806 where: bonds (distance) C4'-P energy: -27.127 bonds (distance) P-C4' energy: -27.286 flat angles C4'-P-C4' energy: -34.369 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -52.968 Dist. restrs. and SS energy: 0.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -541.868117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.868117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.199760 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -152.002 Base-Backbone interact. energy: -0.575 local terms energy: -153.824538 where: bonds (distance) C4'-P energy: -22.457 bonds (distance) P-C4' energy: -25.062 flat angles C4'-P-C4' energy: -31.593 flat angles P-C4'-P energy: -26.258 tors. eta vs tors. theta energy: -48.456 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -535.697518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.697518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.143412 (E_RNA) where: Base-Base interactions energy: -389.577 where: short stacking energy: -158.058 Base-Backbone interact. energy: -0.001 local terms energy: -146.565563 where: bonds (distance) C4'-P energy: -25.117 bonds (distance) P-C4' energy: -19.527 flat angles C4'-P-C4' energy: -33.014 flat angles P-C4'-P energy: -17.808 tors. eta vs tors. theta energy: -51.100 Dist. restrs. and SS energy: 0.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -492.010056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.010056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.125600 (E_RNA) where: Base-Base interactions energy: -361.744 where: short stacking energy: -120.639 Base-Backbone interact. energy: 1.225 local terms energy: -133.606623 where: bonds (distance) C4'-P energy: -24.490 bonds (distance) P-C4' energy: -24.875 flat angles C4'-P-C4' energy: -27.211 flat angles P-C4'-P energy: -17.242 tors. eta vs tors. theta energy: -39.788 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: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -497.450637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.450637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.311647 (E_RNA) where: Base-Base interactions energy: -356.821 where: short stacking energy: -134.944 Base-Backbone interact. energy: 1.939 local terms energy: -145.429900 where: bonds (distance) C4'-P energy: -24.549 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -24.199 tors. eta vs tors. theta energy: -41.311 Dist. restrs. and SS energy: 2.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -439.230905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.230905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.279943 (E_RNA) where: Base-Base interactions energy: -317.296 where: short stacking energy: -116.738 Base-Backbone interact. energy: 1.864 local terms energy: -135.847756 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -25.558 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -22.326 tors. eta vs tors. theta energy: -31.220 Dist. restrs. and SS energy: 12.049 (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: 2 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -369.876233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.876233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.390515 (E_RNA) where: Base-Base interactions energy: -273.506 where: short stacking energy: -91.671 Base-Backbone interact. energy: 0.144 local terms energy: -106.029062 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -21.738 flat angles C4'-P-C4' energy: -19.612 flat angles P-C4'-P energy: -17.735 tors. eta vs tors. theta energy: -24.708 Dist. restrs. and SS energy: 9.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -564.779884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.779884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.187432 (E_RNA) where: Base-Base interactions energy: -408.766 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.000 local terms energy: -156.421354 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -23.051 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -23.421 tors. eta vs tors. theta energy: -50.256 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -560.606175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.606175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.028518 (E_RNA) where: Base-Base interactions energy: -402.396 where: short stacking energy: -159.901 Base-Backbone interact. energy: -0.001 local terms energy: -158.631850 where: bonds (distance) C4'-P energy: -30.921 bonds (distance) P-C4' energy: -22.029 flat angles C4'-P-C4' energy: -31.211 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -50.299 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -555.671326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.671326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.921822 (E_RNA) where: Base-Base interactions energy: -399.388 where: short stacking energy: -157.458 Base-Backbone interact. energy: -0.001 local terms energy: -156.533169 where: bonds (distance) C4'-P energy: -23.306 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -36.285 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -49.949 Dist. restrs. and SS energy: 0.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -541.528971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.528971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.920729 (E_RNA) where: Base-Base interactions energy: -396.432 where: short stacking energy: -148.582 Base-Backbone interact. energy: -0.007 local terms energy: -145.481694 where: bonds (distance) C4'-P energy: -21.901 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -27.585 flat angles P-C4'-P energy: -21.377 tors. eta vs tors. theta energy: -47.053 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -551.135313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.135313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.545344 (E_RNA) where: Base-Base interactions energy: -390.937 where: short stacking energy: -150.380 Base-Backbone interact. energy: -0.003 local terms energy: -161.414125 where: bonds (distance) C4'-P energy: -24.121 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -32.141 flat angles P-C4'-P energy: -26.284 tors. eta vs tors. theta energy: -49.885 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.810 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -524.253609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.253609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.422066 (E_RNA) where: Base-Base interactions energy: -380.238 where: short stacking energy: -141.816 Base-Backbone interact. energy: -0.020 local terms energy: -144.163880 where: bonds (distance) C4'-P energy: -20.046 bonds (distance) P-C4' energy: -23.851 flat angles C4'-P-C4' energy: -28.842 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -48.124 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -478.380609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.380609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.410808 (E_RNA) where: Base-Base interactions energy: -357.091 where: short stacking energy: -131.199 Base-Backbone interact. energy: -0.201 local terms energy: -127.119006 where: bonds (distance) C4'-P energy: -19.765 bonds (distance) P-C4' energy: -17.305 flat angles C4'-P-C4' energy: -30.493 flat angles P-C4'-P energy: -23.091 tors. eta vs tors. theta energy: -36.465 Dist. restrs. and SS energy: 6.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -460.457244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.457244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.031731 (E_RNA) where: Base-Base interactions energy: -339.986 where: short stacking energy: -115.774 Base-Backbone interact. energy: 0.651 local terms energy: -123.697268 where: bonds (distance) C4'-P energy: -17.240 bonds (distance) P-C4' energy: -23.842 flat angles C4'-P-C4' energy: -29.518 flat angles P-C4'-P energy: -13.481 tors. eta vs tors. theta energy: -39.617 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -464.010598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.010598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.837222 (E_RNA) where: Base-Base interactions energy: -333.563 where: short stacking energy: -123.805 Base-Backbone interact. energy: -0.574 local terms energy: -132.700777 where: bonds (distance) C4'-P energy: -25.262 bonds (distance) P-C4' energy: -24.718 flat angles C4'-P-C4' energy: -28.528 flat angles P-C4'-P energy: -17.697 tors. eta vs tors. theta energy: -36.497 Dist. restrs. and SS energy: 2.827 (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: 2 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -373.594965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.594965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.005025 (E_RNA) where: Base-Base interactions energy: -283.873 where: short stacking energy: -81.044 Base-Backbone interact. energy: 1.554 local terms energy: -99.685545 where: bonds (distance) C4'-P energy: -20.858 bonds (distance) P-C4' energy: -21.922 flat angles C4'-P-C4' energy: -25.457 flat angles P-C4'-P energy: -8.742 tors. eta vs tors. theta energy: -22.707 Dist. restrs. and SS energy: 8.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -571.107548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.107548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.462146 (E_RNA) where: Base-Base interactions energy: -398.087 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.001 local terms energy: -173.374229 where: bonds (distance) C4'-P energy: -27.297 bonds (distance) P-C4' energy: -33.672 flat angles C4'-P-C4' energy: -35.149 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -50.271 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -555.061712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.061712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.381892 (E_RNA) where: Base-Base interactions energy: -399.103 where: short stacking energy: -150.849 Base-Backbone interact. energy: -0.003 local terms energy: -156.276457 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -31.699 flat angles P-C4'-P energy: -24.909 tors. eta vs tors. theta energy: -49.210 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -557.784050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.784050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.252385 (E_RNA) where: Base-Base interactions energy: -395.589 where: short stacking energy: -151.939 Base-Backbone interact. energy: -0.239 local terms energy: -162.424567 where: bonds (distance) C4'-P energy: -28.594 bonds (distance) P-C4' energy: -30.387 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -19.715 tors. eta vs tors. theta energy: -49.765 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -550.549790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.549790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.854057 (E_RNA) where: Base-Base interactions energy: -399.303 where: short stacking energy: -156.010 Base-Backbone interact. energy: -0.000 local terms energy: -151.550333 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -29.850 flat angles P-C4'-P energy: -20.442 tors. eta vs tors. theta energy: -48.315 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: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -531.433969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.433969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.401425 (E_RNA) where: Base-Base interactions energy: -382.825 where: short stacking energy: -146.727 Base-Backbone interact. energy: -0.003 local terms energy: -149.574121 where: bonds (distance) C4'-P energy: -23.161 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -24.716 flat angles P-C4'-P energy: -19.772 tors. eta vs tors. theta energy: -48.314 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -493.532873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.532873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.313217 (E_RNA) where: Base-Base interactions energy: -357.144 where: short stacking energy: -131.049 Base-Backbone interact. energy: -0.231 local terms energy: -139.938397 where: bonds (distance) C4'-P energy: -21.913 bonds (distance) P-C4' energy: -26.692 flat angles C4'-P-C4' energy: -28.655 flat angles P-C4'-P energy: -23.093 tors. eta vs tors. theta energy: -39.585 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: 7, replica: 9 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -513.536617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.536617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.900755 (E_RNA) where: Base-Base interactions energy: -375.755 where: short stacking energy: -145.486 Base-Backbone interact. energy: 2.521 local terms energy: -140.666389 where: bonds (distance) C4'-P energy: -20.827 bonds (distance) P-C4' energy: -19.685 flat angles C4'-P-C4' energy: -33.284 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -46.355 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -472.430153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.430153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.869438 (E_RNA) where: Base-Base interactions energy: -341.247 where: short stacking energy: -126.555 Base-Backbone interact. energy: -0.296 local terms energy: -132.326052 where: bonds (distance) C4'-P energy: -26.247 bonds (distance) P-C4' energy: -26.880 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -17.688 tors. eta vs tors. theta energy: -37.555 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: 7 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -457.960032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.960032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.789498 (E_RNA) where: Base-Base interactions energy: -347.038 where: short stacking energy: -122.823 Base-Backbone interact. energy: 4.208 local terms energy: -116.959505 where: bonds (distance) C4'-P energy: -25.080 bonds (distance) P-C4' energy: -15.666 flat angles C4'-P-C4' energy: -23.063 flat angles P-C4'-P energy: -18.016 tors. eta vs tors. theta energy: -35.135 Dist. restrs. and SS energy: 1.829 (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: 2 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -377.570416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.570416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.452521 (E_RNA) where: Base-Base interactions energy: -283.017 where: short stacking energy: -99.199 Base-Backbone interact. energy: 0.971 local terms energy: -105.406307 where: bonds (distance) C4'-P energy: -18.928 bonds (distance) P-C4' energy: -18.066 flat angles C4'-P-C4' energy: -26.813 flat angles P-C4'-P energy: -15.017 tors. eta vs tors. theta energy: -26.582 Dist. restrs. and SS energy: 9.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -568.697738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.697738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.044905 (E_RNA) where: Base-Base interactions energy: -409.284 where: short stacking energy: -159.544 Base-Backbone interact. energy: -0.002 local terms energy: -159.758333 where: bonds (distance) C4'-P energy: -24.541 bonds (distance) P-C4' energy: -31.241 flat angles C4'-P-C4' energy: -29.577 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -566.576589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.576589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.880799 (E_RNA) where: Base-Base interactions energy: -401.477 where: short stacking energy: -156.777 Base-Backbone interact. energy: -0.003 local terms energy: -165.400760 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -31.353 flat angles C4'-P-C4' energy: -32.630 flat angles P-C4'-P energy: -25.716 tors. eta vs tors. theta energy: -51.168 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -557.191932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.191932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.505955 (E_RNA) where: Base-Base interactions energy: -397.967 where: short stacking energy: -156.646 Base-Backbone interact. energy: -0.042 local terms energy: -159.497137 where: bonds (distance) C4'-P energy: -29.289 bonds (distance) P-C4' energy: -24.194 flat angles C4'-P-C4' energy: -31.749 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -549.463691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.463691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.719766 (E_RNA) where: Base-Base interactions energy: -393.652 where: short stacking energy: -155.321 Base-Backbone interact. energy: -0.012 local terms energy: -156.055765 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -33.463 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -50.439 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -539.158353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.158353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.655892 (E_RNA) where: Base-Base interactions energy: -401.868 where: short stacking energy: -161.382 Base-Backbone interact. energy: -0.004 local terms energy: -137.783905 where: bonds (distance) C4'-P energy: -18.839 bonds (distance) P-C4' energy: -25.648 flat angles C4'-P-C4' energy: -26.068 flat angles P-C4'-P energy: -20.532 tors. eta vs tors. theta energy: -46.697 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: 6, replica: 10 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -499.075236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.075236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.321676 (E_RNA) where: Base-Base interactions energy: -365.021 where: short stacking energy: -135.949 Base-Backbone interact. energy: 0.819 local terms energy: -135.118802 where: bonds (distance) C4'-P energy: -18.269 bonds (distance) P-C4' energy: -31.445 flat angles C4'-P-C4' energy: -26.584 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -40.077 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -513.221916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.221916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.775482 (E_RNA) where: Base-Base interactions energy: -362.752 where: short stacking energy: -134.095 Base-Backbone interact. energy: 1.681 local terms energy: -153.451359 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -27.487 flat angles C4'-P-C4' energy: -31.610 flat angles P-C4'-P energy: -21.629 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.747 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -464.326477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.326477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.532295 (E_RNA) where: Base-Base interactions energy: -331.409 where: short stacking energy: -127.267 Base-Backbone interact. energy: -0.178 local terms energy: -135.945541 where: bonds (distance) C4'-P energy: -24.626 bonds (distance) P-C4' energy: -22.161 flat angles C4'-P-C4' energy: -32.621 flat angles P-C4'-P energy: -16.155 tors. eta vs tors. theta energy: -40.384 Dist. restrs. and SS energy: 3.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -450.295015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.295015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.259221 (E_RNA) where: Base-Base interactions energy: -338.936 where: short stacking energy: -117.908 Base-Backbone interact. energy: 0.171 local terms energy: -113.494001 where: bonds (distance) C4'-P energy: -13.816 bonds (distance) P-C4' energy: -20.279 flat angles C4'-P-C4' energy: -28.153 flat angles P-C4'-P energy: -12.463 tors. eta vs tors. theta energy: -38.783 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -354.899787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.899787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.203014 (E_RNA) where: Base-Base interactions energy: -254.892 where: short stacking energy: -84.842 Base-Backbone interact. energy: -0.320 local terms energy: -106.991750 where: bonds (distance) C4'-P energy: -18.930 bonds (distance) P-C4' energy: -28.916 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -12.447 tors. eta vs tors. theta energy: -19.498 Dist. restrs. and SS energy: 7.303 (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: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -570.450489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.450489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.906419 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.001 local terms energy: -160.517122 where: bonds (distance) C4'-P energy: -30.179 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -30.244 flat angles P-C4'-P energy: -24.589 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -564.550872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.550872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.705743 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -157.117 Base-Backbone interact. energy: -0.001 local terms energy: -154.708535 where: bonds (distance) C4'-P energy: -22.367 bonds (distance) P-C4' energy: -31.902 flat angles C4'-P-C4' energy: -26.086 flat angles P-C4'-P energy: -26.914 tors. eta vs tors. theta energy: -47.440 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: 1 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -556.104411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.104411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.895989 (E_RNA) where: Base-Base interactions energy: -392.436 where: short stacking energy: -147.912 Base-Backbone interact. energy: -0.030 local terms energy: -164.430329 where: bonds (distance) C4'-P energy: -27.967 bonds (distance) P-C4' energy: -28.945 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -23.712 tors. eta vs tors. theta energy: -50.678 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -557.156181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.156181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.438874 (E_RNA) where: Base-Base interactions energy: -400.695 where: short stacking energy: -152.978 Base-Backbone interact. energy: -0.214 local terms energy: -156.864432 where: bonds (distance) C4'-P energy: -27.501 bonds (distance) P-C4' energy: -27.125 flat angles C4'-P-C4' energy: -28.415 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -49.466 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.335 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -541.472551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.472551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.731214 (E_RNA) where: Base-Base interactions energy: -392.419 where: short stacking energy: -150.472 Base-Backbone interact. energy: -0.002 local terms energy: -149.310176 where: bonds (distance) C4'-P energy: -22.713 bonds (distance) P-C4' energy: -28.429 flat angles C4'-P-C4' energy: -28.036 flat angles P-C4'-P energy: -20.679 tors. eta vs tors. theta energy: -49.452 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -528.413476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.413476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.611835 (E_RNA) where: Base-Base interactions energy: -383.052 where: short stacking energy: -142.690 Base-Backbone interact. energy: -0.151 local terms energy: -146.409517 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -27.653 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -16.673 tors. eta vs tors. theta energy: -48.734 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -480.450055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.450055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.803118 (E_RNA) where: Base-Base interactions energy: -344.574 where: short stacking energy: -130.419 Base-Backbone interact. energy: -0.308 local terms energy: -139.921534 where: bonds (distance) C4'-P energy: -23.934 bonds (distance) P-C4' energy: -25.342 flat angles C4'-P-C4' energy: -27.339 flat angles P-C4'-P energy: -22.695 tors. eta vs tors. theta energy: -40.613 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -456.313357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.313357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.002401 (E_RNA) where: Base-Base interactions energy: -334.820 where: short stacking energy: -127.724 Base-Backbone interact. energy: 1.241 local terms energy: -126.423036 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -19.028 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -21.412 tors. eta vs tors. theta energy: -34.465 Dist. restrs. and SS energy: 3.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -444.348887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.348887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.462554 (E_RNA) where: Base-Base interactions energy: -322.655 where: short stacking energy: -109.550 Base-Backbone interact. energy: 5.061 local terms energy: -128.868907 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -27.084 flat angles P-C4'-P energy: -11.070 tors. eta vs tors. theta energy: -35.048 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: 10, replica: 2 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -360.770603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.770603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.978407 (E_RNA) where: Base-Base interactions energy: -264.734 where: short stacking energy: -82.393 Base-Backbone interact. energy: -0.339 local terms energy: -103.905076 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -29.468 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -4.644 tors. eta vs tors. theta energy: -21.103 Dist. restrs. and SS energy: 8.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -572.676089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.676089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.130796 (E_RNA) where: Base-Base interactions energy: -406.720 where: short stacking energy: -159.022 Base-Backbone interact. energy: -0.000 local terms energy: -166.409821 where: bonds (distance) C4'-P energy: -28.292 bonds (distance) P-C4' energy: -27.407 flat angles C4'-P-C4' energy: -33.295 flat angles P-C4'-P energy: -26.157 tors. eta vs tors. theta energy: -51.260 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: 290 Temperature: 0.950000 Total energy: -558.127395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.127395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.605947 (E_RNA) where: Base-Base interactions energy: -401.194 where: short stacking energy: -157.673 Base-Backbone interact. energy: -0.004 local terms energy: -157.407734 where: bonds (distance) C4'-P energy: -27.763 bonds (distance) P-C4' energy: -23.953 flat angles C4'-P-C4' energy: -35.046 flat angles P-C4'-P energy: -21.124 tors. eta vs tors. theta energy: -49.521 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: 3 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -555.932791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.932791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.330083 (E_RNA) where: Base-Base interactions energy: -406.338 where: short stacking energy: -160.197 Base-Backbone interact. energy: -0.004 local terms energy: -152.605920 where: bonds (distance) C4'-P energy: -29.311 bonds (distance) P-C4' energy: -20.164 flat angles C4'-P-C4' energy: -30.774 flat angles P-C4'-P energy: -24.626 tors. eta vs tors. theta energy: -47.731 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.618 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -553.778232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.778232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.914570 (E_RNA) where: Base-Base interactions energy: -404.874 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.004 local terms energy: -149.036197 where: bonds (distance) C4'-P energy: -22.753 bonds (distance) P-C4' energy: -23.656 flat angles C4'-P-C4' energy: -31.163 flat angles P-C4'-P energy: -21.447 tors. eta vs tors. theta energy: -50.017 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -552.689322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.689322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.166787 (E_RNA) where: Base-Base interactions energy: -401.312 where: short stacking energy: -157.023 Base-Backbone interact. energy: -0.075 local terms energy: -151.780010 where: bonds (distance) C4'-P energy: -24.830 bonds (distance) P-C4' energy: -22.843 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -22.613 tors. eta vs tors. theta energy: -48.137 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -540.828575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.828575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.193484 (E_RNA) where: Base-Base interactions energy: -393.826 where: short stacking energy: -152.409 Base-Backbone interact. energy: -0.029 local terms energy: -147.338526 where: bonds (distance) C4'-P energy: -19.666 bonds (distance) P-C4' energy: -26.170 flat angles C4'-P-C4' energy: -31.090 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -49.726 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -469.785656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.785656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.319242 (E_RNA) where: Base-Base interactions energy: -337.990 where: short stacking energy: -125.349 Base-Backbone interact. energy: -0.615 local terms energy: -133.714206 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -21.826 flat angles C4'-P-C4' energy: -26.044 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -36.732 Dist. restrs. and SS energy: 2.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -471.568594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.568594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.973091 (E_RNA) where: Base-Base interactions energy: -344.832 where: short stacking energy: -120.317 Base-Backbone interact. energy: -1.493 local terms energy: -126.647983 where: bonds (distance) C4'-P energy: -20.798 bonds (distance) P-C4' energy: -18.777 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -17.663 tors. eta vs tors. theta energy: -41.054 Dist. restrs. and SS energy: 1.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -427.498192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.498192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.377499 (E_RNA) where: Base-Base interactions energy: -297.721 where: short stacking energy: -111.070 Base-Backbone interact. energy: -0.101 local terms energy: -134.555250 where: bonds (distance) C4'-P energy: -17.101 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -28.619 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -37.327 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: 10, replica: 2 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -362.106177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.106177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.846683 (E_RNA) where: Base-Base interactions energy: -268.294 where: short stacking energy: -83.896 Base-Backbone interact. energy: 0.003 local terms energy: -98.556025 where: bonds (distance) C4'-P energy: -14.137 bonds (distance) P-C4' energy: -26.835 flat angles C4'-P-C4' energy: -18.576 flat angles P-C4'-P energy: -15.992 tors. eta vs tors. theta energy: -23.015 Dist. restrs. and SS energy: 4.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -568.234658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.234658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.477980 (E_RNA) where: Base-Base interactions energy: -399.687 where: short stacking energy: -157.569 Base-Backbone interact. energy: -0.001 local terms energy: -168.790441 where: bonds (distance) C4'-P energy: -29.041 bonds (distance) P-C4' energy: -26.278 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -50.211 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: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -568.925225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.925225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.458752 (E_RNA) where: Base-Base interactions energy: -412.388 where: short stacking energy: -154.726 Base-Backbone interact. energy: -0.001 local terms energy: -157.092116 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -25.405 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -24.118 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.022 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -561.052460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.052460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.400810 (E_RNA) where: Base-Base interactions energy: -404.194 where: short stacking energy: -156.960 Base-Backbone interact. energy: -0.052 local terms energy: -157.154346 where: bonds (distance) C4'-P energy: -23.928 bonds (distance) P-C4' energy: -24.523 flat angles C4'-P-C4' energy: -34.520 flat angles P-C4'-P energy: -23.138 tors. eta vs tors. theta energy: -51.045 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -550.001224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.001224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.183250 (E_RNA) where: Base-Base interactions energy: -397.228 where: short stacking energy: -153.399 Base-Backbone interact. energy: -0.002 local terms energy: -152.953417 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -25.865 flat angles C4'-P-C4' energy: -26.641 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -49.449 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -542.091749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.091749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.615406 (E_RNA) where: Base-Base interactions energy: -387.842 where: short stacking energy: -154.654 Base-Backbone interact. energy: -0.124 local terms energy: -154.649278 where: bonds (distance) C4'-P energy: -22.581 bonds (distance) P-C4' energy: -30.485 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -18.735 tors. eta vs tors. theta energy: -49.748 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -542.091819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.091819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.455749 (E_RNA) where: Base-Base interactions energy: -386.974 where: short stacking energy: -150.965 Base-Backbone interact. energy: -0.001 local terms energy: -155.481563 where: bonds (distance) C4'-P energy: -24.699 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -32.034 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -48.329 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: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -472.649676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.649676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.200237 (E_RNA) where: Base-Base interactions energy: -350.352 where: short stacking energy: -127.319 Base-Backbone interact. energy: 0.794 local terms energy: -127.641722 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -16.303 flat angles C4'-P-C4' energy: -24.491 flat angles P-C4'-P energy: -22.079 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 4.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -472.569500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.569500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.534643 (E_RNA) where: Base-Base interactions energy: -358.056 where: short stacking energy: -131.928 Base-Backbone interact. energy: 1.215 local terms energy: -116.693540 where: bonds (distance) C4'-P energy: -21.435 bonds (distance) P-C4' energy: -18.926 flat angles C4'-P-C4' energy: -22.803 flat angles P-C4'-P energy: -13.259 tors. eta vs tors. theta energy: -40.270 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -434.087160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.087160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.801647 (E_RNA) where: Base-Base interactions energy: -320.451 where: short stacking energy: -111.452 Base-Backbone interact. energy: 0.393 local terms energy: -116.743980 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -20.860 flat angles C4'-P-C4' energy: -24.268 flat angles P-C4'-P energy: -18.427 tors. eta vs tors. theta energy: -27.960 Dist. restrs. and SS energy: 2.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -357.022859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.022859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.944043 (E_RNA) where: Base-Base interactions energy: -279.287 where: short stacking energy: -88.667 Base-Backbone interact. energy: -0.306 local terms energy: -87.351560 where: bonds (distance) C4'-P energy: -19.261 bonds (distance) P-C4' energy: -17.928 flat angles C4'-P-C4' energy: -18.425 flat angles P-C4'-P energy: -4.135 tors. eta vs tors. theta energy: -27.602 Dist. restrs. and SS energy: 9.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -564.099839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.099839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.477147 (E_RNA) where: Base-Base interactions energy: -406.433 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.001 local terms energy: -159.748999 where: bonds (distance) C4'-P energy: -25.920 bonds (distance) P-C4' energy: -29.904 flat angles C4'-P-C4' energy: -27.815 flat angles P-C4'-P energy: -26.733 tors. eta vs tors. theta energy: -49.377 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.706 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -565.692992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.692992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.000640 (E_RNA) where: Base-Base interactions energy: -398.043 where: short stacking energy: -150.177 Base-Backbone interact. energy: -0.003 local terms energy: -167.954169 where: bonds (distance) C4'-P energy: -27.743 bonds (distance) P-C4' energy: -30.200 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -26.736 tors. eta vs tors. theta energy: -51.092 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -560.425629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.425629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.089593 (E_RNA) where: Base-Base interactions energy: -410.909 where: short stacking energy: -163.328 Base-Backbone interact. energy: -0.001 local terms energy: -150.179563 where: bonds (distance) C4'-P energy: -24.777 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -26.825 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -49.402 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -549.745233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.745233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.085384 (E_RNA) where: Base-Base interactions energy: -392.088 where: short stacking energy: -150.651 Base-Backbone interact. energy: -0.002 local terms energy: -157.995557 where: bonds (distance) C4'-P energy: -33.078 bonds (distance) P-C4' energy: -27.672 flat angles C4'-P-C4' energy: -27.784 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -47.516 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -549.849888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.849888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.382162 (E_RNA) where: Base-Base interactions energy: -399.027 where: short stacking energy: -159.824 Base-Backbone interact. energy: -0.003 local terms energy: -151.351995 where: bonds (distance) C4'-P energy: -25.564 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -26.272 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -535.351478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.351478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.945717 (E_RNA) where: Base-Base interactions energy: -387.824 where: short stacking energy: -147.164 Base-Backbone interact. energy: -0.005 local terms energy: -148.117441 where: bonds (distance) C4'-P energy: -22.408 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -28.923 flat angles P-C4'-P energy: -18.323 tors. eta vs tors. theta energy: -49.369 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: 10 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -499.004549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.004549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.744061 (E_RNA) where: Base-Base interactions energy: -365.234 where: short stacking energy: -139.835 Base-Backbone interact. energy: 0.819 local terms energy: -135.329161 where: bonds (distance) C4'-P energy: -28.723 bonds (distance) P-C4' energy: -23.204 flat angles C4'-P-C4' energy: -29.710 flat angles P-C4'-P energy: -14.372 tors. eta vs tors. theta energy: -39.320 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -440.483645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.483645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.555538 (E_RNA) where: Base-Base interactions energy: -322.658 where: short stacking energy: -119.052 Base-Backbone interact. energy: 2.973 local terms energy: -122.870695 where: bonds (distance) C4'-P energy: -27.274 bonds (distance) P-C4' energy: -18.040 flat angles C4'-P-C4' energy: -27.629 flat angles P-C4'-P energy: -14.618 tors. eta vs tors. theta energy: -35.311 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: 9, replica: 7 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -432.844962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.844962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.506605 (E_RNA) where: Base-Base interactions energy: -320.117 where: short stacking energy: -118.545 Base-Backbone interact. energy: -0.232 local terms energy: -117.158198 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -19.443 flat angles C4'-P-C4' energy: -23.825 flat angles P-C4'-P energy: -12.684 tors. eta vs tors. theta energy: -33.276 Dist. restrs. and SS energy: 4.662 (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: 2 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -347.505754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.505754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.182748 (E_RNA) where: Base-Base interactions energy: -238.155 where: short stacking energy: -83.684 Base-Backbone interact. energy: 2.316 local terms energy: -116.343659 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -23.769 flat angles C4'-P-C4' energy: -23.910 flat angles P-C4'-P energy: -19.905 tors. eta vs tors. theta energy: -26.056 Dist. restrs. and SS energy: 4.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -569.687965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.687965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.807791 (E_RNA) where: Base-Base interactions energy: -401.334 where: short stacking energy: -153.121 Base-Backbone interact. energy: -0.042 local terms energy: -168.431058 where: bonds (distance) C4'-P energy: -26.101 bonds (distance) P-C4' energy: -34.474 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -563.191279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.191279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.313004 (E_RNA) where: Base-Base interactions energy: -400.398 where: short stacking energy: -152.899 Base-Backbone interact. energy: -0.001 local terms energy: -162.913917 where: bonds (distance) C4'-P energy: -23.837 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.904 flat angles P-C4'-P energy: -24.563 tors. eta vs tors. theta energy: -51.590 Dist. restrs. and SS energy: 0.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -554.959523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.959523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.493172 (E_RNA) where: Base-Base interactions energy: -399.075 where: short stacking energy: -157.920 Base-Backbone interact. energy: -0.002 local terms energy: -156.416637 where: bonds (distance) C4'-P energy: -26.924 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -31.382 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -47.688 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -556.201908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.201908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.311710 (E_RNA) where: Base-Base interactions energy: -389.475 where: short stacking energy: -157.670 Base-Backbone interact. energy: -0.008 local terms energy: -167.829082 where: bonds (distance) C4'-P energy: -27.771 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -32.779 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -52.509 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: 5, replica: 5 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -546.754447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.754447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.170887 (E_RNA) where: Base-Base interactions energy: -395.188 where: short stacking energy: -146.064 Base-Backbone interact. energy: -0.002 local terms energy: -151.980093 where: bonds (distance) C4'-P energy: -25.201 bonds (distance) P-C4' energy: -22.528 flat angles C4'-P-C4' energy: -32.088 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -49.804 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -530.766491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.766491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.428323 (E_RNA) where: Base-Base interactions energy: -392.428 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.043 local terms energy: -138.956769 where: bonds (distance) C4'-P energy: -23.870 bonds (distance) P-C4' energy: -19.187 flat angles C4'-P-C4' energy: -30.752 flat angles P-C4'-P energy: -16.718 tors. eta vs tors. theta energy: -48.431 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: 7, replica: 10 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -486.665507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.665507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.343246 (E_RNA) where: Base-Base interactions energy: -358.154 where: short stacking energy: -138.113 Base-Backbone interact. energy: 1.872 local terms energy: -133.061156 where: bonds (distance) C4'-P energy: -22.541 bonds (distance) P-C4' energy: -19.931 flat angles C4'-P-C4' energy: -28.383 flat angles P-C4'-P energy: -22.214 tors. eta vs tors. theta energy: -39.993 Dist. restrs. and SS energy: 2.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -461.671351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.671351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.292516 (E_RNA) where: Base-Base interactions energy: -330.617 where: short stacking energy: -124.346 Base-Backbone interact. energy: 1.049 local terms energy: -132.725218 where: bonds (distance) C4'-P energy: -23.909 bonds (distance) P-C4' energy: -27.335 flat angles C4'-P-C4' energy: -23.613 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -38.426 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -450.789906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.789906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.782441 (E_RNA) where: Base-Base interactions energy: -337.273 where: short stacking energy: -119.966 Base-Backbone interact. energy: -0.317 local terms energy: -117.566361 where: bonds (distance) C4'-P energy: -20.799 bonds (distance) P-C4' energy: -17.436 flat angles C4'-P-C4' energy: -25.463 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -37.610 Dist. restrs. and SS energy: 3.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.374 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -354.199271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.199271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.998449 (E_RNA) where: Base-Base interactions energy: -272.458 where: short stacking energy: -88.277 Base-Backbone interact. energy: 1.242 local terms energy: -88.782641 where: bonds (distance) C4'-P energy: -22.649 bonds (distance) P-C4' energy: -18.904 flat angles C4'-P-C4' energy: -20.977 flat angles P-C4'-P energy: -8.201 tors. eta vs tors. theta energy: -18.051 Dist. restrs. and SS energy: 5.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -570.027289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.027289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.495224 (E_RNA) where: Base-Base interactions energy: -399.357 where: short stacking energy: -156.507 Base-Backbone interact. energy: -0.001 local terms energy: -171.524187 where: bonds (distance) C4'-P energy: -29.870 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -34.459 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -52.204 Dist. restrs. and SS energy: 0.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.387 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -568.505373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.505373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.877357 (E_RNA) where: Base-Base interactions energy: -407.724 where: short stacking energy: -158.617 Base-Backbone interact. energy: -0.001 local terms energy: -161.152476 where: bonds (distance) C4'-P energy: -28.888 bonds (distance) P-C4' energy: -24.758 flat angles C4'-P-C4' energy: -33.186 flat angles P-C4'-P energy: -25.150 tors. eta vs tors. theta energy: -49.171 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -555.323138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.323138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.870683 (E_RNA) where: Base-Base interactions energy: -399.783 where: short stacking energy: -152.818 Base-Backbone interact. energy: -0.003 local terms energy: -156.085097 where: bonds (distance) C4'-P energy: -25.884 bonds (distance) P-C4' energy: -28.091 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -49.112 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: 4, replica: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -540.573574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.573574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.597289 (E_RNA) where: Base-Base interactions energy: -394.387 where: short stacking energy: -152.012 Base-Backbone interact. energy: -0.006 local terms energy: -147.204397 where: bonds (distance) C4'-P energy: -18.096 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -30.497 flat angles P-C4'-P energy: -23.831 tors. eta vs tors. theta energy: -48.890 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: 5, replica: 5 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -542.724298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.724298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.272692 (E_RNA) where: Base-Base interactions energy: -395.642 where: short stacking energy: -151.611 Base-Backbone interact. energy: -0.129 local terms energy: -147.502316 where: bonds (distance) C4'-P energy: -22.882 bonds (distance) P-C4' energy: -27.059 flat angles C4'-P-C4' energy: -27.442 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -47.163 Dist. restrs. and SS energy: 0.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -532.079657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.079657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.473187 (E_RNA) where: Base-Base interactions energy: -390.679 where: short stacking energy: -148.898 Base-Backbone interact. energy: -0.002 local terms energy: -141.792374 where: bonds (distance) C4'-P energy: -23.184 bonds (distance) P-C4' energy: -17.564 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -49.827 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -480.985139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.985139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.537819 (E_RNA) where: Base-Base interactions energy: -362.561 where: short stacking energy: -133.906 Base-Backbone interact. energy: -0.179 local terms energy: -118.797308 where: bonds (distance) C4'-P energy: -19.717 bonds (distance) P-C4' energy: -6.449 flat angles C4'-P-C4' energy: -29.771 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -40.040 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: 8 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -463.132868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.132868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.288854 (E_RNA) where: Base-Base interactions energy: -330.957 where: short stacking energy: -126.972 Base-Backbone interact. energy: 0.659 local terms energy: -133.991093 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -25.222 flat angles C4'-P-C4' energy: -28.393 flat angles P-C4'-P energy: -22.136 tors. eta vs tors. theta energy: -36.492 Dist. restrs. and SS energy: 1.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -433.895177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.895177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.544692 (E_RNA) where: Base-Base interactions energy: -327.887 where: short stacking energy: -118.645 Base-Backbone interact. energy: -0.694 local terms energy: -109.963920 where: bonds (distance) C4'-P energy: -15.710 bonds (distance) P-C4' energy: -17.813 flat angles C4'-P-C4' energy: -28.579 flat angles P-C4'-P energy: -12.299 tors. eta vs tors. theta energy: -35.563 Dist. restrs. and SS energy: 4.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -319.309258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.309258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.059496 (E_RNA) where: Base-Base interactions energy: -238.687 where: short stacking energy: -78.658 Base-Backbone interact. energy: 1.035 local terms energy: -88.407037 where: bonds (distance) C4'-P energy: -22.833 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -17.544 flat angles P-C4'-P energy: -9.454 tors. eta vs tors. theta energy: -19.831 Dist. restrs. and SS energy: 6.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -570.650434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.650434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.086676 (E_RNA) where: Base-Base interactions energy: -404.122 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.002 local terms energy: -168.101275 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -25.370 flat angles C4'-P-C4' energy: -34.174 flat angles P-C4'-P energy: -26.521 tors. eta vs tors. theta energy: -51.469 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -556.003492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.003492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.342231 (E_RNA) where: Base-Base interactions energy: -400.784 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.240 local terms energy: -155.318719 where: bonds (distance) C4'-P energy: -26.153 bonds (distance) P-C4' energy: -25.969 flat angles C4'-P-C4' energy: -29.049 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: -48.886 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: 4 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -554.057729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.057729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.558195 (E_RNA) where: Base-Base interactions energy: -395.775 where: short stacking energy: -149.799 Base-Backbone interact. energy: -0.001 local terms energy: -159.420072 where: bonds (distance) C4'-P energy: -26.774 bonds (distance) P-C4' energy: -26.641 flat angles C4'-P-C4' energy: -33.722 flat angles P-C4'-P energy: -22.260 tors. eta vs tors. theta energy: -50.024 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.639 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -548.870143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.870143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.110103 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -154.603 Base-Backbone interact. energy: -0.001 local terms energy: -154.347513 where: bonds (distance) C4'-P energy: -22.782 bonds (distance) P-C4' energy: -24.916 flat angles C4'-P-C4' energy: -31.313 flat angles P-C4'-P energy: -25.104 tors. eta vs tors. theta energy: -50.233 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -533.315869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.315869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.556778 (E_RNA) where: Base-Base interactions energy: -385.815 where: short stacking energy: -147.556 Base-Backbone interact. energy: -0.004 local terms energy: -147.737571 where: bonds (distance) C4'-P energy: -24.692 bonds (distance) P-C4' energy: -28.524 flat angles C4'-P-C4' energy: -25.475 flat angles P-C4'-P energy: -21.363 tors. eta vs tors. theta energy: -47.684 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -540.583529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.583529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.023637 (E_RNA) where: Base-Base interactions energy: -382.794 where: short stacking energy: -151.209 Base-Backbone interact. energy: -0.001 local terms energy: -158.228653 where: bonds (distance) C4'-P energy: -28.955 bonds (distance) P-C4' energy: -29.021 flat angles C4'-P-C4' energy: -30.251 flat angles P-C4'-P energy: -20.797 tors. eta vs tors. theta energy: -49.204 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -488.721427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.721427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.817781 (E_RNA) where: Base-Base interactions energy: -347.054 where: short stacking energy: -121.741 Base-Backbone interact. energy: -0.379 local terms energy: -145.385320 where: bonds (distance) C4'-P energy: -27.946 bonds (distance) P-C4' energy: -28.112 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -39.880 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: 7 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -465.271437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.271437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.308048 (E_RNA) where: Base-Base interactions energy: -342.918 where: short stacking energy: -125.527 Base-Backbone interact. energy: -0.348 local terms energy: -125.042338 where: bonds (distance) C4'-P energy: -18.847 bonds (distance) P-C4' energy: -22.882 flat angles C4'-P-C4' energy: -27.912 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -37.715 Dist. restrs. and SS energy: 3.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -458.148394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.148394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.357916 (E_RNA) where: Base-Base interactions energy: -338.677 where: short stacking energy: -124.478 Base-Backbone interact. energy: 0.891 local terms energy: -121.571864 where: bonds (distance) C4'-P energy: -10.995 bonds (distance) P-C4' energy: -24.025 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -35.188 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: 10, replica: 2 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -346.813342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.813342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.232614 (E_RNA) where: Base-Base interactions energy: -274.660 where: short stacking energy: -96.283 Base-Backbone interact. energy: 9.660 local terms energy: -92.232793 where: bonds (distance) C4'-P energy: -10.324 bonds (distance) P-C4' energy: -14.678 flat angles C4'-P-C4' energy: -28.841 flat angles P-C4'-P energy: -11.357 tors. eta vs tors. theta energy: -27.032 Dist. restrs. and SS energy: 10.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -565.964516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.964516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.087578 (E_RNA) where: Base-Base interactions energy: -405.304 where: short stacking energy: -156.213 Base-Backbone interact. energy: -0.002 local terms energy: -160.781415 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -32.420 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -49.952 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -564.614130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.614130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.925860 (E_RNA) where: Base-Base interactions energy: -406.301 where: short stacking energy: -151.594 Base-Backbone interact. energy: -0.001 local terms energy: -158.899184 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -22.663 tors. eta vs tors. theta energy: -50.931 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -554.403619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.403619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.513209 (E_RNA) where: Base-Base interactions energy: -395.282 where: short stacking energy: -148.973 Base-Backbone interact. energy: -0.001 local terms energy: -159.230270 where: bonds (distance) C4'-P energy: -23.804 bonds (distance) P-C4' energy: -30.298 flat angles C4'-P-C4' energy: -31.984 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -51.249 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: 5 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -547.270690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.270690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.600446 (E_RNA) where: Base-Base interactions energy: -390.670 where: short stacking energy: -146.909 Base-Backbone interact. energy: -0.006 local terms energy: -156.925207 where: bonds (distance) C4'-P energy: -24.172 bonds (distance) P-C4' energy: -29.153 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -21.425 tors. eta vs tors. theta energy: -51.849 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: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -539.954921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.954921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.395286 (E_RNA) where: Base-Base interactions energy: -390.405 where: short stacking energy: -151.081 Base-Backbone interact. energy: -0.003 local terms energy: -149.988240 where: bonds (distance) C4'-P energy: -29.061 bonds (distance) P-C4' energy: -24.463 flat angles C4'-P-C4' energy: -28.257 flat angles P-C4'-P energy: -20.908 tors. eta vs tors. theta energy: -47.298 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -536.920918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.920918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.273800 (E_RNA) where: Base-Base interactions energy: -398.279 where: short stacking energy: -151.756 Base-Backbone interact. energy: -0.001 local terms energy: -139.383855 where: bonds (distance) C4'-P energy: -25.617 bonds (distance) P-C4' energy: -21.267 flat angles C4'-P-C4' energy: -25.177 flat angles P-C4'-P energy: -21.793 tors. eta vs tors. theta energy: -45.530 Dist. restrs. and SS energy: 0.353 (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: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -481.476128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.476128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.949426 (E_RNA) where: Base-Base interactions energy: -351.275 where: short stacking energy: -130.747 Base-Backbone interact. energy: -1.050 local terms energy: -134.624334 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -20.016 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: -38.312 Dist. restrs. and SS energy: 5.473 (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: 7 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -472.414954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.414954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.704519 (E_RNA) where: Base-Base interactions energy: -336.848 where: short stacking energy: -126.051 Base-Backbone interact. energy: -0.129 local terms energy: -136.727896 where: bonds (distance) C4'-P energy: -18.708 bonds (distance) P-C4' energy: -29.561 flat angles C4'-P-C4' energy: -31.946 flat angles P-C4'-P energy: -17.732 tors. eta vs tors. theta energy: -38.781 Dist. restrs. and SS energy: 1.290 (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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -424.307466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.307466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.524486 (E_RNA) where: Base-Base interactions energy: -304.373 where: short stacking energy: -110.749 Base-Backbone interact. energy: 3.727 local terms energy: -126.877623 where: bonds (distance) C4'-P energy: -24.774 bonds (distance) P-C4' energy: -26.740 flat angles C4'-P-C4' energy: -22.484 flat angles P-C4'-P energy: -21.183 tors. eta vs tors. theta energy: -31.696 Dist. restrs. and SS energy: 3.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -344.462188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.462188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.983055 (E_RNA) where: Base-Base interactions energy: -242.174 where: short stacking energy: -87.424 Base-Backbone interact. energy: -0.236 local terms energy: -112.572459 where: bonds (distance) C4'-P energy: -23.466 bonds (distance) P-C4' energy: -26.415 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -13.082 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 10.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -569.977953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.977953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.384502 (E_RNA) where: Base-Base interactions energy: -401.287 where: short stacking energy: -149.298 Base-Backbone interact. energy: -0.042 local terms energy: -169.055425 where: bonds (distance) C4'-P energy: -33.590 bonds (distance) P-C4' energy: -27.443 flat angles C4'-P-C4' energy: -30.951 flat angles P-C4'-P energy: -25.854 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -559.628066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.628066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.781758 (E_RNA) where: Base-Base interactions energy: -403.997 where: short stacking energy: -157.416 Base-Backbone interact. energy: -0.001 local terms energy: -155.784399 where: bonds (distance) C4'-P energy: -23.745 bonds (distance) P-C4' energy: -24.871 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -24.014 tors. eta vs tors. theta energy: -50.445 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: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -557.646560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.646560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.109989 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -153.725 Base-Backbone interact. energy: -0.123 local terms energy: -166.455793 where: bonds (distance) C4'-P energy: -27.694 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -33.555 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -50.771 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: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -546.504969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.504969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.068742 (E_RNA) where: Base-Base interactions energy: -389.091 where: short stacking energy: -149.976 Base-Backbone interact. energy: 0.083 local terms energy: -160.303536 where: bonds (distance) C4'-P energy: -31.803 bonds (distance) P-C4' energy: -24.334 flat angles C4'-P-C4' energy: -31.741 flat angles P-C4'-P energy: -23.874 tors. eta vs tors. theta energy: -48.551 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.243 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -543.275308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.275308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.927180 (E_RNA) where: Base-Base interactions energy: -394.161 where: short stacking energy: -156.680 Base-Backbone interact. energy: -0.002 local terms energy: -149.764585 where: bonds (distance) C4'-P energy: -21.830 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -29.133 flat angles P-C4'-P energy: -21.311 tors. eta vs tors. theta energy: -48.105 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -536.350930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.350930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.667674 (E_RNA) where: Base-Base interactions energy: -386.009 where: short stacking energy: -146.463 Base-Backbone interact. energy: -0.001 local terms energy: -150.657381 where: bonds (distance) C4'-P energy: -22.716 bonds (distance) P-C4' energy: -24.936 flat angles C4'-P-C4' energy: -30.075 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -49.097 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -464.166826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.166826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.959059 (E_RNA) where: Base-Base interactions energy: -337.521 where: short stacking energy: -122.581 Base-Backbone interact. energy: -0.588 local terms energy: -128.849469 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -20.390 flat angles C4'-P-C4' energy: -25.341 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -38.314 Dist. restrs. and SS energy: 2.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -440.750052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.750052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.742276 (E_RNA) where: Base-Base interactions energy: -330.209 where: short stacking energy: -118.608 Base-Backbone interact. energy: 0.680 local terms energy: -114.213424 where: bonds (distance) C4'-P energy: -9.447 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -27.940 flat angles P-C4'-P energy: -20.034 tors. eta vs tors. theta energy: -34.096 Dist. restrs. and SS energy: 2.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -456.173663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.173663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.785593 (E_RNA) where: Base-Base interactions energy: -331.825 where: short stacking energy: -121.512 Base-Backbone interact. energy: 2.023 local terms energy: -127.984158 where: bonds (distance) C4'-P energy: -24.807 bonds (distance) P-C4' energy: -26.051 flat angles C4'-P-C4' energy: -25.571 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -34.537 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: 10, replica: 2 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -356.148233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.148233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.067921 (E_RNA) where: Base-Base interactions energy: -254.733 where: short stacking energy: -86.843 Base-Backbone interact. energy: -0.579 local terms energy: -112.756140 where: bonds (distance) C4'-P energy: -18.993 bonds (distance) P-C4' energy: -24.297 flat angles C4'-P-C4' energy: -21.588 flat angles P-C4'-P energy: -18.458 tors. eta vs tors. theta energy: -29.420 Dist. restrs. and SS energy: 11.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -567.098365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.098365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.204776 (E_RNA) where: Base-Base interactions energy: -408.987 where: short stacking energy: -158.430 Base-Backbone interact. energy: -0.001 local terms energy: -158.216493 where: bonds (distance) C4'-P energy: -25.589 bonds (distance) P-C4' energy: -26.733 flat angles C4'-P-C4' energy: -29.536 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -50.469 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: 298 Temperature: 0.950000 Total energy: -554.689802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.689802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.018020 (E_RNA) where: Base-Base interactions energy: -398.557 where: short stacking energy: -155.671 Base-Backbone interact. energy: -0.170 local terms energy: -156.290963 where: bonds (distance) C4'-P energy: -19.458 bonds (distance) P-C4' energy: -28.173 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.165 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -556.173317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.173317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.995758 (E_RNA) where: Base-Base interactions energy: -403.962 where: short stacking energy: -149.474 Base-Backbone interact. energy: 1.111 local terms energy: -154.145544 where: bonds (distance) C4'-P energy: -21.473 bonds (distance) P-C4' energy: -31.829 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -24.404 tors. eta vs tors. theta energy: -48.912 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: 4, replica: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -546.519988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.519988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.574100 (E_RNA) where: Base-Base interactions energy: -400.644 where: short stacking energy: -153.530 Base-Backbone interact. energy: -0.002 local terms energy: -145.927460 where: bonds (distance) C4'-P energy: -19.172 bonds (distance) P-C4' energy: -27.017 flat angles C4'-P-C4' energy: -28.135 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -540.853642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.853642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.042787 (E_RNA) where: Base-Base interactions energy: -393.733 where: short stacking energy: -148.642 Base-Backbone interact. energy: -0.001 local terms energy: -147.309395 where: bonds (distance) C4'-P energy: -27.654 bonds (distance) P-C4' energy: -21.127 flat angles C4'-P-C4' energy: -27.904 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -47.441 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: 9 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -529.981328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.981328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.213823 (E_RNA) where: Base-Base interactions energy: -389.071 where: short stacking energy: -148.210 Base-Backbone interact. energy: -0.043 local terms energy: -142.576832 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -21.544 flat angles C4'-P-C4' energy: -29.414 flat angles P-C4'-P energy: -23.684 tors. eta vs tors. theta energy: -48.615 Dist. restrs. and SS energy: 0.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.477 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -469.366572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.366572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.231183 (E_RNA) where: Base-Base interactions energy: -325.453 where: short stacking energy: -113.320 Base-Backbone interact. energy: 1.436 local terms energy: -148.214306 where: bonds (distance) C4'-P energy: -28.934 bonds (distance) P-C4' energy: -29.980 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -20.968 tors. eta vs tors. theta energy: -38.421 Dist. restrs. and SS energy: 2.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -462.743212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.743212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.073849 (E_RNA) where: Base-Base interactions energy: -343.497 where: short stacking energy: -130.148 Base-Backbone interact. energy: -1.591 local terms energy: -121.985516 where: bonds (distance) C4'-P energy: -14.180 bonds (distance) P-C4' energy: -28.621 flat angles C4'-P-C4' energy: -23.888 flat angles P-C4'-P energy: -17.843 tors. eta vs tors. theta energy: -37.452 Dist. restrs. and SS energy: 4.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -438.065549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.065549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.791028 (E_RNA) where: Base-Base interactions energy: -303.902 where: short stacking energy: -114.031 Base-Backbone interact. energy: 0.025 local terms energy: -140.914068 where: bonds (distance) C4'-P energy: -21.998 bonds (distance) P-C4' energy: -26.207 flat angles C4'-P-C4' energy: -30.617 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -38.254 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -425.507862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.507862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.012334 (E_RNA) where: Base-Base interactions energy: -296.728 where: short stacking energy: -110.285 Base-Backbone interact. energy: -0.293 local terms energy: -131.991102 where: bonds (distance) C4'-P energy: -24.106 bonds (distance) P-C4' energy: -26.394 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.551 tors. eta vs tors. theta energy: -34.462 Dist. restrs. and SS energy: 3.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -565.100899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.203186 (E_RNA) where: Base-Base interactions energy: -401.527 where: short stacking energy: -151.339 Base-Backbone interact. energy: -0.002 local terms energy: -164.583817 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -31.573 flat angles C4'-P-C4' energy: -33.886 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -49.421 Dist. restrs. and SS energy: 0.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.909 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -556.630129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.630129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.117883 (E_RNA) where: Base-Base interactions energy: -397.023 where: short stacking energy: -151.946 Base-Backbone interact. energy: -0.000 local terms energy: -161.300466 where: bonds (distance) C4'-P energy: -24.505 bonds (distance) P-C4' energy: -30.745 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -24.489 tors. eta vs tors. theta energy: -47.902 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.206 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -554.497377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.497377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.883274 (E_RNA) where: Base-Base interactions energy: -396.991 where: short stacking energy: -152.523 Base-Backbone interact. energy: -0.002 local terms energy: -158.292009 where: bonds (distance) C4'-P energy: -28.876 bonds (distance) P-C4' energy: -27.580 flat angles C4'-P-C4' energy: -30.453 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.386 (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: 6 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -563.610005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.610005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.740946 (E_RNA) where: Base-Base interactions energy: -401.693 where: short stacking energy: -155.888 Base-Backbone interact. energy: -0.009 local terms energy: -162.039129 where: bonds (distance) C4'-P energy: -27.797 bonds (distance) P-C4' energy: -29.416 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -23.656 tors. eta vs tors. theta energy: -48.721 Dist. restrs. and SS energy: 0.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -537.421515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.421515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.104206 (E_RNA) where: Base-Base interactions energy: -376.518 where: short stacking energy: -144.649 Base-Backbone interact. energy: 0.723 local terms energy: -162.718130 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -26.086 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -24.814 tors. eta vs tors. theta energy: -48.176 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.409 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -530.164938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.164938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.499643 (E_RNA) where: Base-Base interactions energy: -394.559 where: short stacking energy: -148.495 Base-Backbone interact. energy: -0.003 local terms energy: -137.270419 where: bonds (distance) C4'-P energy: -23.006 bonds (distance) P-C4' energy: -29.092 flat angles C4'-P-C4' energy: -24.452 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: -46.215 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.332 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -472.367332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.367332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.952913 (E_RNA) where: Base-Base interactions energy: -341.264 where: short stacking energy: -123.337 Base-Backbone interact. energy: 0.480 local terms energy: -136.274328 where: bonds (distance) C4'-P energy: -25.356 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -22.915 flat angles P-C4'-P energy: -20.386 tors. eta vs tors. theta energy: -38.875 Dist. restrs. and SS energy: 4.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -452.640311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.640311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.622779 (E_RNA) where: Base-Base interactions energy: -331.046 where: short stacking energy: -121.211 Base-Backbone interact. energy: 0.373 local terms energy: -124.949557 where: bonds (distance) C4'-P energy: -27.891 bonds (distance) P-C4' energy: -22.035 flat angles C4'-P-C4' energy: -28.713 flat angles P-C4'-P energy: -12.995 tors. eta vs tors. theta energy: -33.315 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: 9, replica: 8 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -455.934453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.934453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.673120 (E_RNA) where: Base-Base interactions energy: -328.405 where: short stacking energy: -120.220 Base-Backbone interact. energy: -0.392 local terms energy: -129.876256 where: bonds (distance) C4'-P energy: -22.989 bonds (distance) P-C4' energy: -24.365 flat angles C4'-P-C4' energy: -27.937 flat angles P-C4'-P energy: -15.860 tors. eta vs tors. theta energy: -38.725 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: 10, replica: 2 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -415.672625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.672625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.049898 (E_RNA) where: Base-Base interactions energy: -300.244 where: short stacking energy: -113.617 Base-Backbone interact. energy: 2.295 local terms energy: -125.100499 where: bonds (distance) C4'-P energy: -20.115 bonds (distance) P-C4' energy: -15.897 flat angles C4'-P-C4' energy: -29.009 flat angles P-C4'-P energy: -23.752 tors. eta vs tors. theta energy: -36.327 Dist. restrs. and SS energy: 7.377 (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: 5 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -570.109027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.109027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.416494 (E_RNA) where: Base-Base interactions energy: -410.041 where: short stacking energy: -159.357 Base-Backbone interact. energy: -0.000 local terms energy: -160.375130 where: bonds (distance) C4'-P energy: -20.206 bonds (distance) P-C4' energy: -31.209 flat angles C4'-P-C4' energy: -35.325 flat angles P-C4'-P energy: -24.281 tors. eta vs tors. theta energy: -49.354 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: 300 Temperature: 0.950000 Total energy: -564.159573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.159573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.544486 (E_RNA) where: Base-Base interactions energy: -401.556 where: short stacking energy: -152.958 Base-Backbone interact. energy: -0.157 local terms energy: -162.922627 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -22.821 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -25.619 tors. eta vs tors. theta energy: -51.253 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -548.635654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.635654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.998927 (E_RNA) where: Base-Base interactions energy: -390.528 where: short stacking energy: -151.737 Base-Backbone interact. energy: -0.159 local terms energy: -158.312526 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -22.647 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -562.590140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.590140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.730183 (E_RNA) where: Base-Base interactions energy: -405.992 where: short stacking energy: -158.921 Base-Backbone interact. energy: -0.004 local terms energy: -156.734051 where: bonds (distance) C4'-P energy: -25.788 bonds (distance) P-C4' energy: -25.914 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -20.878 tors. eta vs tors. theta energy: -50.115 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -541.153080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.153080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.825411 (E_RNA) where: Base-Base interactions energy: -387.869 where: short stacking energy: -148.784 Base-Backbone interact. energy: -0.002 local terms energy: -153.955175 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -26.978 flat angles C4'-P-C4' energy: -24.278 flat angles P-C4'-P energy: -24.323 tors. eta vs tors. theta energy: -48.879 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: 6, replica: 3 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -544.203903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.203903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.188417 (E_RNA) where: Base-Base interactions energy: -392.695 where: short stacking energy: -155.974 Base-Backbone interact. energy: -0.001 local terms energy: -152.491900 where: bonds (distance) C4'-P energy: -20.884 bonds (distance) P-C4' energy: -22.076 flat angles C4'-P-C4' energy: -34.627 flat angles P-C4'-P energy: -21.868 tors. eta vs tors. theta energy: -53.037 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -459.602544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.602544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.349120 (E_RNA) where: Base-Base interactions energy: -335.731 where: short stacking energy: -114.816 Base-Backbone interact. energy: 1.041 local terms energy: -128.658486 where: bonds (distance) C4'-P energy: -17.930 bonds (distance) P-C4' energy: -24.737 flat angles C4'-P-C4' energy: -25.071 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -34.768 Dist. restrs. and SS energy: 3.747 (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: 10 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -470.528318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.528318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.930646 (E_RNA) where: Base-Base interactions energy: -337.171 where: short stacking energy: -119.714 Base-Backbone interact. energy: 1.981 local terms energy: -139.053635 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -26.314 flat angles C4'-P-C4' energy: -33.923 flat angles P-C4'-P energy: -16.489 tors. eta vs tors. theta energy: -39.897 Dist. restrs. and SS energy: 3.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.312 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -467.784061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.784061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.969810 (E_RNA) where: Base-Base interactions energy: -345.421 where: short stacking energy: -126.426 Base-Backbone interact. energy: -0.993 local terms energy: -123.555667 where: bonds (distance) C4'-P energy: -17.476 bonds (distance) P-C4' energy: -20.449 flat angles C4'-P-C4' energy: -30.461 flat angles P-C4'-P energy: -17.521 tors. eta vs tors. theta energy: -37.648 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -413.342352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.342352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.540671 (E_RNA) where: Base-Base interactions energy: -305.881 where: short stacking energy: -119.500 Base-Backbone interact. energy: -0.100 local terms energy: -113.560153 where: bonds (distance) C4'-P energy: -18.183 bonds (distance) P-C4' energy: -26.241 flat angles C4'-P-C4' energy: -24.226 flat angles P-C4'-P energy: -11.033 tors. eta vs tors. theta energy: -33.876 Dist. restrs. and SS energy: 6.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -566.334544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.334544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.892522 (E_RNA) where: Base-Base interactions energy: -408.125 where: short stacking energy: -161.844 Base-Backbone interact. energy: -0.042 local terms energy: -158.725836 where: bonds (distance) C4'-P energy: -23.505 bonds (distance) P-C4' energy: -27.379 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -24.651 tors. eta vs tors. theta energy: -51.457 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -567.482227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.482227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.861054 (E_RNA) where: Base-Base interactions energy: -402.307 where: short stacking energy: -160.075 Base-Backbone interact. energy: -0.002 local terms energy: -165.552619 where: bonds (distance) C4'-P energy: -29.174 bonds (distance) P-C4' energy: -31.354 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -20.963 tors. eta vs tors. theta energy: -50.572 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: 301 Temperature: 1.000000 Total energy: -552.288075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.288075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.345832 (E_RNA) where: Base-Base interactions energy: -397.132 where: short stacking energy: -153.008 Base-Backbone interact. energy: -0.010 local terms energy: -155.204267 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -29.758 flat angles C4'-P-C4' energy: -31.634 flat angles P-C4'-P energy: -18.648 tors. eta vs tors. theta energy: -48.614 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: 4, replica: 9 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -540.581736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.581736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.812537 (E_RNA) where: Base-Base interactions energy: -383.644 where: short stacking energy: -144.142 Base-Backbone interact. energy: -0.004 local terms energy: -157.164217 where: bonds (distance) C4'-P energy: -28.275 bonds (distance) P-C4' energy: -30.221 flat angles C4'-P-C4' energy: -25.774 flat angles P-C4'-P energy: -22.549 tors. eta vs tors. theta energy: -50.346 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -543.174893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.174893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.689937 (E_RNA) where: Base-Base interactions energy: -391.216 where: short stacking energy: -150.489 Base-Backbone interact. energy: -0.177 local terms energy: -152.508995 where: bonds (distance) C4'-P energy: -23.512 bonds (distance) P-C4' energy: -26.361 flat angles C4'-P-C4' energy: -30.434 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -46.984 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.212 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -541.667431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.667431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.037678 (E_RNA) where: Base-Base interactions energy: -396.516 where: short stacking energy: -152.049 Base-Backbone interact. energy: -0.002 local terms energy: -145.520169 where: bonds (distance) C4'-P energy: -23.658 bonds (distance) P-C4' energy: -16.243 flat angles C4'-P-C4' energy: -33.164 flat angles P-C4'-P energy: -21.735 tors. eta vs tors. theta energy: -50.720 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -460.080641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.080641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.431831 (E_RNA) where: Base-Base interactions energy: -339.622 where: short stacking energy: -119.610 Base-Backbone interact. energy: 1.265 local terms energy: -130.074425 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -22.230 tors. eta vs tors. theta energy: -34.317 Dist. restrs. and SS energy: 8.351 (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: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -472.750189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.750189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.521493 (E_RNA) where: Base-Base interactions energy: -337.580 where: short stacking energy: -123.512 Base-Backbone interact. energy: -0.438 local terms energy: -140.503290 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -25.979 flat angles C4'-P-C4' energy: -30.154 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -39.910 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -455.230254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.230254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.495821 (E_RNA) where: Base-Base interactions energy: -330.525 where: short stacking energy: -113.585 Base-Backbone interact. energy: 0.478 local terms energy: -127.449258 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -16.187 flat angles C4'-P-C4' energy: -29.173 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -38.062 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: 10, replica: 2 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -407.081986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.081986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.248075 (E_RNA) where: Base-Base interactions energy: -291.755 where: short stacking energy: -114.437 Base-Backbone interact. energy: -0.081 local terms energy: -121.411967 where: bonds (distance) C4'-P energy: -23.553 bonds (distance) P-C4' energy: -25.372 flat angles C4'-P-C4' energy: -23.365 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -32.146 Dist. restrs. and SS energy: 6.166 (S_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: 302 Temperature: 0.900000 Total energy: -565.187608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.187608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.559987 (E_RNA) where: Base-Base interactions energy: -411.196 where: short stacking energy: -157.808 Base-Backbone interact. energy: -0.002 local terms energy: -154.490873 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -27.570 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.372 (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: 6 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -562.400991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.400991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.587697 (E_RNA) where: Base-Base interactions energy: -404.494 where: short stacking energy: -157.796 Base-Backbone interact. energy: -0.002 local terms energy: -158.091680 where: bonds (distance) C4'-P energy: -27.186 bonds (distance) P-C4' energy: -28.410 flat angles C4'-P-C4' energy: -28.410 flat angles P-C4'-P energy: -27.196 tors. eta vs tors. theta energy: -46.889 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -560.084522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.084522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.644766 (E_RNA) where: Base-Base interactions energy: -396.916 where: short stacking energy: -155.892 Base-Backbone interact. energy: -0.001 local terms energy: -163.727966 where: bonds (distance) C4'-P energy: -27.200 bonds (distance) P-C4' energy: -30.277 flat angles C4'-P-C4' energy: -31.489 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -49.497 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -548.239546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.239546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.426441 (E_RNA) where: Base-Base interactions energy: -396.068 where: short stacking energy: -153.252 Base-Backbone interact. energy: -0.003 local terms energy: -152.355768 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -27.438 flat angles C4'-P-C4' energy: -30.728 flat angles P-C4'-P energy: -21.963 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -549.378814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.378814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.754208 (E_RNA) where: Base-Base interactions energy: -396.196 where: short stacking energy: -152.672 Base-Backbone interact. energy: -0.013 local terms energy: -154.995302 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -25.214 flat angles C4'-P-C4' energy: -31.793 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -47.847 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.450 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -534.397499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.397499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.025928 (E_RNA) where: Base-Base interactions energy: -379.130 where: short stacking energy: -141.046 Base-Backbone interact. energy: -0.042 local terms energy: -155.854132 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -27.058 flat angles C4'-P-C4' energy: -31.194 flat angles P-C4'-P energy: -22.828 tors. eta vs tors. theta energy: -47.519 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -479.217532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.217532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.919287 (E_RNA) where: Base-Base interactions energy: -337.613 where: short stacking energy: -119.332 Base-Backbone interact. energy: -0.386 local terms energy: -141.919393 where: bonds (distance) C4'-P energy: -26.951 bonds (distance) P-C4' energy: -27.760 flat angles C4'-P-C4' energy: -30.129 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -37.409 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -439.111730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.111730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.967685 (E_RNA) where: Base-Base interactions energy: -320.264 where: short stacking energy: -106.271 Base-Backbone interact. energy: 1.085 local terms energy: -124.347235 where: bonds (distance) C4'-P energy: -22.528 bonds (distance) P-C4' energy: -28.867 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -16.263 tors. eta vs tors. theta energy: -32.375 Dist. restrs. and SS energy: 2.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.559 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -421.714648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.714648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.533100 (E_RNA) where: Base-Base interactions energy: -312.247 where: short stacking energy: -110.407 Base-Backbone interact. energy: -0.613 local terms energy: -113.672733 where: bonds (distance) C4'-P energy: -21.125 bonds (distance) P-C4' energy: -19.710 flat angles C4'-P-C4' energy: -28.942 flat angles P-C4'-P energy: -13.670 tors. eta vs tors. theta energy: -30.226 Dist. restrs. and SS energy: 4.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -462.034369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.034369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.090217 (E_RNA) where: Base-Base interactions energy: -336.237 where: short stacking energy: -124.088 Base-Backbone interact. energy: 0.657 local terms energy: -129.510353 where: bonds (distance) C4'-P energy: -18.348 bonds (distance) P-C4' energy: -27.170 flat angles C4'-P-C4' energy: -28.285 flat angles P-C4'-P energy: -18.871 tors. eta vs tors. theta energy: -36.837 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: 1, replica: 5 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -562.453097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.453097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.653630 (E_RNA) where: Base-Base interactions energy: -398.833 where: short stacking energy: -154.776 Base-Backbone interact. energy: -0.005 local terms energy: -163.815593 where: bonds (distance) C4'-P energy: -25.649 bonds (distance) P-C4' energy: -30.005 flat angles C4'-P-C4' energy: -33.800 flat angles P-C4'-P energy: -23.641 tors. eta vs tors. theta energy: -50.721 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: 303 Temperature: 0.950000 Total energy: -569.241459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.241459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.581575 (E_RNA) where: Base-Base interactions energy: -405.142 where: short stacking energy: -155.294 Base-Backbone interact. energy: -0.000 local terms energy: -164.438815 where: bonds (distance) C4'-P energy: -30.249 bonds (distance) P-C4' energy: -30.006 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -50.878 Dist. restrs. and SS energy: 0.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -550.662425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.662425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.740825 (E_RNA) where: Base-Base interactions energy: -396.346 where: short stacking energy: -146.509 Base-Backbone interact. energy: -0.002 local terms energy: -154.392525 where: bonds (distance) C4'-P energy: -28.161 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -27.873 flat angles P-C4'-P energy: -21.922 tors. eta vs tors. theta energy: -47.222 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -537.193916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.193916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.384095 (E_RNA) where: Base-Base interactions energy: -402.115 where: short stacking energy: -152.536 Base-Backbone interact. energy: -0.008 local terms energy: -135.898631 where: bonds (distance) C4'-P energy: -18.749 bonds (distance) P-C4' energy: -15.855 flat angles C4'-P-C4' energy: -26.447 flat angles P-C4'-P energy: -23.067 tors. eta vs tors. theta energy: -51.780 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.637 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -537.656159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.656159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.181138 (E_RNA) where: Base-Base interactions energy: -384.671 where: short stacking energy: -151.489 Base-Backbone interact. energy: -0.006 local terms energy: -153.504150 where: bonds (distance) C4'-P energy: -25.539 bonds (distance) P-C4' energy: -24.511 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -51.046 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -538.605238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.605238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.798699 (E_RNA) where: Base-Base interactions energy: -393.379 where: short stacking energy: -145.221 Base-Backbone interact. energy: -0.002 local terms energy: -145.417887 where: bonds (distance) C4'-P energy: -22.221 bonds (distance) P-C4' energy: -23.592 flat angles C4'-P-C4' energy: -26.450 flat angles P-C4'-P energy: -22.479 tors. eta vs tors. theta energy: -50.676 Dist. restrs. and SS energy: 0.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -469.041327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.041327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.243161 (E_RNA) where: Base-Base interactions energy: -341.627 where: short stacking energy: -129.824 Base-Backbone interact. energy: 2.926 local terms energy: -132.541899 where: bonds (distance) C4'-P energy: -21.049 bonds (distance) P-C4' energy: -23.825 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -19.303 tors. eta vs tors. theta energy: -40.972 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: 8, replica: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -431.228748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.228748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.236484 (E_RNA) where: Base-Base interactions energy: -327.783 where: short stacking energy: -120.234 Base-Backbone interact. energy: -0.071 local terms energy: -110.382834 where: bonds (distance) C4'-P energy: -26.851 bonds (distance) P-C4' energy: -12.958 flat angles C4'-P-C4' energy: -25.317 flat angles P-C4'-P energy: -15.147 tors. eta vs tors. theta energy: -30.110 Dist. restrs. and SS energy: 7.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -428.642503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.642503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.987151 (E_RNA) where: Base-Base interactions energy: -314.281 where: short stacking energy: -108.465 Base-Backbone interact. energy: -0.313 local terms energy: -119.392612 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -16.680 flat angles C4'-P-C4' energy: -25.451 flat angles P-C4'-P energy: -20.941 tors. eta vs tors. theta energy: -32.010 Dist. restrs. and SS energy: 5.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -454.505543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.505543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.783780 (E_RNA) where: Base-Base interactions energy: -333.765 where: short stacking energy: -122.708 Base-Backbone interact. energy: -0.499 local terms energy: -125.520694 where: bonds (distance) C4'-P energy: -11.998 bonds (distance) P-C4' energy: -23.612 flat angles C4'-P-C4' energy: -27.517 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -41.331 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: 1, replica: 4 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -572.618086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.618086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.870136 (E_RNA) where: Base-Base interactions energy: -402.837 where: short stacking energy: -154.195 Base-Backbone interact. energy: -0.002 local terms energy: -170.031165 where: bonds (distance) C4'-P energy: -30.216 bonds (distance) P-C4' energy: -32.729 flat angles C4'-P-C4' energy: -31.630 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -52.166 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: 5 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -560.658330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.658330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.054027 (E_RNA) where: Base-Base interactions energy: -397.865 where: short stacking energy: -155.957 Base-Backbone interact. energy: -0.001 local terms energy: -165.438563 where: bonds (distance) C4'-P energy: -31.045 bonds (distance) P-C4' energy: -27.104 flat angles C4'-P-C4' energy: -31.314 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: -49.737 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.251 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -559.574394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.574394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.846842 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -155.415 Base-Backbone interact. energy: -0.003 local terms energy: -157.700423 where: bonds (distance) C4'-P energy: -19.338 bonds (distance) P-C4' energy: -31.788 flat angles C4'-P-C4' energy: -31.160 flat angles P-C4'-P energy: -25.371 tors. eta vs tors. theta energy: -50.043 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.555 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -540.996201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.996201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.799068 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -146.721 Base-Backbone interact. energy: -0.013 local terms energy: -151.501978 where: bonds (distance) C4'-P energy: -23.739 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -23.707 tors. eta vs tors. theta energy: -47.573 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: 5, replica: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -543.198621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.198621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.553125 (E_RNA) where: Base-Base interactions energy: -385.783 where: short stacking energy: -151.930 Base-Backbone interact. energy: -0.001 local terms energy: -157.769013 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -28.033 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -22.944 tors. eta vs tors. theta energy: -50.752 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: 3 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -540.296543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.296543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.138009 (E_RNA) where: Base-Base interactions energy: -390.084 where: short stacking energy: -150.274 Base-Backbone interact. energy: -0.013 local terms energy: -151.432917 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -26.907 flat angles C4'-P-C4' energy: -29.301 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.392 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -497.867499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.867499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.287914 (E_RNA) where: Base-Base interactions energy: -349.077 where: short stacking energy: -130.652 Base-Backbone interact. energy: 1.838 local terms energy: -151.049537 where: bonds (distance) C4'-P energy: -28.369 bonds (distance) P-C4' energy: -28.560 flat angles C4'-P-C4' energy: -35.647 flat angles P-C4'-P energy: -19.508 tors. eta vs tors. theta energy: -38.966 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -419.033346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.033346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.220629 (E_RNA) where: Base-Base interactions energy: -313.771 where: short stacking energy: -123.347 Base-Backbone interact. energy: -1.411 local terms energy: -110.038668 where: bonds (distance) C4'-P energy: -20.386 bonds (distance) P-C4' energy: -27.463 flat angles C4'-P-C4' energy: -21.341 flat angles P-C4'-P energy: -12.017 tors. eta vs tors. theta energy: -28.832 Dist. restrs. and SS energy: 6.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -457.465486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.465486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.788004 (E_RNA) where: Base-Base interactions energy: -346.015 where: short stacking energy: -116.654 Base-Backbone interact. energy: -0.035 local terms energy: -114.737340 where: bonds (distance) C4'-P energy: -22.483 bonds (distance) P-C4' energy: -18.680 flat angles C4'-P-C4' energy: -20.232 flat angles P-C4'-P energy: -17.807 tors. eta vs tors. theta energy: -35.535 Dist. restrs. and SS energy: 3.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -428.854875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.854875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.818835 (E_RNA) where: Base-Base interactions energy: -321.828 where: short stacking energy: -108.342 Base-Backbone interact. energy: 0.512 local terms energy: -112.502083 where: bonds (distance) C4'-P energy: -12.190 bonds (distance) P-C4' energy: -24.777 flat angles C4'-P-C4' energy: -22.914 flat angles P-C4'-P energy: -18.432 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 4.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -567.692921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.692921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.063035 (E_RNA) where: Base-Base interactions energy: -414.192 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.000 local terms energy: -153.870217 where: bonds (distance) C4'-P energy: -28.884 bonds (distance) P-C4' energy: -23.361 flat angles C4'-P-C4' energy: -31.457 flat angles P-C4'-P energy: -20.171 tors. eta vs tors. theta energy: -49.997 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: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -566.639596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.639596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915318 (E_RNA) where: Base-Base interactions energy: -401.762 where: short stacking energy: -153.802 Base-Backbone interact. energy: -0.001 local terms energy: -165.152375 where: bonds (distance) C4'-P energy: -31.628 bonds (distance) P-C4' energy: -29.247 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -23.955 tors. eta vs tors. theta energy: -50.898 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -559.566982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.566982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.662407 (E_RNA) where: Base-Base interactions energy: -400.371 where: short stacking energy: -148.774 Base-Backbone interact. energy: -0.000 local terms energy: -159.661370 where: bonds (distance) C4'-P energy: -21.341 bonds (distance) P-C4' energy: -27.040 flat angles C4'-P-C4' energy: -32.541 flat angles P-C4'-P energy: -28.318 tors. eta vs tors. theta energy: -50.422 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -553.183530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.183530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.657951 (E_RNA) where: Base-Base interactions energy: -400.685 where: short stacking energy: -154.798 Base-Backbone interact. energy: -0.002 local terms energy: -152.970572 where: bonds (distance) C4'-P energy: -26.451 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -25.397 flat angles P-C4'-P energy: -27.808 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -549.782816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.782816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.235060 (E_RNA) where: Base-Base interactions energy: -394.834 where: short stacking energy: -157.575 Base-Backbone interact. energy: -0.001 local terms energy: -155.400995 where: bonds (distance) C4'-P energy: -20.713 bonds (distance) P-C4' energy: -27.541 flat angles C4'-P-C4' energy: -30.002 flat angles P-C4'-P energy: -26.128 tors. eta vs tors. theta energy: -51.016 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -525.528401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.528401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.646881 (E_RNA) where: Base-Base interactions energy: -378.610 where: short stacking energy: -140.312 Base-Backbone interact. energy: -0.002 local terms energy: -147.034631 where: bonds (distance) C4'-P energy: -20.704 bonds (distance) P-C4' energy: -24.662 flat angles C4'-P-C4' energy: -31.515 flat angles P-C4'-P energy: -20.937 tors. eta vs tors. theta energy: -49.216 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -493.411722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.411722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.363435 (E_RNA) where: Base-Base interactions energy: -357.127 where: short stacking energy: -132.722 Base-Backbone interact. energy: -0.056 local terms energy: -138.180972 where: bonds (distance) C4'-P energy: -20.510 bonds (distance) P-C4' energy: -26.485 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -23.710 tors. eta vs tors. theta energy: -37.382 Dist. restrs. and SS energy: 1.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -469.872975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.872975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.445603 (E_RNA) where: Base-Base interactions energy: -354.285 where: short stacking energy: -126.962 Base-Backbone interact. energy: 1.351 local terms energy: -119.511693 where: bonds (distance) C4'-P energy: -18.506 bonds (distance) P-C4' energy: -23.755 flat angles C4'-P-C4' energy: -21.162 flat angles P-C4'-P energy: -19.850 tors. eta vs tors. theta energy: -36.239 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: 2 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -422.322957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.322957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.666138 (E_RNA) where: Base-Base interactions energy: -295.569 where: short stacking energy: -106.439 Base-Backbone interact. energy: 0.157 local terms energy: -134.254430 where: bonds (distance) C4'-P energy: -24.818 bonds (distance) P-C4' energy: -28.751 flat angles C4'-P-C4' energy: -29.250 flat angles P-C4'-P energy: -17.247 tors. eta vs tors. theta energy: -34.189 Dist. restrs. and SS energy: 7.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -429.183470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.183470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.043057 (E_RNA) where: Base-Base interactions energy: -317.552 where: short stacking energy: -106.819 Base-Backbone interact. energy: 0.091 local terms energy: -116.581836 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -25.262 flat angles C4'-P-C4' energy: -21.867 flat angles P-C4'-P energy: -20.557 tors. eta vs tors. theta energy: -31.210 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: 1, replica: 4 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -572.992480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.992480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.228851 (E_RNA) where: Base-Base interactions energy: -413.533 where: short stacking energy: -162.562 Base-Backbone interact. energy: -0.042 local terms energy: -159.653785 where: bonds (distance) C4'-P energy: -19.994 bonds (distance) P-C4' energy: -27.909 flat angles C4'-P-C4' energy: -36.109 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -51.298 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: 306 Temperature: 0.950000 Total energy: -567.290714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.290714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.531988 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -157.582 Base-Backbone interact. energy: -0.005 local terms energy: -163.640745 where: bonds (distance) C4'-P energy: -18.860 bonds (distance) P-C4' energy: -29.835 flat angles C4'-P-C4' energy: -31.409 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -53.292 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -553.683933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.683933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.994725 (E_RNA) where: Base-Base interactions energy: -396.000 where: short stacking energy: -155.595 Base-Backbone interact. energy: -0.008 local terms energy: -157.986084 where: bonds (distance) C4'-P energy: -30.621 bonds (distance) P-C4' energy: -25.459 flat angles C4'-P-C4' energy: -30.755 flat angles P-C4'-P energy: -23.232 tors. eta vs tors. theta energy: -47.918 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -552.120053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.120053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.599430 (E_RNA) where: Base-Base interactions energy: -401.988 where: short stacking energy: -152.145 Base-Backbone interact. energy: -0.005 local terms energy: -150.702291 where: bonds (distance) C4'-P energy: -25.460 bonds (distance) P-C4' energy: -24.473 flat angles C4'-P-C4' energy: -32.279 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -47.482 Dist. restrs. and SS energy: 0.479 (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: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -534.539580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.539580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.652537 (E_RNA) where: Base-Base interactions energy: -388.339 where: short stacking energy: -152.137 Base-Backbone interact. energy: -0.003 local terms energy: -146.310497 where: bonds (distance) C4'-P energy: -18.734 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -25.799 flat angles P-C4'-P energy: -22.933 tors. eta vs tors. theta energy: -48.943 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -536.515517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.515517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.753817 (E_RNA) where: Base-Base interactions energy: -390.974 where: short stacking energy: -146.968 Base-Backbone interact. energy: -0.001 local terms energy: -145.779042 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -24.501 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -19.719 tors. eta vs tors. theta energy: -47.570 Dist. restrs. and SS energy: 0.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -499.792424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.792424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.575599 (E_RNA) where: Base-Base interactions energy: -357.753 where: short stacking energy: -139.036 Base-Backbone interact. energy: -0.934 local terms energy: -142.887823 where: bonds (distance) C4'-P energy: -29.451 bonds (distance) P-C4' energy: -23.942 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -17.783 tors. eta vs tors. theta energy: -42.173 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: 8, replica: 10 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -486.013531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.013531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.415843 (E_RNA) where: Base-Base interactions energy: -361.271 where: short stacking energy: -132.134 Base-Backbone interact. energy: -1.364 local terms energy: -123.780384 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -21.574 flat angles C4'-P-C4' energy: -25.516 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -39.604 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: 9, replica: 7 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -427.070666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.070666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.266865 (E_RNA) where: Base-Base interactions energy: -303.126 where: short stacking energy: -116.970 Base-Backbone interact. energy: 0.002 local terms energy: -128.143361 where: bonds (distance) C4'-P energy: -21.679 bonds (distance) P-C4' energy: -20.541 flat angles C4'-P-C4' energy: -30.654 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -35.480 Dist. restrs. and SS energy: 4.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -427.675376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.675376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.495937 (E_RNA) where: Base-Base interactions energy: -309.358 where: short stacking energy: -105.922 Base-Backbone interact. energy: -0.717 local terms energy: -120.420943 where: bonds (distance) C4'-P energy: -27.212 bonds (distance) P-C4' energy: -17.319 flat angles C4'-P-C4' energy: -20.551 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -39.185 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: 1, replica: 4 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -570.620490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.620490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.896072 (E_RNA) where: Base-Base interactions energy: -409.939 where: short stacking energy: -161.280 Base-Backbone interact. energy: -0.294 local terms energy: -160.663279 where: bonds (distance) C4'-P energy: -27.028 bonds (distance) P-C4' energy: -29.557 flat angles C4'-P-C4' energy: -31.078 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: -50.797 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: 307 Temperature: 0.950000 Total energy: -558.181222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.181222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.609936 (E_RNA) where: Base-Base interactions energy: -401.621 where: short stacking energy: -155.751 Base-Backbone interact. energy: -0.001 local terms energy: -156.987783 where: bonds (distance) C4'-P energy: -25.223 bonds (distance) P-C4' energy: -25.385 flat angles C4'-P-C4' energy: -29.111 flat angles P-C4'-P energy: -26.055 tors. eta vs tors. theta energy: -51.214 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: 3, replica: 1 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -558.696354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.696354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.908868 (E_RNA) where: Base-Base interactions energy: -388.828 where: short stacking energy: -150.861 Base-Backbone interact. energy: -0.001 local terms energy: -170.079718 where: bonds (distance) C4'-P energy: -29.168 bonds (distance) P-C4' energy: -32.338 flat angles C4'-P-C4' energy: -33.361 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -51.537 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -559.744082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.744082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.002435 (E_RNA) where: Base-Base interactions energy: -407.225 where: short stacking energy: -160.170 Base-Backbone interact. energy: -0.004 local terms energy: -152.773593 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -21.960 flat angles C4'-P-C4' energy: -29.204 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -49.783 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: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -545.499975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.499975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.985755 (E_RNA) where: Base-Base interactions energy: -396.603 where: short stacking energy: -156.329 Base-Backbone interact. energy: -0.169 local terms energy: -149.213336 where: bonds (distance) C4'-P energy: -21.459 bonds (distance) P-C4' energy: -30.786 flat angles C4'-P-C4' energy: -30.396 flat angles P-C4'-P energy: -16.411 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -537.981178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.981178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.206952 (E_RNA) where: Base-Base interactions energy: -378.453 where: short stacking energy: -142.703 Base-Backbone interact. energy: -0.000 local terms energy: -160.069871 where: bonds (distance) C4'-P energy: -32.129 bonds (distance) P-C4' energy: -29.130 flat angles C4'-P-C4' energy: -28.077 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -46.486 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.317 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -502.456538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.456538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.592367 (E_RNA) where: Base-Base interactions energy: -359.090 where: short stacking energy: -136.735 Base-Backbone interact. energy: 1.696 local terms energy: -147.198833 where: bonds (distance) C4'-P energy: -22.963 bonds (distance) P-C4' energy: -26.335 flat angles C4'-P-C4' energy: -32.295 flat angles P-C4'-P energy: -24.185 tors. eta vs tors. theta energy: -41.420 Dist. restrs. and SS energy: 2.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -484.021724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.021724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.056355 (E_RNA) where: Base-Base interactions energy: -356.450 where: short stacking energy: -131.583 Base-Backbone interact. energy: 3.248 local terms energy: -133.854405 where: bonds (distance) C4'-P energy: -24.157 bonds (distance) P-C4' energy: -28.988 flat angles C4'-P-C4' energy: -24.288 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -38.136 Dist. restrs. and SS energy: 3.035 (S_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: -459.108134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.108134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.009877 (E_RNA) where: Base-Base interactions energy: -343.806 where: short stacking energy: -124.748 Base-Backbone interact. energy: -0.224 local terms energy: -118.979806 where: bonds (distance) C4'-P energy: -18.865 bonds (distance) P-C4' energy: -18.694 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -17.719 tors. eta vs tors. theta energy: -34.690 Dist. restrs. and SS energy: 3.902 (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: 2 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -410.476729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.476729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.535841 (E_RNA) where: Base-Base interactions energy: -292.223 where: short stacking energy: -101.996 Base-Backbone interact. energy: -0.220 local terms energy: -124.092813 where: bonds (distance) C4'-P energy: -15.454 bonds (distance) P-C4' energy: -30.309 flat angles C4'-P-C4' energy: -25.070 flat angles P-C4'-P energy: -19.466 tors. eta vs tors. theta energy: -33.794 Dist. restrs. and SS energy: 6.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -570.440869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.440869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.635572 (E_RNA) where: Base-Base interactions energy: -397.247 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.001 local terms energy: -173.387337 where: bonds (distance) C4'-P energy: -30.693 bonds (distance) P-C4' energy: -31.606 flat angles C4'-P-C4' energy: -34.163 flat angles P-C4'-P energy: -26.364 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -559.508605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.508605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.123355 (E_RNA) where: Base-Base interactions energy: -399.568 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.005 local terms energy: -160.550723 where: bonds (distance) C4'-P energy: -22.902 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -51.705 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -560.877468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.877468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.175622 (E_RNA) where: Base-Base interactions energy: -403.757 where: short stacking energy: -157.902 Base-Backbone interact. energy: -0.003 local terms energy: -157.619699 where: bonds (distance) C4'-P energy: -27.562 bonds (distance) P-C4' energy: -30.338 flat angles C4'-P-C4' energy: -29.976 flat angles P-C4'-P energy: -20.379 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.204 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -553.460723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.460723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.893848 (E_RNA) where: Base-Base interactions energy: -391.738 where: short stacking energy: -154.735 Base-Backbone interact. energy: -0.008 local terms energy: -162.147730 where: bonds (distance) C4'-P energy: -29.825 bonds (distance) P-C4' energy: -28.559 flat angles C4'-P-C4' energy: -35.150 flat angles P-C4'-P energy: -17.637 tors. eta vs tors. theta energy: -50.977 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: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -536.958384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.958384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.225498 (E_RNA) where: Base-Base interactions energy: -382.537 where: short stacking energy: -152.721 Base-Backbone interact. energy: -0.173 local terms energy: -154.514985 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -25.016 flat angles C4'-P-C4' energy: -27.726 flat angles P-C4'-P energy: -28.134 tors. eta vs tors. theta energy: -47.781 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: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -537.527641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.527641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.828936 (E_RNA) where: Base-Base interactions energy: -388.682 where: short stacking energy: -151.961 Base-Backbone interact. energy: -0.003 local terms energy: -149.143647 where: bonds (distance) C4'-P energy: -15.076 bonds (distance) P-C4' energy: -27.944 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -21.445 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -497.463333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.463333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.235027 (E_RNA) where: Base-Base interactions energy: -365.153 where: short stacking energy: -135.687 Base-Backbone interact. energy: 1.170 local terms energy: -134.252433 where: bonds (distance) C4'-P energy: -31.021 bonds (distance) P-C4' energy: -17.621 flat angles C4'-P-C4' energy: -25.089 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -40.081 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: 8, replica: 10 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -471.827269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.827269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.184929 (E_RNA) where: Base-Base interactions energy: -341.796 where: short stacking energy: -123.448 Base-Backbone interact. energy: -1.755 local terms energy: -129.634484 where: bonds (distance) C4'-P energy: -14.194 bonds (distance) P-C4' energy: -29.825 flat angles C4'-P-C4' energy: -20.084 flat angles P-C4'-P energy: -25.034 tors. eta vs tors. theta energy: -40.497 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -440.410616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.410616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.638211 (E_RNA) where: Base-Base interactions energy: -332.401 where: short stacking energy: -118.361 Base-Backbone interact. energy: 3.478 local terms energy: -114.715692 where: bonds (distance) C4'-P energy: -19.090 bonds (distance) P-C4' energy: -26.099 flat angles C4'-P-C4' energy: -19.707 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -35.305 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: 10, replica: 2 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -394.235920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.235920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.296352 (E_RNA) where: Base-Base interactions energy: -298.471 where: short stacking energy: -98.339 Base-Backbone interact. energy: -0.197 local terms energy: -98.628106 where: bonds (distance) C4'-P energy: -17.837 bonds (distance) P-C4' energy: -10.784 flat angles C4'-P-C4' energy: -25.800 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -31.166 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: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -571.419139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.419139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.643951 (E_RNA) where: Base-Base interactions energy: -408.499 where: short stacking energy: -154.513 Base-Backbone interact. energy: -0.000 local terms energy: -163.144404 where: bonds (distance) C4'-P energy: -27.787 bonds (distance) P-C4' energy: -25.982 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -25.897 tors. eta vs tors. theta energy: -49.339 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -574.205969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.205969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.456878 (E_RNA) where: Base-Base interactions energy: -410.109 where: short stacking energy: -156.935 Base-Backbone interact. energy: -0.004 local terms energy: -164.921526 where: bonds (distance) C4'-P energy: -23.552 bonds (distance) P-C4' energy: -30.359 flat angles C4'-P-C4' energy: -34.117 flat angles P-C4'-P energy: -25.303 tors. eta vs tors. theta energy: -51.591 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.577 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -565.594815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.594815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.990667 (E_RNA) where: Base-Base interactions energy: -401.407 where: short stacking energy: -154.347 Base-Backbone interact. energy: -0.002 local terms energy: -164.581922 where: bonds (distance) C4'-P energy: -25.327 bonds (distance) P-C4' energy: -30.252 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -50.572 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: 309 Temperature: 1.050000 Total energy: -560.803198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.803198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.053656 (E_RNA) where: Base-Base interactions energy: -397.449 where: short stacking energy: -155.536 Base-Backbone interact. energy: -0.046 local terms energy: -163.558123 where: bonds (distance) C4'-P energy: -28.917 bonds (distance) P-C4' energy: -28.370 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -25.943 tors. eta vs tors. theta energy: -50.611 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: 1 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -540.890177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.890177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.296530 (E_RNA) where: Base-Base interactions energy: -390.302 where: short stacking energy: -145.151 Base-Backbone interact. energy: -0.001 local terms energy: -150.993561 where: bonds (distance) C4'-P energy: -19.957 bonds (distance) P-C4' energy: -31.900 flat angles C4'-P-C4' energy: -28.267 flat angles P-C4'-P energy: -22.575 tors. eta vs tors. theta energy: -48.295 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -538.134195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.134195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.028451 (E_RNA) where: Base-Base interactions energy: -381.176 where: short stacking energy: -144.282 Base-Backbone interact. energy: -0.280 local terms energy: -157.571967 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -30.327 flat angles C4'-P-C4' energy: -29.211 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -48.730 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -492.726482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.726482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.723263 (E_RNA) where: Base-Base interactions energy: -355.699 where: short stacking energy: -135.683 Base-Backbone interact. energy: 1.148 local terms energy: -140.171894 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -29.419 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -21.273 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 1.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -476.403089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.403089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.989115 (E_RNA) where: Base-Base interactions energy: -345.751 where: short stacking energy: -123.521 Base-Backbone interact. energy: 4.051 local terms energy: -135.288283 where: bonds (distance) C4'-P energy: -24.977 bonds (distance) P-C4' energy: -22.418 flat angles C4'-P-C4' energy: -29.755 flat angles P-C4'-P energy: -21.653 tors. eta vs tors. theta energy: -36.484 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -463.987271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.987271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.122024 (E_RNA) where: Base-Base interactions energy: -345.890 where: short stacking energy: -125.055 Base-Backbone interact. energy: 1.513 local terms energy: -120.745520 where: bonds (distance) C4'-P energy: -23.903 bonds (distance) P-C4' energy: -23.951 flat angles C4'-P-C4' energy: -27.595 flat angles P-C4'-P energy: -5.516 tors. eta vs tors. theta energy: -39.781 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: 10, replica: 2 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -397.711182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.711182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.138841 (E_RNA) where: Base-Base interactions energy: -293.353 where: short stacking energy: -106.175 Base-Backbone interact. energy: -0.199 local terms energy: -111.586292 where: bonds (distance) C4'-P energy: -17.239 bonds (distance) P-C4' energy: -22.168 flat angles C4'-P-C4' energy: -26.022 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -30.425 Dist. restrs. and SS energy: 7.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -568.393324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.393324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.523760 (E_RNA) where: Base-Base interactions energy: -402.938 where: short stacking energy: -154.294 Base-Backbone interact. energy: 0.333 local terms energy: -166.602370 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -28.189 flat angles C4'-P-C4' energy: -31.008 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -50.164 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.684 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -570.856742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.856742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.166208 (E_RNA) where: Base-Base interactions energy: -405.510 where: short stacking energy: -153.901 Base-Backbone interact. energy: -0.001 local terms energy: -165.654980 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -29.188 flat angles C4'-P-C4' energy: -33.414 flat angles P-C4'-P energy: -24.514 tors. eta vs tors. theta energy: -49.867 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -552.749145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.749145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.125474 (E_RNA) where: Base-Base interactions energy: -397.687 where: short stacking energy: -154.349 Base-Backbone interact. energy: -0.003 local terms energy: -155.435058 where: bonds (distance) C4'-P energy: -24.035 bonds (distance) P-C4' energy: -32.229 flat angles C4'-P-C4' energy: -30.785 flat angles P-C4'-P energy: -19.217 tors. eta vs tors. theta energy: -49.168 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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -553.697372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.697372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.022402 (E_RNA) where: Base-Base interactions energy: -391.293 where: short stacking energy: -156.056 Base-Backbone interact. energy: -0.361 local terms energy: -162.368578 where: bonds (distance) C4'-P energy: -28.326 bonds (distance) P-C4' energy: -28.336 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -23.007 tors. eta vs tors. theta energy: -50.994 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: 9 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -540.282275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.282275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.649411 (E_RNA) where: Base-Base interactions energy: -392.492 where: short stacking energy: -151.445 Base-Backbone interact. energy: -0.242 local terms energy: -147.915399 where: bonds (distance) C4'-P energy: -24.694 bonds (distance) P-C4' energy: -19.876 flat angles C4'-P-C4' energy: -29.370 flat angles P-C4'-P energy: -24.669 tors. eta vs tors. theta energy: -49.306 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -553.725126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.725126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.840232 (E_RNA) where: Base-Base interactions energy: -390.509 where: short stacking energy: -149.372 Base-Backbone interact. energy: -0.000 local terms energy: -163.330967 where: bonds (distance) C4'-P energy: -27.655 bonds (distance) P-C4' energy: -31.982 flat angles C4'-P-C4' energy: -28.008 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -51.125 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: 7, replica: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -484.834842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.834842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.528516 (E_RNA) where: Base-Base interactions energy: -350.419 where: short stacking energy: -131.046 Base-Backbone interact. energy: 0.622 local terms energy: -136.731119 where: bonds (distance) C4'-P energy: -24.202 bonds (distance) P-C4' energy: -30.804 flat angles C4'-P-C4' energy: -25.762 flat angles P-C4'-P energy: -18.976 tors. eta vs tors. theta energy: -36.987 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: 8, replica: 7 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -460.456459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.456459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.309025 (E_RNA) where: Base-Base interactions energy: -320.589 where: short stacking energy: -118.684 Base-Backbone interact. energy: 0.611 local terms energy: -142.330919 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -24.594 flat angles C4'-P-C4' energy: -31.226 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -39.717 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -454.907925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.907925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.731002 (E_RNA) where: Base-Base interactions energy: -334.989 where: short stacking energy: -122.832 Base-Backbone interact. energy: 5.911 local terms energy: -127.652551 where: bonds (distance) C4'-P energy: -25.330 bonds (distance) P-C4' energy: -19.475 flat angles C4'-P-C4' energy: -24.798 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -39.567 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -395.175540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.175540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.965514 (E_RNA) where: Base-Base interactions energy: -286.731 where: short stacking energy: -95.528 Base-Backbone interact. energy: 0.967 local terms energy: -114.201903 where: bonds (distance) C4'-P energy: -16.977 bonds (distance) P-C4' energy: -22.086 flat angles C4'-P-C4' energy: -27.107 flat angles P-C4'-P energy: -18.457 tors. eta vs tors. theta energy: -29.574 Dist. restrs. and SS energy: 4.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -577.359729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.359729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.675874 (E_RNA) where: Base-Base interactions energy: -413.110 where: short stacking energy: -160.137 Base-Backbone interact. energy: 0.366 local terms energy: -164.931580 where: bonds (distance) C4'-P energy: -24.177 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -33.591 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -561.694145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.694145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.049514 (E_RNA) where: Base-Base interactions energy: -399.527 where: short stacking energy: -154.904 Base-Backbone interact. energy: -0.005 local terms energy: -162.517703 where: bonds (distance) C4'-P energy: -26.229 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -29.862 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -49.698 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -564.241197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.241197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.379011 (E_RNA) where: Base-Base interactions energy: -400.801 where: short stacking energy: -152.597 Base-Backbone interact. energy: -0.005 local terms energy: -163.573615 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -34.559 flat angles P-C4'-P energy: -22.444 tors. eta vs tors. theta energy: -49.758 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: 9 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -551.423708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.423708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.454962 (E_RNA) where: Base-Base interactions energy: -397.813 where: short stacking energy: -150.532 Base-Backbone interact. energy: -0.243 local terms energy: -153.399553 where: bonds (distance) C4'-P energy: -25.196 bonds (distance) P-C4' energy: -22.837 flat angles C4'-P-C4' energy: -32.158 flat angles P-C4'-P energy: -23.882 tors. eta vs tors. theta energy: -49.327 Dist. restrs. and SS energy: 0.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -544.837501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.837501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.015373 (E_RNA) where: Base-Base interactions energy: -387.875 where: short stacking energy: -145.712 Base-Backbone interact. energy: -0.577 local terms energy: -156.563354 where: bonds (distance) C4'-P energy: -20.995 bonds (distance) P-C4' energy: -24.041 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -52.100 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -529.809848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.809848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.281873 (E_RNA) where: Base-Base interactions energy: -390.199 where: short stacking energy: -152.082 Base-Backbone interact. energy: -0.005 local terms energy: -140.078186 where: bonds (distance) C4'-P energy: -22.957 bonds (distance) P-C4' energy: -25.513 flat angles C4'-P-C4' energy: -26.325 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -46.015 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -493.132681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.132681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.086648 (E_RNA) where: Base-Base interactions energy: -365.001 where: short stacking energy: -137.448 Base-Backbone interact. energy: -0.023 local terms energy: -129.062722 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -19.204 flat angles C4'-P-C4' energy: -24.542 flat angles P-C4'-P energy: -19.838 tors. eta vs tors. theta energy: -38.309 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -494.226315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.226315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.511389 (E_RNA) where: Base-Base interactions energy: -363.524 where: short stacking energy: -131.181 Base-Backbone interact. energy: -1.190 local terms energy: -130.797148 where: bonds (distance) C4'-P energy: -21.616 bonds (distance) P-C4' energy: -20.889 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -22.564 tors. eta vs tors. theta energy: -36.759 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -450.869461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.869461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.310025 (E_RNA) where: Base-Base interactions energy: -334.942 where: short stacking energy: -114.217 Base-Backbone interact. energy: 0.793 local terms energy: -122.161208 where: bonds (distance) C4'-P energy: -22.704 bonds (distance) P-C4' energy: -19.000 flat angles C4'-P-C4' energy: -23.058 flat angles P-C4'-P energy: -21.830 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 5.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -391.053231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.053231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.820551 (E_RNA) where: Base-Base interactions energy: -280.613 where: short stacking energy: -93.182 Base-Backbone interact. energy: 2.140 local terms energy: -125.347935 where: bonds (distance) C4'-P energy: -24.577 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -27.320 flat angles P-C4'-P energy: -17.511 tors. eta vs tors. theta energy: -30.828 Dist. restrs. and SS energy: 12.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -568.430625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.430625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.734175 (E_RNA) where: Base-Base interactions energy: -408.632 where: short stacking energy: -156.902 Base-Backbone interact. energy: -0.246 local terms energy: -159.856337 where: bonds (distance) C4'-P energy: -24.538 bonds (distance) P-C4' energy: -28.243 flat angles C4'-P-C4' energy: -30.698 flat angles P-C4'-P energy: -25.546 tors. eta vs tors. theta energy: -50.831 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -569.372771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.372771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.619005 (E_RNA) where: Base-Base interactions energy: -403.681 where: short stacking energy: -152.153 Base-Backbone interact. energy: -0.001 local terms energy: -165.936335 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -29.703 flat angles C4'-P-C4' energy: -33.970 flat angles P-C4'-P energy: -27.214 tors. eta vs tors. theta energy: -50.487 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -563.149593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.149593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.390320 (E_RNA) where: Base-Base interactions energy: -401.944 where: short stacking energy: -154.662 Base-Backbone interact. energy: -0.005 local terms energy: -161.441540 where: bonds (distance) C4'-P energy: -28.066 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -31.474 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -51.040 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -553.095520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.095520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.687525 (E_RNA) where: Base-Base interactions energy: -397.179 where: short stacking energy: -149.001 Base-Backbone interact. energy: -0.285 local terms energy: -156.223992 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -20.869 flat angles C4'-P-C4' energy: -32.300 flat angles P-C4'-P energy: -23.020 tors. eta vs tors. theta energy: -49.715 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: 5, replica: 1 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -547.180738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.180738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.870547 (E_RNA) where: Base-Base interactions energy: -398.432 where: short stacking energy: -156.480 Base-Backbone interact. energy: -0.156 local terms energy: -149.282518 where: bonds (distance) C4'-P energy: -25.298 bonds (distance) P-C4' energy: -27.211 flat angles C4'-P-C4' energy: -30.144 flat angles P-C4'-P energy: -16.054 tors. eta vs tors. theta energy: -50.575 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: 6, replica: 4 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -536.839493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.839493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.378739 (E_RNA) where: Base-Base interactions energy: -385.477 where: short stacking energy: -146.174 Base-Backbone interact. energy: -0.003 local terms energy: -151.898774 where: bonds (distance) C4'-P energy: -23.806 bonds (distance) P-C4' energy: -29.652 flat angles C4'-P-C4' energy: -28.949 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -49.711 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -486.626260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.626260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.371920 (E_RNA) where: Base-Base interactions energy: -354.166 where: short stacking energy: -131.117 Base-Backbone interact. energy: -0.237 local terms energy: -133.968912 where: bonds (distance) C4'-P energy: -26.123 bonds (distance) P-C4' energy: -31.481 flat angles C4'-P-C4' energy: -25.700 flat angles P-C4'-P energy: -11.911 tors. eta vs tors. theta energy: -38.753 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: 8 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -499.705729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.705729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.560221 (E_RNA) where: Base-Base interactions energy: -359.015 where: short stacking energy: -135.194 Base-Backbone interact. energy: -0.097 local terms energy: -141.813736 where: bonds (distance) C4'-P energy: -28.644 bonds (distance) P-C4' energy: -26.966 flat angles C4'-P-C4' energy: -27.340 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -42.780 Dist. restrs. and SS energy: 0.854 (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: 2 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -399.511687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.511687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.901965 (E_RNA) where: Base-Base interactions energy: -295.439 where: short stacking energy: -102.469 Base-Backbone interact. energy: 0.202 local terms energy: -112.664982 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -19.179 flat angles C4'-P-C4' energy: -19.859 flat angles P-C4'-P energy: -20.815 tors. eta vs tors. theta energy: -27.280 Dist. restrs. and SS energy: 8.390 (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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -450.410664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.410664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.603675 (E_RNA) where: Base-Base interactions energy: -329.772 where: short stacking energy: -115.266 Base-Backbone interact. energy: 3.045 local terms energy: -124.876353 where: bonds (distance) C4'-P energy: -25.280 bonds (distance) P-C4' energy: -23.585 flat angles C4'-P-C4' energy: -20.432 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -32.648 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -580.507539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.507539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.794682 (E_RNA) where: Base-Base interactions energy: -407.806 where: short stacking energy: -160.542 Base-Backbone interact. energy: -0.000 local terms energy: -172.988113 where: bonds (distance) C4'-P energy: -28.392 bonds (distance) P-C4' energy: -31.034 flat angles C4'-P-C4' energy: -34.601 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -53.177 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: 3 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -563.768000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.768000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.243403 (E_RNA) where: Base-Base interactions energy: -396.000 where: short stacking energy: -152.129 Base-Backbone interact. energy: -0.002 local terms energy: -168.241171 where: bonds (distance) C4'-P energy: -31.882 bonds (distance) P-C4' energy: -27.241 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -51.293 Dist. restrs. and SS energy: 0.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -558.031159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.031159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.513525 (E_RNA) where: Base-Base interactions energy: -399.049 where: short stacking energy: -155.642 Base-Backbone interact. energy: -0.001 local terms energy: -159.463296 where: bonds (distance) C4'-P energy: -22.348 bonds (distance) P-C4' energy: -29.833 flat angles C4'-P-C4' energy: -33.365 flat angles P-C4'-P energy: -22.568 tors. eta vs tors. theta energy: -51.350 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -553.423266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.423266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.958214 (E_RNA) where: Base-Base interactions energy: -397.896 where: short stacking energy: -156.111 Base-Backbone interact. energy: -0.002 local terms energy: -156.061016 where: bonds (distance) C4'-P energy: -31.637 bonds (distance) P-C4' energy: -22.061 flat angles C4'-P-C4' energy: -30.918 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -51.144 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: 1 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -543.311439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.311439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.927183 (E_RNA) where: Base-Base interactions energy: -392.917 where: short stacking energy: -149.942 Base-Backbone interact. energy: -0.003 local terms energy: -151.007873 where: bonds (distance) C4'-P energy: -29.271 bonds (distance) P-C4' energy: -26.219 flat angles C4'-P-C4' energy: -26.564 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -48.026 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: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -537.423694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.423694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.252337 (E_RNA) where: Base-Base interactions energy: -393.470 where: short stacking energy: -153.863 Base-Backbone interact. energy: -0.002 local terms energy: -144.780507 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -24.317 flat angles C4'-P-C4' energy: -32.213 flat angles P-C4'-P energy: -18.948 tors. eta vs tors. theta energy: -51.199 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: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -474.003212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.003212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.926692 (E_RNA) where: Base-Base interactions energy: -350.790 where: short stacking energy: -124.079 Base-Backbone interact. energy: -0.073 local terms energy: -125.063507 where: bonds (distance) C4'-P energy: -26.164 bonds (distance) P-C4' energy: -24.581 flat angles C4'-P-C4' energy: -23.288 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -31.743 Dist. restrs. and SS energy: 1.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -459.351571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.351571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.769564 (E_RNA) where: Base-Base interactions energy: -334.679 where: short stacking energy: -129.141 Base-Backbone interact. energy: 0.251 local terms energy: -129.341906 where: bonds (distance) C4'-P energy: -19.513 bonds (distance) P-C4' energy: -18.594 flat angles C4'-P-C4' energy: -28.789 flat angles P-C4'-P energy: -20.094 tors. eta vs tors. theta energy: -42.353 Dist. restrs. and SS energy: 4.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -392.194038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.194038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.031310 (E_RNA) where: Base-Base interactions energy: -295.401 where: short stacking energy: -100.438 Base-Backbone interact. energy: 6.777 local terms energy: -115.408119 where: bonds (distance) C4'-P energy: -21.846 bonds (distance) P-C4' energy: -19.541 flat angles C4'-P-C4' energy: -26.328 flat angles P-C4'-P energy: -16.337 tors. eta vs tors. theta energy: -31.355 Dist. restrs. and SS energy: 11.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -410.554995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.554995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.415218 (E_RNA) where: Base-Base interactions energy: -295.086 where: short stacking energy: -104.197 Base-Backbone interact. energy: -1.110 local terms energy: -119.218812 where: bonds (distance) C4'-P energy: -23.560 bonds (distance) P-C4' energy: -22.215 flat angles C4'-P-C4' energy: -21.118 flat angles P-C4'-P energy: -18.781 tors. eta vs tors. theta energy: -33.544 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: 1, replica: 3 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -577.989767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.989767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.048267 (E_RNA) where: Base-Base interactions energy: -407.548 where: short stacking energy: -159.883 Base-Backbone interact. energy: -0.041 local terms energy: -170.458518 where: bonds (distance) C4'-P energy: -31.521 bonds (distance) P-C4' energy: -27.927 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -27.503 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -562.941017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.941017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.226942 (E_RNA) where: Base-Base interactions energy: -412.473 where: short stacking energy: -159.711 Base-Backbone interact. energy: -0.001 local terms energy: -150.752773 where: bonds (distance) C4'-P energy: -22.932 bonds (distance) P-C4' energy: -28.687 flat angles C4'-P-C4' energy: -28.079 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -49.703 Dist. restrs. and SS energy: 0.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -556.068301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.068301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.521811 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -158.824 Base-Backbone interact. energy: -0.284 local terms energy: -157.485899 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.836 flat angles C4'-P-C4' energy: -29.197 flat angles P-C4'-P energy: -21.914 tors. eta vs tors. theta energy: -51.515 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: 5 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -553.702690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.702690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.962188 (E_RNA) where: Base-Base interactions energy: -403.275 where: short stacking energy: -155.273 Base-Backbone interact. energy: -0.002 local terms energy: -150.781143 where: bonds (distance) C4'-P energy: -22.260 bonds (distance) P-C4' energy: -24.493 flat angles C4'-P-C4' energy: -31.725 flat angles P-C4'-P energy: -21.998 tors. eta vs tors. theta energy: -50.306 Dist. restrs. and SS energy: 0.259 (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: 1 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -560.359280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.359280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.484539 (E_RNA) where: Base-Base interactions energy: -398.778 where: short stacking energy: -153.033 Base-Backbone interact. energy: -0.000 local terms energy: -161.705838 where: bonds (distance) C4'-P energy: -28.068 bonds (distance) P-C4' energy: -26.897 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -23.735 tors. eta vs tors. theta energy: -52.558 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -538.343562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.343562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.123204 (E_RNA) where: Base-Base interactions energy: -378.343 where: short stacking energy: -141.488 Base-Backbone interact. energy: -0.002 local terms energy: -160.777531 where: bonds (distance) C4'-P energy: -27.713 bonds (distance) P-C4' energy: -29.804 flat angles C4'-P-C4' energy: -32.125 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.817 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: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -523.411610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.411610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.522876 (E_RNA) where: Base-Base interactions energy: -389.285 where: short stacking energy: -147.771 Base-Backbone interact. energy: -0.213 local terms energy: -136.705415 where: bonds (distance) C4'-P energy: -24.046 bonds (distance) P-C4' energy: -18.283 flat angles C4'-P-C4' energy: -26.094 flat angles P-C4'-P energy: -20.019 tors. eta vs tors. theta energy: -48.265 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.680 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -464.593468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.593468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.595454 (E_RNA) where: Base-Base interactions energy: -342.071 where: short stacking energy: -121.684 Base-Backbone interact. energy: 1.530 local terms energy: -125.054333 where: bonds (distance) C4'-P energy: -24.079 bonds (distance) P-C4' energy: -21.617 flat angles C4'-P-C4' energy: -29.364 flat angles P-C4'-P energy: -13.189 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -454.526657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.526657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.872237 (E_RNA) where: Base-Base interactions energy: -332.810 where: short stacking energy: -123.777 Base-Backbone interact. energy: -0.995 local terms energy: -123.067410 where: bonds (distance) C4'-P energy: -13.476 bonds (distance) P-C4' energy: -27.337 flat angles C4'-P-C4' energy: -28.160 flat angles P-C4'-P energy: -18.354 tors. eta vs tors. theta energy: -35.740 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: 10, replica: 2 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -374.665449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.665449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.320214 (E_RNA) where: Base-Base interactions energy: -275.853 where: short stacking energy: -94.808 Base-Backbone interact. energy: -0.172 local terms energy: -104.295279 where: bonds (distance) C4'-P energy: -28.858 bonds (distance) P-C4' energy: -29.355 flat angles C4'-P-C4' energy: -16.558 flat angles P-C4'-P energy: -7.755 tors. eta vs tors. theta energy: -21.770 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: 1, replica: 3 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -564.004496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.004496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.710202 (E_RNA) where: Base-Base interactions energy: -403.661 where: short stacking energy: -159.885 Base-Backbone interact. energy: -0.006 local terms energy: -161.043181 where: bonds (distance) C4'-P energy: -21.874 bonds (distance) P-C4' energy: -33.585 flat angles C4'-P-C4' energy: -31.196 flat angles P-C4'-P energy: -24.486 tors. eta vs tors. theta energy: -49.902 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -570.394428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.394428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.722395 (E_RNA) where: Base-Base interactions energy: -408.191 where: short stacking energy: -158.865 Base-Backbone interact. energy: -0.000 local terms energy: -162.530878 where: bonds (distance) C4'-P energy: -33.127 bonds (distance) P-C4' energy: -23.393 flat angles C4'-P-C4' energy: -32.025 flat angles P-C4'-P energy: -21.945 tors. eta vs tors. theta energy: -52.041 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -556.895625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.895625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.176790 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -158.290 Base-Backbone interact. energy: -0.239 local terms energy: -150.627788 where: bonds (distance) C4'-P energy: -22.052 bonds (distance) P-C4' energy: -20.289 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -49.726 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: 1 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -553.360724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.360724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.734353 (E_RNA) where: Base-Base interactions energy: -400.169 where: short stacking energy: -153.053 Base-Backbone interact. energy: -0.005 local terms energy: -153.561063 where: bonds (distance) C4'-P energy: -28.463 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -26.222 flat angles P-C4'-P energy: -20.104 tors. eta vs tors. theta energy: -48.118 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -540.935350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.935350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.214457 (E_RNA) where: Base-Base interactions energy: -394.973 where: short stacking energy: -148.531 Base-Backbone interact. energy: -0.015 local terms energy: -146.225924 where: bonds (distance) C4'-P energy: -21.533 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -36.318 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -46.985 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -543.504644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.504644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.542094 (E_RNA) where: Base-Base interactions energy: -390.473 where: short stacking energy: -148.772 Base-Backbone interact. energy: -0.125 local terms energy: -152.943707 where: bonds (distance) C4'-P energy: -30.285 bonds (distance) P-C4' energy: -22.662 flat angles C4'-P-C4' energy: -28.292 flat angles P-C4'-P energy: -19.937 tors. eta vs tors. theta energy: -51.767 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: 7, replica: 4 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -544.550331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.550331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.671646 (E_RNA) where: Base-Base interactions energy: -398.217 where: short stacking energy: -150.275 Base-Backbone interact. energy: -0.001 local terms energy: -146.453892 where: bonds (distance) C4'-P energy: -14.925 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -28.813 flat angles P-C4'-P energy: -27.846 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -463.157218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.157218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.188479 (E_RNA) where: Base-Base interactions energy: -336.820 where: short stacking energy: -126.938 Base-Backbone interact. energy: 1.899 local terms energy: -130.267566 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -22.819 flat angles C4'-P-C4' energy: -28.724 flat angles P-C4'-P energy: -13.977 tors. eta vs tors. theta energy: -37.216 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: 9, replica: 7 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -450.050482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.050482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.751707 (E_RNA) where: Base-Base interactions energy: -321.965 where: short stacking energy: -116.556 Base-Backbone interact. energy: -0.543 local terms energy: -130.243193 where: bonds (distance) C4'-P energy: -27.266 bonds (distance) P-C4' energy: -24.729 flat angles C4'-P-C4' energy: -25.781 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -34.195 Dist. restrs. and SS energy: 2.701 (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: 2 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -388.529808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.529808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.896488 (E_RNA) where: Base-Base interactions energy: -289.464 where: short stacking energy: -92.675 Base-Backbone interact. energy: 1.236 local terms energy: -104.382026 where: bonds (distance) C4'-P energy: -15.466 bonds (distance) P-C4' energy: -15.470 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -19.093 tors. eta vs tors. theta energy: -26.709 Dist. restrs. and SS energy: 3.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.714 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -564.100875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.100875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.335958 (E_RNA) where: Base-Base interactions energy: -400.886 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.003 local terms energy: -163.446951 where: bonds (distance) C4'-P energy: -25.277 bonds (distance) P-C4' energy: -32.588 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -50.418 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -572.233686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.233686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.741032 (E_RNA) where: Base-Base interactions energy: -404.681 where: short stacking energy: -157.020 Base-Backbone interact. energy: -0.001 local terms energy: -168.058559 where: bonds (distance) C4'-P energy: -32.420 bonds (distance) P-C4' energy: -27.892 flat angles C4'-P-C4' energy: -30.271 flat angles P-C4'-P energy: -25.305 tors. eta vs tors. theta energy: -52.170 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -555.661134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.661134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.174339 (E_RNA) where: Base-Base interactions energy: -399.136 where: short stacking energy: -150.996 Base-Backbone interact. energy: -0.004 local terms energy: -157.034042 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -26.377 flat angles C4'-P-C4' energy: -32.772 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -553.772768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.772768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.275591 (E_RNA) where: Base-Base interactions energy: -399.483 where: short stacking energy: -156.865 Base-Backbone interact. energy: -0.786 local terms energy: -154.006367 where: bonds (distance) C4'-P energy: -25.114 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -49.162 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -542.845920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.845920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.578976 (E_RNA) where: Base-Base interactions energy: -394.233 where: short stacking energy: -152.730 Base-Backbone interact. energy: -0.003 local terms energy: -149.342813 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -32.119 flat angles C4'-P-C4' energy: -26.389 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -48.803 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: 6, replica: 5 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -537.642505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.642505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.119528 (E_RNA) where: Base-Base interactions energy: -381.622 where: short stacking energy: -147.605 Base-Backbone interact. energy: -0.240 local terms energy: -156.595848 where: bonds (distance) C4'-P energy: -29.199 bonds (distance) P-C4' energy: -28.985 flat angles C4'-P-C4' energy: -28.357 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -49.974 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.338 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -483.232961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.232961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.019351 (E_RNA) where: Base-Base interactions energy: -354.806 where: short stacking energy: -132.197 Base-Backbone interact. energy: -1.460 local terms energy: -128.752795 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -20.362 flat angles C4'-P-C4' energy: -25.884 flat angles P-C4'-P energy: -14.504 tors. eta vs tors. theta energy: -40.732 Dist. restrs. and SS energy: 1.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -517.337843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.337843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.234979 (E_RNA) where: Base-Base interactions energy: -369.670 where: short stacking energy: -140.450 Base-Backbone interact. energy: -0.001 local terms energy: -148.563871 where: bonds (distance) C4'-P energy: -24.400 bonds (distance) P-C4' energy: -24.926 flat angles C4'-P-C4' energy: -29.728 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: -46.412 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: 9, replica: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -470.316067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.316067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.402725 (E_RNA) where: Base-Base interactions energy: -351.064 where: short stacking energy: -123.042 Base-Backbone interact. energy: -0.063 local terms energy: -121.275791 where: bonds (distance) C4'-P energy: -26.402 bonds (distance) P-C4' energy: -18.388 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -12.854 tors. eta vs tors. theta energy: -36.605 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -372.413975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.413975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.979972 (E_RNA) where: Base-Base interactions energy: -272.078 where: short stacking energy: -94.581 Base-Backbone interact. energy: 2.340 local terms energy: -111.241763 where: bonds (distance) C4'-P energy: -22.952 bonds (distance) P-C4' energy: -19.629 flat angles C4'-P-C4' energy: -23.521 flat angles P-C4'-P energy: -21.186 tors. eta vs tors. theta energy: -23.953 Dist. restrs. and SS energy: 8.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -569.957505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.957505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.110698 (E_RNA) where: Base-Base interactions energy: -410.884 where: short stacking energy: -159.055 Base-Backbone interact. energy: -0.002 local terms energy: -159.250972 where: bonds (distance) C4'-P energy: -24.778 bonds (distance) P-C4' energy: -26.255 flat angles C4'-P-C4' energy: -32.263 flat angles P-C4'-P energy: -25.568 tors. eta vs tors. theta energy: -50.388 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.026 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -565.299060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.299060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.838122 (E_RNA) where: Base-Base interactions energy: -405.401 where: short stacking energy: -158.432 Base-Backbone interact. energy: -0.003 local terms energy: -160.434122 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -30.129 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -21.355 tors. eta vs tors. theta energy: -50.503 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: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -558.404487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.404487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.724002 (E_RNA) where: Base-Base interactions energy: -397.047 where: short stacking energy: -153.258 Base-Backbone interact. energy: -0.001 local terms energy: -161.675868 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -27.654 flat angles C4'-P-C4' energy: -34.889 flat angles P-C4'-P energy: -25.701 tors. eta vs tors. theta energy: -48.852 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -552.078640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.078640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.380483 (E_RNA) where: Base-Base interactions energy: -415.722 where: short stacking energy: -166.067 Base-Backbone interact. energy: -0.002 local terms energy: -136.656590 where: bonds (distance) C4'-P energy: -20.360 bonds (distance) P-C4' energy: -18.176 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -21.401 tors. eta vs tors. theta energy: -49.964 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -543.242163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.242163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.461545 (E_RNA) where: Base-Base interactions energy: -392.756 where: short stacking energy: -145.560 Base-Backbone interact. energy: -0.001 local terms energy: -150.704168 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -26.460 flat angles C4'-P-C4' energy: -27.445 flat angles P-C4'-P energy: -23.778 tors. eta vs tors. theta energy: -47.473 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -534.086563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.086563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.891344 (E_RNA) where: Base-Base interactions energy: -380.679 where: short stacking energy: -143.686 Base-Backbone interact. energy: -0.006 local terms energy: -154.205814 where: bonds (distance) C4'-P energy: -25.138 bonds (distance) P-C4' energy: -28.547 flat angles C4'-P-C4' energy: -25.259 flat angles P-C4'-P energy: -25.557 tors. eta vs tors. theta energy: -49.705 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -465.147662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.147662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.858773 (E_RNA) where: Base-Base interactions energy: -340.096 where: short stacking energy: -122.298 Base-Backbone interact. energy: -0.134 local terms energy: -126.629564 where: bonds (distance) C4'-P energy: -13.284 bonds (distance) P-C4' energy: -27.020 flat angles C4'-P-C4' energy: -25.612 flat angles P-C4'-P energy: -23.289 tors. eta vs tors. theta energy: -37.425 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: 8, replica: 4 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -527.309809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.309809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.558605 (E_RNA) where: Base-Base interactions energy: -379.950 where: short stacking energy: -150.124 Base-Backbone interact. energy: -0.009 local terms energy: -147.599582 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -24.535 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -465.382370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.382370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.636297 (E_RNA) where: Base-Base interactions energy: -340.896 where: short stacking energy: -122.543 Base-Backbone interact. energy: -0.395 local terms energy: -129.345321 where: bonds (distance) C4'-P energy: -23.035 bonds (distance) P-C4' energy: -22.395 flat angles C4'-P-C4' energy: -32.402 flat angles P-C4'-P energy: -16.425 tors. eta vs tors. theta energy: -35.087 Dist. restrs. and SS energy: 5.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -387.393544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.393544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.876295 (E_RNA) where: Base-Base interactions energy: -283.834 where: short stacking energy: -103.912 Base-Backbone interact. energy: -0.270 local terms energy: -108.772935 where: bonds (distance) C4'-P energy: -20.822 bonds (distance) P-C4' energy: -23.766 flat angles C4'-P-C4' energy: -23.459 flat angles P-C4'-P energy: -13.987 tors. eta vs tors. theta energy: -26.738 Dist. restrs. and SS energy: 5.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -569.431210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.431210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.874645 (E_RNA) where: Base-Base interactions energy: -402.648 where: short stacking energy: -155.679 Base-Backbone interact. energy: -0.243 local terms energy: -166.983566 where: bonds (distance) C4'-P energy: -28.511 bonds (distance) P-C4' energy: -33.799 flat angles C4'-P-C4' energy: -31.318 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -557.045771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.045771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.714915 (E_RNA) where: Base-Base interactions energy: -408.684 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.314 local terms energy: -148.730955 where: bonds (distance) C4'-P energy: -22.625 bonds (distance) P-C4' energy: -28.484 flat angles C4'-P-C4' energy: -27.157 flat angles P-C4'-P energy: -22.176 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -561.224480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.224480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.562201 (E_RNA) where: Base-Base interactions energy: -399.105 where: short stacking energy: -155.520 Base-Backbone interact. energy: -0.002 local terms energy: -162.455958 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -31.381 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -47.279 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: 6 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -552.365000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.365000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.649336 (E_RNA) where: Base-Base interactions energy: -400.596 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.007 local terms energy: -152.046666 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.018 tors. eta vs tors. theta energy: -48.251 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: 5 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -538.084548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.084548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.417757 (E_RNA) where: Base-Base interactions energy: -393.919 where: short stacking energy: -150.970 Base-Backbone interact. energy: -0.002 local terms energy: -144.853318 where: bonds (distance) C4'-P energy: -21.620 bonds (distance) P-C4' energy: -25.974 flat angles C4'-P-C4' energy: -25.934 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -50.093 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -526.430554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.430554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.269421 (E_RNA) where: Base-Base interactions energy: -381.607 where: short stacking energy: -144.661 Base-Backbone interact. energy: -0.042 local terms energy: -145.620366 where: bonds (distance) C4'-P energy: -25.096 bonds (distance) P-C4' energy: -23.006 flat angles C4'-P-C4' energy: -30.303 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: -49.055 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: 7, replica: 4 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -526.051191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.051191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.855845 (E_RNA) where: Base-Base interactions energy: -382.702 where: short stacking energy: -146.156 Base-Backbone interact. energy: -0.002 local terms energy: -145.152568 where: bonds (distance) C4'-P energy: -24.429 bonds (distance) P-C4' energy: -29.659 flat angles C4'-P-C4' energy: -25.121 flat angles P-C4'-P energy: -14.570 tors. eta vs tors. theta energy: -51.373 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -463.053465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.053465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.419257 (E_RNA) where: Base-Base interactions energy: -341.698 where: short stacking energy: -134.351 Base-Backbone interact. energy: -0.846 local terms energy: -122.875019 where: bonds (distance) C4'-P energy: -21.425 bonds (distance) P-C4' energy: -19.259 flat angles C4'-P-C4' energy: -26.137 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -37.487 Dist. restrs. and SS energy: 2.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -460.002611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.002611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.083949 (E_RNA) where: Base-Base interactions energy: -337.905 where: short stacking energy: -115.581 Base-Backbone interact. energy: 2.604 local terms energy: -127.783805 where: bonds (distance) C4'-P energy: -16.170 bonds (distance) P-C4' energy: -32.519 flat angles C4'-P-C4' energy: -24.349 flat angles P-C4'-P energy: -16.742 tors. eta vs tors. theta energy: -38.004 Dist. restrs. and SS energy: 3.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -391.833167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.833167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.977578 (E_RNA) where: Base-Base interactions energy: -277.209 where: short stacking energy: -102.652 Base-Backbone interact. energy: 0.624 local terms energy: -122.392828 where: bonds (distance) C4'-P energy: -20.184 bonds (distance) P-C4' energy: -22.463 flat angles C4'-P-C4' energy: -27.983 flat angles P-C4'-P energy: -19.357 tors. eta vs tors. theta energy: -32.405 Dist. restrs. and SS energy: 7.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -570.038934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.038934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.306323 (E_RNA) where: Base-Base interactions energy: -414.385 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.001 local terms energy: -155.920882 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -19.257 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -23.892 tors. eta vs tors. theta energy: -50.512 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: 3 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -561.226630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.226630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.437762 (E_RNA) where: Base-Base interactions energy: -411.334 where: short stacking energy: -159.866 Base-Backbone interact. energy: -0.001 local terms energy: -150.102930 where: bonds (distance) C4'-P energy: -25.794 bonds (distance) P-C4' energy: -22.008 flat angles C4'-P-C4' energy: -30.413 flat angles P-C4'-P energy: -22.622 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -560.334078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.334078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.511377 (E_RNA) where: Base-Base interactions energy: -405.649 where: short stacking energy: -159.817 Base-Backbone interact. energy: -0.000 local terms energy: -155.174154 where: bonds (distance) C4'-P energy: -26.061 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -30.561 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: -48.897 Dist. restrs. and SS energy: 0.177 (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: 5 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -549.281451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.281451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.042890 (E_RNA) where: Base-Base interactions energy: -390.346 where: short stacking energy: -149.993 Base-Backbone interact. energy: -0.003 local terms energy: -160.360265 where: bonds (distance) C4'-P energy: -30.322 bonds (distance) P-C4' energy: -28.575 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -21.919 tors. eta vs tors. theta energy: -48.823 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.667 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -539.878634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.878634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.003032 (E_RNA) where: Base-Base interactions energy: -397.254 where: short stacking energy: -154.184 Base-Backbone interact. energy: -0.001 local terms energy: -142.748273 where: bonds (distance) C4'-P energy: -21.181 bonds (distance) P-C4' energy: -24.113 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -48.043 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -529.454345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.454345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.847014 (E_RNA) where: Base-Base interactions energy: -385.818 where: short stacking energy: -147.625 Base-Backbone interact. energy: -0.001 local terms energy: -144.027454 where: bonds (distance) C4'-P energy: -25.407 bonds (distance) P-C4' energy: -19.753 flat angles C4'-P-C4' energy: -28.141 flat angles P-C4'-P energy: -22.143 tors. eta vs tors. theta energy: -48.584 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: 7, replica: 8 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -517.523006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.523006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.968115 (E_RNA) where: Base-Base interactions energy: -382.588 where: short stacking energy: -146.871 Base-Backbone interact. energy: -0.067 local terms energy: -135.312665 where: bonds (distance) C4'-P energy: -16.765 bonds (distance) P-C4' energy: -22.093 flat angles C4'-P-C4' energy: -27.840 flat angles P-C4'-P energy: -21.666 tors. eta vs tors. theta energy: -46.948 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: 8, replica: 7 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -470.493270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.493270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.152829 (E_RNA) where: Base-Base interactions energy: -338.479 where: short stacking energy: -116.878 Base-Backbone interact. energy: -0.316 local terms energy: -136.357569 where: bonds (distance) C4'-P energy: -23.832 bonds (distance) P-C4' energy: -26.223 flat angles C4'-P-C4' energy: -27.774 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -39.612 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: 9, replica: 10 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -455.094163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.094163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.892132 (E_RNA) where: Base-Base interactions energy: -322.528 where: short stacking energy: -119.241 Base-Backbone interact. energy: 1.260 local terms energy: -137.750021 where: bonds (distance) C4'-P energy: -24.123 bonds (distance) P-C4' energy: -27.801 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -20.698 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 3.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.126 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -385.688999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.688999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.401139 (E_RNA) where: Base-Base interactions energy: -271.940 where: short stacking energy: -92.176 Base-Backbone interact. energy: 1.153 local terms energy: -120.186484 where: bonds (distance) C4'-P energy: -16.381 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -21.167 flat angles P-C4'-P energy: -21.602 tors. eta vs tors. theta energy: -30.696 Dist. restrs. and SS energy: 4.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.573 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -565.664094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.664094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.814118 (E_RNA) where: Base-Base interactions energy: -407.849 where: short stacking energy: -157.161 Base-Backbone interact. energy: -0.058 local terms energy: -157.906811 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.825 flat angles C4'-P-C4' energy: -32.417 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -49.376 Dist. restrs. and SS energy: 0.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -556.889265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.889265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.270178 (E_RNA) where: Base-Base interactions energy: -403.177 where: short stacking energy: -156.587 Base-Backbone interact. energy: -0.008 local terms energy: -154.085653 where: bonds (distance) C4'-P energy: -27.016 bonds (distance) P-C4' energy: -28.053 flat angles C4'-P-C4' energy: -32.303 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -49.664 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -556.436686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.436686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.728594 (E_RNA) where: Base-Base interactions energy: -398.865 where: short stacking energy: -149.352 Base-Backbone interact. energy: -0.042 local terms energy: -157.908308 where: bonds (distance) C4'-P energy: -25.524 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -28.585 flat angles P-C4'-P energy: -21.525 tors. eta vs tors. theta energy: -50.500 Dist. restrs. and SS energy: 0.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.087 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -548.330806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.330806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.765977 (E_RNA) where: Base-Base interactions energy: -401.687 where: short stacking energy: -156.500 Base-Backbone interact. energy: -0.002 local terms energy: -147.077704 where: bonds (distance) C4'-P energy: -25.568 bonds (distance) P-C4' energy: -26.484 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -16.013 tors. eta vs tors. theta energy: -49.386 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -540.860317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.860317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.144026 (E_RNA) where: Base-Base interactions energy: -379.878 where: short stacking energy: -147.462 Base-Backbone interact. energy: -0.003 local terms energy: -161.263072 where: bonds (distance) C4'-P energy: -24.803 bonds (distance) P-C4' energy: -31.959 flat angles C4'-P-C4' energy: -29.888 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -50.753 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: 320 Temperature: 1.150000 Total energy: -536.423956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.423956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.162396 (E_RNA) where: Base-Base interactions energy: -402.790 where: short stacking energy: -153.981 Base-Backbone interact. energy: -0.001 local terms energy: -134.371532 where: bonds (distance) C4'-P energy: -15.531 bonds (distance) P-C4' energy: -24.138 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -20.641 tors. eta vs tors. theta energy: -45.638 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: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -525.944074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.944074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.372685 (E_RNA) where: Base-Base interactions energy: -368.842 where: short stacking energy: -143.251 Base-Backbone interact. energy: -0.020 local terms energy: -157.511282 where: bonds (distance) C4'-P energy: -29.244 bonds (distance) P-C4' energy: -29.330 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -21.262 tors. eta vs tors. theta energy: -50.172 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -458.529273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.529273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.325609 (E_RNA) where: Base-Base interactions energy: -335.654 where: short stacking energy: -121.119 Base-Backbone interact. energy: -0.283 local terms energy: -123.388733 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -18.015 flat angles C4'-P-C4' energy: -27.708 flat angles P-C4'-P energy: -20.423 tors. eta vs tors. theta energy: -39.493 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -401.910606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.910606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.631672 (E_RNA) where: Base-Base interactions energy: -290.582 where: short stacking energy: -94.301 Base-Backbone interact. energy: 0.245 local terms energy: -117.294434 where: bonds (distance) C4'-P energy: -20.804 bonds (distance) P-C4' energy: -20.178 flat angles C4'-P-C4' energy: -25.737 flat angles P-C4'-P energy: -18.137 tors. eta vs tors. theta energy: -32.438 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: 10, replica: 10 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -436.406039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.406039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.000772 (E_RNA) where: Base-Base interactions energy: -324.959 where: short stacking energy: -105.859 Base-Backbone interact. energy: -0.013 local terms energy: -116.028473 where: bonds (distance) C4'-P energy: -21.353 bonds (distance) P-C4' energy: -16.953 flat angles C4'-P-C4' energy: -27.012 flat angles P-C4'-P energy: -15.579 tors. eta vs tors. theta energy: -35.131 Dist. restrs. and SS energy: 4.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -572.563770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.563770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.798679 (E_RNA) where: Base-Base interactions energy: -405.280 where: short stacking energy: -153.187 Base-Backbone interact. energy: -0.291 local terms energy: -167.228295 where: bonds (distance) C4'-P energy: -26.450 bonds (distance) P-C4' energy: -30.458 flat angles C4'-P-C4' energy: -33.089 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -50.416 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -565.775669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.775669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.027232 (E_RNA) where: Base-Base interactions energy: -407.195 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.123 local terms energy: -158.709699 where: bonds (distance) C4'-P energy: -30.516 bonds (distance) P-C4' energy: -24.324 flat angles C4'-P-C4' energy: -30.701 flat angles P-C4'-P energy: -21.628 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -551.606505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.606505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.871016 (E_RNA) where: Base-Base interactions energy: -398.860 where: short stacking energy: -156.192 Base-Backbone interact. energy: -0.000 local terms energy: -153.010636 where: bonds (distance) C4'-P energy: -25.789 bonds (distance) P-C4' energy: -30.071 flat angles C4'-P-C4' energy: -26.283 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -47.123 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: 321 Temperature: 1.050000 Total energy: -547.251418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.251418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.402317 (E_RNA) where: Base-Base interactions energy: -390.051 where: short stacking energy: -148.704 Base-Backbone interact. energy: -0.004 local terms energy: -157.347598 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -26.358 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -547.678030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.678030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.190922 (E_RNA) where: Base-Base interactions energy: -391.417 where: short stacking energy: -151.485 Base-Backbone interact. energy: -0.394 local terms energy: -156.379806 where: bonds (distance) C4'-P energy: -27.451 bonds (distance) P-C4' energy: -26.638 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -24.709 tors. eta vs tors. theta energy: -47.455 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: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -534.090387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.090387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.332431 (E_RNA) where: Base-Base interactions energy: -386.197 where: short stacking energy: -147.930 Base-Backbone interact. energy: -0.009 local terms energy: -149.126491 where: bonds (distance) C4'-P energy: -23.606 bonds (distance) P-C4' energy: -25.869 flat angles C4'-P-C4' energy: -29.802 flat angles P-C4'-P energy: -22.545 tors. eta vs tors. theta energy: -47.303 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: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -531.506387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.506387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.131843 (E_RNA) where: Base-Base interactions energy: -376.405 where: short stacking energy: -145.137 Base-Backbone interact. energy: -0.001 local terms energy: -155.725991 where: bonds (distance) C4'-P energy: -18.694 bonds (distance) P-C4' energy: -32.658 flat angles C4'-P-C4' energy: -31.422 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -49.653 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: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -394.607318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.607318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.200082 (E_RNA) where: Base-Base interactions energy: -296.071 where: short stacking energy: -103.648 Base-Backbone interact. energy: 4.806 local terms energy: -111.935248 where: bonds (distance) C4'-P energy: -19.453 bonds (distance) P-C4' energy: -23.989 flat angles C4'-P-C4' energy: -23.399 flat angles P-C4'-P energy: -15.789 tors. eta vs tors. theta energy: -29.305 Dist. restrs. and SS energy: 8.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -462.540737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.540737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.521297 (E_RNA) where: Base-Base interactions energy: -332.361 where: short stacking energy: -123.317 Base-Backbone interact. energy: 3.634 local terms energy: -135.794173 where: bonds (distance) C4'-P energy: -30.259 bonds (distance) P-C4' energy: -21.902 flat angles C4'-P-C4' energy: -27.821 flat angles P-C4'-P energy: -18.637 tors. eta vs tors. theta energy: -37.175 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: 10 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -459.774582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.774582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.437693 (E_RNA) where: Base-Base interactions energy: -337.987 where: short stacking energy: -121.088 Base-Backbone interact. energy: -0.924 local terms energy: -124.527492 where: bonds (distance) C4'-P energy: -22.674 bonds (distance) P-C4' energy: -23.523 flat angles C4'-P-C4' energy: -25.165 flat angles P-C4'-P energy: -13.739 tors. eta vs tors. theta energy: -39.427 Dist. restrs. and SS energy: 3.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -582.193434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.193434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.396385 (E_RNA) where: Base-Base interactions energy: -410.645 where: short stacking energy: -161.553 Base-Backbone interact. energy: -0.002 local terms energy: -171.748969 where: bonds (distance) C4'-P energy: -30.181 bonds (distance) P-C4' energy: -30.009 flat angles C4'-P-C4' energy: -32.193 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -51.491 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -568.223119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.223119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.708090 (E_RNA) where: Base-Base interactions energy: -412.118 where: short stacking energy: -159.490 Base-Backbone interact. energy: -0.003 local terms energy: -156.587172 where: bonds (distance) C4'-P energy: -28.300 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -32.810 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -552.488916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.488916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.793810 (E_RNA) where: Base-Base interactions energy: -395.551 where: short stacking energy: -147.699 Base-Backbone interact. energy: -0.003 local terms energy: -157.239639 where: bonds (distance) C4'-P energy: -32.586 bonds (distance) P-C4' energy: -27.132 flat angles C4'-P-C4' energy: -29.975 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: -47.399 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -537.710598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.710598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.083227 (E_RNA) where: Base-Base interactions energy: -393.511 where: short stacking energy: -150.765 Base-Backbone interact. energy: -0.240 local terms energy: -144.332502 where: bonds (distance) C4'-P energy: -19.296 bonds (distance) P-C4' energy: -29.159 flat angles C4'-P-C4' energy: -26.574 flat angles P-C4'-P energy: -20.931 tors. eta vs tors. theta energy: -48.373 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -540.787799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.787799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.047678 (E_RNA) where: Base-Base interactions energy: -392.652 where: short stacking energy: -150.142 Base-Backbone interact. energy: 1.653 local terms energy: -150.048948 where: bonds (distance) C4'-P energy: -24.461 bonds (distance) P-C4' energy: -20.361 flat angles C4'-P-C4' energy: -33.454 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -529.659975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.659975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.924505 (E_RNA) where: Base-Base interactions energy: -388.400 where: short stacking energy: -155.159 Base-Backbone interact. energy: -0.023 local terms energy: -141.501647 where: bonds (distance) C4'-P energy: -25.441 bonds (distance) P-C4' energy: -27.765 flat angles C4'-P-C4' energy: -21.835 flat angles P-C4'-P energy: -18.947 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -521.371017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.371017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.139675 (E_RNA) where: Base-Base interactions energy: -382.940 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.000 local terms energy: -139.199492 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -14.297 flat angles C4'-P-C4' energy: -32.907 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -46.342 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -427.843692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.843692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.723225 (E_RNA) where: Base-Base interactions energy: -310.390 where: short stacking energy: -103.174 Base-Backbone interact. energy: 1.205 local terms energy: -122.538904 where: bonds (distance) C4'-P energy: -25.858 bonds (distance) P-C4' energy: -17.610 flat angles C4'-P-C4' energy: -27.426 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -30.611 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -454.528075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.528075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.292354 (E_RNA) where: Base-Base interactions energy: -329.423 where: short stacking energy: -122.181 Base-Backbone interact. energy: -0.284 local terms energy: -127.585466 where: bonds (distance) C4'-P energy: -19.935 bonds (distance) P-C4' energy: -23.633 flat angles C4'-P-C4' energy: -23.334 flat angles P-C4'-P energy: -21.404 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 2.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -425.355616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.355616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.893593 (E_RNA) where: Base-Base interactions energy: -318.410 where: short stacking energy: -114.809 Base-Backbone interact. energy: 0.576 local terms energy: -110.060036 where: bonds (distance) C4'-P energy: -16.821 bonds (distance) P-C4' energy: -17.374 flat angles C4'-P-C4' energy: -19.981 flat angles P-C4'-P energy: -22.141 tors. eta vs tors. theta energy: -33.743 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -569.670922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.670922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.888023 (E_RNA) where: Base-Base interactions energy: -410.807 where: short stacking energy: -154.343 Base-Backbone interact. energy: -0.001 local terms energy: -159.079984 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -31.277 flat angles C4'-P-C4' energy: -28.047 flat angles P-C4'-P energy: -26.406 tors. eta vs tors. theta energy: -49.438 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: 5 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -566.094931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.094931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.420199 (E_RNA) where: Base-Base interactions energy: -399.975 where: short stacking energy: -155.422 Base-Backbone interact. energy: -0.160 local terms energy: -167.338001 where: bonds (distance) C4'-P energy: -30.039 bonds (distance) P-C4' energy: -26.008 flat angles C4'-P-C4' energy: -32.465 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -53.747 Dist. restrs. and SS energy: 0.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.053 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -560.948037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.948037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.452049 (E_RNA) where: Base-Base interactions energy: -402.282 where: short stacking energy: -152.735 Base-Backbone interact. energy: -0.011 local terms energy: -159.159087 where: bonds (distance) C4'-P energy: -29.330 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -23.527 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -547.702890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.702890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.950433 (E_RNA) where: Base-Base interactions energy: -394.024 where: short stacking energy: -150.686 Base-Backbone interact. energy: -0.293 local terms energy: -153.632883 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -23.638 flat angles C4'-P-C4' energy: -30.708 flat angles P-C4'-P energy: -26.211 tors. eta vs tors. theta energy: -47.623 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: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -551.195747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.195747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.550288 (E_RNA) where: Base-Base interactions energy: -391.922 where: short stacking energy: -155.133 Base-Backbone interact. energy: -0.001 local terms energy: -159.626863 where: bonds (distance) C4'-P energy: -21.628 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -27.099 tors. eta vs tors. theta energy: -50.789 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: 8 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -529.779371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.779371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.092829 (E_RNA) where: Base-Base interactions energy: -377.305 where: short stacking energy: -145.185 Base-Backbone interact. energy: -0.002 local terms energy: -152.785122 where: bonds (distance) C4'-P energy: -20.959 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -25.571 tors. eta vs tors. theta energy: -49.486 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: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -544.268941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.268941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.843851 (E_RNA) where: Base-Base interactions energy: -387.388 where: short stacking energy: -144.663 Base-Backbone interact. energy: -0.001 local terms energy: -157.455326 where: bonds (distance) C4'-P energy: -27.209 bonds (distance) P-C4' energy: -26.909 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -24.029 tors. eta vs tors. theta energy: -48.191 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: 10 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -472.101042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.101042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.488587 (E_RNA) where: Base-Base interactions energy: -342.143 where: short stacking energy: -121.532 Base-Backbone interact. energy: -1.168 local terms energy: -130.177246 where: bonds (distance) C4'-P energy: -20.480 bonds (distance) P-C4' energy: -22.203 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -37.185 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -403.103295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.103295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.764526 (E_RNA) where: Base-Base interactions energy: -295.387 where: short stacking energy: -109.940 Base-Backbone interact. energy: -0.356 local terms energy: -111.021172 where: bonds (distance) C4'-P energy: -26.342 bonds (distance) P-C4' energy: -23.569 flat angles C4'-P-C4' energy: -18.100 flat angles P-C4'-P energy: -17.867 tors. eta vs tors. theta energy: -25.144 Dist. restrs. and SS energy: 3.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -424.961541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.961541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.452032 (E_RNA) where: Base-Base interactions energy: -311.294 where: short stacking energy: -114.527 Base-Backbone interact. energy: 0.628 local terms energy: -116.786204 where: bonds (distance) C4'-P energy: -15.400 bonds (distance) P-C4' energy: -18.600 flat angles C4'-P-C4' energy: -27.537 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -34.081 Dist. restrs. and SS energy: 2.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -567.851348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.851348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.146548 (E_RNA) where: Base-Base interactions energy: -401.464 where: short stacking energy: -156.730 Base-Backbone interact. energy: -0.020 local terms energy: -166.662274 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -29.962 flat angles C4'-P-C4' energy: -33.249 flat angles P-C4'-P energy: -24.779 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -559.468849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.468849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.788287 (E_RNA) where: Base-Base interactions energy: -404.362 where: short stacking energy: -159.903 Base-Backbone interact. energy: -0.000 local terms energy: -155.426218 where: bonds (distance) C4'-P energy: -24.996 bonds (distance) P-C4' energy: -23.748 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.561 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -557.876410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.876410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.465223 (E_RNA) where: Base-Base interactions energy: -389.844 where: short stacking energy: -155.942 Base-Backbone interact. energy: -0.032 local terms energy: -168.589160 where: bonds (distance) C4'-P energy: -27.022 bonds (distance) P-C4' energy: -31.418 flat angles C4'-P-C4' energy: -32.411 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -52.232 Dist. restrs. and SS energy: 0.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -542.488378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.488378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.625498 (E_RNA) where: Base-Base interactions energy: -395.611 where: short stacking energy: -150.878 Base-Backbone interact. energy: -0.006 local terms energy: -147.008137 where: bonds (distance) C4'-P energy: -19.207 bonds (distance) P-C4' energy: -29.272 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -46.758 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: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -550.757163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.757163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.905285 (E_RNA) where: Base-Base interactions energy: -398.827 where: short stacking energy: -151.103 Base-Backbone interact. energy: -0.001 local terms energy: -152.077063 where: bonds (distance) C4'-P energy: -26.896 bonds (distance) P-C4' energy: -25.624 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -20.458 tors. eta vs tors. theta energy: -48.802 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: 8 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -537.516759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.516759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.394343 (E_RNA) where: Base-Base interactions energy: -395.243 where: short stacking energy: -150.436 Base-Backbone interact. energy: -0.002 local terms energy: -143.986264 where: bonds (distance) C4'-P energy: -18.011 bonds (distance) P-C4' energy: -24.633 flat angles C4'-P-C4' energy: -28.483 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.837 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -532.686163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.686163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.218983 (E_RNA) where: Base-Base interactions energy: -394.842 where: short stacking energy: -156.622 Base-Backbone interact. energy: -0.002 local terms energy: -138.375547 where: bonds (distance) C4'-P energy: -20.890 bonds (distance) P-C4' energy: -26.107 flat angles C4'-P-C4' energy: -22.460 flat angles P-C4'-P energy: -19.309 tors. eta vs tors. theta energy: -49.610 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: 324 Temperature: 1.250000 Total energy: -480.931676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.931676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.642241 (E_RNA) where: Base-Base interactions energy: -349.126 where: short stacking energy: -126.027 Base-Backbone interact. energy: -0.725 local terms energy: -133.791026 where: bonds (distance) C4'-P energy: -18.226 bonds (distance) P-C4' energy: -23.669 flat angles C4'-P-C4' energy: -32.002 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -38.970 Dist. restrs. and SS energy: 2.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -466.581769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.581769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.135758 (E_RNA) where: Base-Base interactions energy: -346.896 where: short stacking energy: -122.726 Base-Backbone interact. energy: -0.045 local terms energy: -121.194976 where: bonds (distance) C4'-P energy: -20.408 bonds (distance) P-C4' energy: -22.157 flat angles C4'-P-C4' energy: -26.323 flat angles P-C4'-P energy: -14.270 tors. eta vs tors. theta energy: -38.036 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -409.914358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.914358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.022184 (E_RNA) where: Base-Base interactions energy: -304.718 where: short stacking energy: -106.814 Base-Backbone interact. energy: 2.555 local terms energy: -110.859341 where: bonds (distance) C4'-P energy: -19.690 bonds (distance) P-C4' energy: -19.212 flat angles C4'-P-C4' energy: -26.010 flat angles P-C4'-P energy: -17.232 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 3.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -558.557129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.557129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.043594 (E_RNA) where: Base-Base interactions energy: -409.871 where: short stacking energy: -161.580 Base-Backbone interact. energy: 0.003 local terms energy: -150.232878 where: bonds (distance) C4'-P energy: -26.202 bonds (distance) P-C4' energy: -18.969 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -49.061 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.057 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -566.554942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.554942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.980766 (E_RNA) where: Base-Base interactions energy: -406.523 where: short stacking energy: -155.958 Base-Backbone interact. energy: -0.003 local terms energy: -160.455419 where: bonds (distance) C4'-P energy: -31.600 bonds (distance) P-C4' energy: -28.986 flat angles C4'-P-C4' energy: -30.067 flat angles P-C4'-P energy: -22.212 tors. eta vs tors. theta energy: -47.591 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: 3 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -556.534894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.534894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.066434 (E_RNA) where: Base-Base interactions energy: -400.674 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.006 local terms energy: -156.386996 where: bonds (distance) C4'-P energy: -29.297 bonds (distance) P-C4' energy: -29.852 flat angles C4'-P-C4' energy: -27.159 flat angles P-C4'-P energy: -20.100 tors. eta vs tors. theta energy: -49.979 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: 6 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -548.514535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.514535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.942490 (E_RNA) where: Base-Base interactions energy: -396.097 where: short stacking energy: -148.421 Base-Backbone interact. energy: -0.241 local terms energy: -152.604472 where: bonds (distance) C4'-P energy: -24.848 bonds (distance) P-C4' energy: -22.337 flat angles C4'-P-C4' energy: -34.665 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -48.286 Dist. restrs. and SS energy: 0.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -539.078593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.078593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.647991 (E_RNA) where: Base-Base interactions energy: -382.456 where: short stacking energy: -144.143 Base-Backbone interact. energy: -0.018 local terms energy: -157.173533 where: bonds (distance) C4'-P energy: -27.929 bonds (distance) P-C4' energy: -24.974 flat angles C4'-P-C4' energy: -31.405 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -48.642 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -534.546578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.546578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.944860 (E_RNA) where: Base-Base interactions energy: -376.067 where: short stacking energy: -137.856 Base-Backbone interact. energy: -0.002 local terms energy: -159.233251 where: bonds (distance) C4'-P energy: -24.822 bonds (distance) P-C4' energy: -29.903 flat angles C4'-P-C4' energy: -30.563 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -49.369 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.357 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -530.694220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.694220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.225167 (E_RNA) where: Base-Base interactions energy: -390.251 where: short stacking energy: -148.681 Base-Backbone interact. energy: -0.001 local terms energy: -140.973705 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -23.120 flat angles C4'-P-C4' energy: -29.898 flat angles P-C4'-P energy: -19.808 tors. eta vs tors. theta energy: -45.093 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: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -461.969053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.969053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.431341 (E_RNA) where: Base-Base interactions energy: -336.357 where: short stacking energy: -116.717 Base-Backbone interact. energy: 0.876 local terms energy: -134.950238 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -26.998 flat angles C4'-P-C4' energy: -24.222 flat angles P-C4'-P energy: -21.979 tors. eta vs tors. theta energy: -36.845 Dist. restrs. and SS energy: 8.462 (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: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -459.925887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.925887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.325054 (E_RNA) where: Base-Base interactions energy: -343.667 where: short stacking energy: -126.757 Base-Backbone interact. energy: -0.165 local terms energy: -118.055454 where: bonds (distance) C4'-P energy: -20.339 bonds (distance) P-C4' energy: -15.910 flat angles C4'-P-C4' energy: -27.779 flat angles P-C4'-P energy: -17.523 tors. eta vs tors. theta energy: -36.505 Dist. restrs. and SS energy: 1.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.563 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -417.301798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.301798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.927277 (E_RNA) where: Base-Base interactions energy: -321.776 where: short stacking energy: -114.240 Base-Backbone interact. energy: -0.737 local terms energy: -100.413620 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -11.411 flat angles C4'-P-C4' energy: -24.529 flat angles P-C4'-P energy: -8.736 tors. eta vs tors. theta energy: -27.992 Dist. restrs. and SS energy: 5.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -567.227126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.227126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.525697 (E_RNA) where: Base-Base interactions energy: -393.687 where: short stacking energy: -153.754 Base-Backbone interact. energy: -0.109 local terms energy: -173.730117 where: bonds (distance) C4'-P energy: -31.459 bonds (distance) P-C4' energy: -34.336 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -22.042 tors. eta vs tors. theta energy: -51.178 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: 5 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -553.385924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.385924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.530809 (E_RNA) where: Base-Base interactions energy: -402.794 where: short stacking energy: -152.945 Base-Backbone interact. energy: -0.009 local terms energy: -150.727569 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -27.491 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -16.715 tors. eta vs tors. theta energy: -49.992 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: 6 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -550.597660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.597660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.803877 (E_RNA) where: Base-Base interactions energy: -403.830 where: short stacking energy: -153.596 Base-Backbone interact. energy: -0.127 local terms energy: -146.847005 where: bonds (distance) C4'-P energy: -23.055 bonds (distance) P-C4' energy: -25.009 flat angles C4'-P-C4' energy: -28.665 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -48.488 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -553.415632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.415632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.627518 (E_RNA) where: Base-Base interactions energy: -398.347 where: short stacking energy: -144.975 Base-Backbone interact. energy: -0.577 local terms energy: -154.702864 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -27.703 flat angles C4'-P-C4' energy: -30.211 flat angles P-C4'-P energy: -23.948 tors. eta vs tors. theta energy: -47.770 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: 326 Temperature: 1.100000 Total energy: -543.424106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.424106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.640327 (E_RNA) where: Base-Base interactions energy: -387.684 where: short stacking energy: -149.045 Base-Backbone interact. energy: -0.000 local terms energy: -155.996912 where: bonds (distance) C4'-P energy: -25.228 bonds (distance) P-C4' energy: -23.442 flat angles C4'-P-C4' energy: -31.850 flat angles P-C4'-P energy: -26.403 tors. eta vs tors. theta energy: -49.074 Dist. restrs. and SS energy: 0.216 (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: 326 Temperature: 1.150000 Total energy: -515.968275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.968275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.851244 (E_RNA) where: Base-Base interactions energy: -372.247 where: short stacking energy: -150.056 Base-Backbone interact. energy: -0.079 local terms energy: -144.524638 where: bonds (distance) C4'-P energy: -24.308 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -27.572 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -47.969 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: 4 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -520.002409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.002409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.385937 (E_RNA) where: Base-Base interactions energy: -383.403 where: short stacking energy: -147.943 Base-Backbone interact. energy: -0.008 local terms energy: -136.975770 where: bonds (distance) C4'-P energy: -22.331 bonds (distance) P-C4' energy: -20.849 flat angles C4'-P-C4' energy: -24.164 flat angles P-C4'-P energy: -19.296 tors. eta vs tors. theta energy: -50.336 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -488.365481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.365481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.553614 (E_RNA) where: Base-Base interactions energy: -360.382 where: short stacking energy: -128.955 Base-Backbone interact. energy: -0.631 local terms energy: -128.539961 where: bonds (distance) C4'-P energy: -17.598 bonds (distance) P-C4' energy: -25.567 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -17.049 tors. eta vs tors. theta energy: -39.471 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: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -454.070312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.070312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.764738 (E_RNA) where: Base-Base interactions energy: -335.960 where: short stacking energy: -125.282 Base-Backbone interact. energy: -0.390 local terms energy: -120.413982 where: bonds (distance) C4'-P energy: -23.072 bonds (distance) P-C4' energy: -16.767 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -16.218 tors. eta vs tors. theta energy: -35.311 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -367.589092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.589092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.531745 (E_RNA) where: Base-Base interactions energy: -277.941 where: short stacking energy: -93.090 Base-Backbone interact. energy: 4.376 local terms energy: -99.987010 where: bonds (distance) C4'-P energy: -24.761 bonds (distance) P-C4' energy: -12.975 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -10.694 tors. eta vs tors. theta energy: -26.063 Dist. restrs. and SS energy: 5.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.021 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -563.116801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.116801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.489432 (E_RNA) where: Base-Base interactions energy: -405.299 where: short stacking energy: -160.244 Base-Backbone interact. energy: -0.239 local terms energy: -157.951614 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -28.736 flat angles C4'-P-C4' energy: -30.281 flat angles P-C4'-P energy: -22.918 tors. eta vs tors. theta energy: -51.096 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -556.821813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.821813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.241073 (E_RNA) where: Base-Base interactions energy: -400.533 where: short stacking energy: -156.258 Base-Backbone interact. energy: -0.003 local terms energy: -156.704612 where: bonds (distance) C4'-P energy: -28.210 bonds (distance) P-C4' energy: -25.183 flat angles C4'-P-C4' energy: -29.060 flat angles P-C4'-P energy: -26.092 tors. eta vs tors. theta energy: -48.160 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: 5 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -554.991350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.991350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.256373 (E_RNA) where: Base-Base interactions energy: -392.228 where: short stacking energy: -153.422 Base-Backbone interact. energy: -0.001 local terms energy: -163.027840 where: bonds (distance) C4'-P energy: -23.712 bonds (distance) P-C4' energy: -27.092 flat angles C4'-P-C4' energy: -34.504 flat angles P-C4'-P energy: -26.702 tors. eta vs tors. theta energy: -51.019 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: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -557.062668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.062668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.437241 (E_RNA) where: Base-Base interactions energy: -394.567 where: short stacking energy: -155.029 Base-Backbone interact. energy: -0.001 local terms energy: -162.869845 where: bonds (distance) C4'-P energy: -24.917 bonds (distance) P-C4' energy: -33.945 flat angles C4'-P-C4' energy: -31.621 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -50.215 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -546.470659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.470659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.818246 (E_RNA) where: Base-Base interactions energy: -390.933 where: short stacking energy: -152.342 Base-Backbone interact. energy: -0.002 local terms energy: -155.883060 where: bonds (distance) C4'-P energy: -21.882 bonds (distance) P-C4' energy: -30.379 flat angles C4'-P-C4' energy: -29.427 flat angles P-C4'-P energy: -23.090 tors. eta vs tors. theta energy: -51.105 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -524.023903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.023903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.495608 (E_RNA) where: Base-Base interactions energy: -381.465 where: short stacking energy: -147.825 Base-Backbone interact. energy: -0.002 local terms energy: -143.029435 where: bonds (distance) C4'-P energy: -18.581 bonds (distance) P-C4' energy: -25.112 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -48.801 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -525.064133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.064133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.620793 (E_RNA) where: Base-Base interactions energy: -379.457 where: short stacking energy: -142.860 Base-Backbone interact. energy: -0.010 local terms energy: -146.154479 where: bonds (distance) C4'-P energy: -23.387 bonds (distance) P-C4' energy: -24.351 flat angles C4'-P-C4' energy: -29.841 flat angles P-C4'-P energy: -19.334 tors. eta vs tors. theta energy: -49.242 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: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -472.914604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.914604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.527248 (E_RNA) where: Base-Base interactions energy: -355.665 where: short stacking energy: -131.847 Base-Backbone interact. energy: 1.951 local terms energy: -121.812885 where: bonds (distance) C4'-P energy: -13.004 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -28.625 flat angles P-C4'-P energy: -13.873 tors. eta vs tors. theta energy: -39.339 Dist. restrs. and SS energy: 2.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -478.439172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.439172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.851431 (E_RNA) where: Base-Base interactions energy: -349.857 where: short stacking energy: -123.483 Base-Backbone interact. energy: -0.698 local terms energy: -128.296559 where: bonds (distance) C4'-P energy: -22.737 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -26.063 flat angles P-C4'-P energy: -18.166 tors. eta vs tors. theta energy: -37.205 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -373.463137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.463137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.504280 (E_RNA) where: Base-Base interactions energy: -271.433 where: short stacking energy: -103.427 Base-Backbone interact. energy: 1.129 local terms energy: -114.646372 where: bonds (distance) C4'-P energy: -23.135 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -18.932 flat angles P-C4'-P energy: -13.541 tors. eta vs tors. theta energy: -34.485 Dist. restrs. and SS energy: 10.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.446 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -565.304432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.304432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.401468 (E_RNA) where: Base-Base interactions energy: -410.053 where: short stacking energy: -159.275 Base-Backbone interact. energy: -0.009 local terms energy: -156.339484 where: bonds (distance) C4'-P energy: -29.604 bonds (distance) P-C4' energy: -22.492 flat angles C4'-P-C4' energy: -31.200 flat angles P-C4'-P energy: -23.866 tors. eta vs tors. theta energy: -49.178 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -565.602086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.602086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.013181 (E_RNA) where: Base-Base interactions energy: -407.096 where: short stacking energy: -152.750 Base-Backbone interact. energy: -0.367 local terms energy: -158.874481 where: bonds (distance) C4'-P energy: -30.263 bonds (distance) P-C4' energy: -28.131 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -19.293 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.324 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -557.184740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.184740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.421709 (E_RNA) where: Base-Base interactions energy: -403.366 where: short stacking energy: -158.416 Base-Backbone interact. energy: -0.002 local terms energy: -154.053972 where: bonds (distance) C4'-P energy: -25.285 bonds (distance) P-C4' energy: -22.760 flat angles C4'-P-C4' energy: -33.063 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -51.217 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -547.843823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.843823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.386464 (E_RNA) where: Base-Base interactions energy: -387.200 where: short stacking energy: -146.745 Base-Backbone interact. energy: -0.002 local terms energy: -161.185207 where: bonds (distance) C4'-P energy: -30.355 bonds (distance) P-C4' energy: -23.838 flat angles C4'-P-C4' energy: -33.909 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -49.365 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -549.948936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.948936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.677777 (E_RNA) where: Base-Base interactions energy: -398.751 where: short stacking energy: -158.122 Base-Backbone interact. energy: -0.166 local terms energy: -151.761320 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -21.898 flat angles C4'-P-C4' energy: -30.058 flat angles P-C4'-P energy: -25.203 tors. eta vs tors. theta energy: -48.646 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: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -529.058261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.058261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.519286 (E_RNA) where: Base-Base interactions energy: -387.433 where: short stacking energy: -147.486 Base-Backbone interact. energy: -0.046 local terms energy: -142.040450 where: bonds (distance) C4'-P energy: -27.565 bonds (distance) P-C4' energy: -23.874 flat angles C4'-P-C4' energy: -23.963 flat angles P-C4'-P energy: -20.431 tors. eta vs tors. theta energy: -46.207 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -538.104777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.104777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.662631 (E_RNA) where: Base-Base interactions energy: -383.940 where: short stacking energy: -144.302 Base-Backbone interact. energy: -0.002 local terms energy: -154.719840 where: bonds (distance) C4'-P energy: -22.669 bonds (distance) P-C4' energy: -28.702 flat angles C4'-P-C4' energy: -32.915 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -48.622 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: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -480.873247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.873247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.471686 (E_RNA) where: Base-Base interactions energy: -337.966 where: short stacking energy: -130.758 Base-Backbone interact. energy: 1.301 local terms energy: -146.805971 where: bonds (distance) C4'-P energy: -27.313 bonds (distance) P-C4' energy: -25.991 flat angles C4'-P-C4' energy: -33.267 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -39.295 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: 9, replica: 7 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -471.619040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.619040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.588090 (E_RNA) where: Base-Base interactions energy: -339.289 where: short stacking energy: -125.605 Base-Backbone interact. energy: -0.147 local terms energy: -133.152904 where: bonds (distance) C4'-P energy: -28.864 bonds (distance) P-C4' energy: -22.391 flat angles C4'-P-C4' energy: -22.926 flat angles P-C4'-P energy: -18.018 tors. eta vs tors. theta energy: -40.954 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: 2 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -426.646250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.646250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.868439 (E_RNA) where: Base-Base interactions energy: -305.801 where: short stacking energy: -94.976 Base-Backbone interact. energy: 3.005 local terms energy: -126.072324 where: bonds (distance) C4'-P energy: -25.590 bonds (distance) P-C4' energy: -23.591 flat angles C4'-P-C4' energy: -26.146 flat angles P-C4'-P energy: -19.805 tors. eta vs tors. theta energy: -30.941 Dist. restrs. and SS energy: 2.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -572.097667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.097667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.436875 (E_RNA) where: Base-Base interactions energy: -407.874 where: short stacking energy: -160.469 Base-Backbone interact. energy: -0.041 local terms energy: -164.521519 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -26.924 flat angles C4'-P-C4' energy: -32.955 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -50.846 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -561.126096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.126096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.548949 (E_RNA) where: Base-Base interactions energy: -410.821 where: short stacking energy: -161.928 Base-Backbone interact. energy: -0.240 local terms energy: -150.488179 where: bonds (distance) C4'-P energy: -23.153 bonds (distance) P-C4' energy: -22.139 flat angles C4'-P-C4' energy: -30.259 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -52.432 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -556.004866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.004866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.662300 (E_RNA) where: Base-Base interactions energy: -403.377 where: short stacking energy: -159.048 Base-Backbone interact. energy: -0.000 local terms energy: -153.285011 where: bonds (distance) C4'-P energy: -25.116 bonds (distance) P-C4' energy: -27.897 flat angles C4'-P-C4' energy: -31.609 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -554.684458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.684458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.276990 (E_RNA) where: Base-Base interactions energy: -398.732 where: short stacking energy: -151.620 Base-Backbone interact. energy: 0.552 local terms energy: -157.096167 where: bonds (distance) C4'-P energy: -25.956 bonds (distance) P-C4' energy: -27.476 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -24.142 tors. eta vs tors. theta energy: -51.185 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -538.521692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.521692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.994042 (E_RNA) where: Base-Base interactions energy: -378.873 where: short stacking energy: -149.197 Base-Backbone interact. energy: -0.005 local terms energy: -160.116374 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -28.882 flat angles C4'-P-C4' energy: -32.436 flat angles P-C4'-P energy: -19.424 tors. eta vs tors. theta energy: -49.794 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -526.802400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.802400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.027061 (E_RNA) where: Base-Base interactions energy: -384.965 where: short stacking energy: -145.060 Base-Backbone interact. energy: -0.001 local terms energy: -142.061240 where: bonds (distance) C4'-P energy: -27.780 bonds (distance) P-C4' energy: -22.454 flat angles C4'-P-C4' energy: -25.290 flat angles P-C4'-P energy: -19.439 tors. eta vs tors. theta energy: -47.098 Dist. restrs. and SS energy: 0.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -527.754855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.754855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.215541 (E_RNA) where: Base-Base interactions energy: -381.864 where: short stacking energy: -146.258 Base-Backbone interact. energy: -0.001 local terms energy: -146.350978 where: bonds (distance) C4'-P energy: -24.193 bonds (distance) P-C4' energy: -24.820 flat angles C4'-P-C4' energy: -28.975 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -48.372 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -465.433384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.433384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.393749 (E_RNA) where: Base-Base interactions energy: -340.580 where: short stacking energy: -127.776 Base-Backbone interact. energy: -0.303 local terms energy: -126.510815 where: bonds (distance) C4'-P energy: -19.809 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -26.566 flat angles P-C4'-P energy: -16.961 tors. eta vs tors. theta energy: -35.357 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: 9, replica: 10 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -457.900922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.900922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.485926 (E_RNA) where: Base-Base interactions energy: -348.036 where: short stacking energy: -119.688 Base-Backbone interact. energy: -0.441 local terms energy: -111.009329 where: bonds (distance) C4'-P energy: -11.425 bonds (distance) P-C4' energy: -14.249 flat angles C4'-P-C4' energy: -29.213 flat angles P-C4'-P energy: -19.429 tors. eta vs tors. theta energy: -36.693 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -437.345425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.345425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.078625 (E_RNA) where: Base-Base interactions energy: -314.255 where: short stacking energy: -113.184 Base-Backbone interact. energy: -0.090 local terms energy: -127.733126 where: bonds (distance) C4'-P energy: -18.654 bonds (distance) P-C4' energy: -25.282 flat angles C4'-P-C4' energy: -27.415 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: -35.440 Dist. restrs. and SS energy: 4.733 (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: 5 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -581.916477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.916477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.072977 (E_RNA) where: Base-Base interactions energy: -416.857 where: short stacking energy: -161.050 Base-Backbone interact. energy: -0.001 local terms energy: -165.215711 where: bonds (distance) C4'-P energy: -29.538 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -30.627 flat angles P-C4'-P energy: -22.480 tors. eta vs tors. theta energy: -50.728 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -573.639287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.639287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.907745 (E_RNA) where: Base-Base interactions energy: -408.923 where: short stacking energy: -157.170 Base-Backbone interact. energy: -0.000 local terms energy: -164.984588 where: bonds (distance) C4'-P energy: -30.702 bonds (distance) P-C4' energy: -28.089 flat angles C4'-P-C4' energy: -30.592 flat angles P-C4'-P energy: -26.429 tors. eta vs tors. theta energy: -49.173 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -550.342866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.342866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.700455 (E_RNA) where: Base-Base interactions energy: -395.983 where: short stacking energy: -155.621 Base-Backbone interact. energy: -0.018 local terms energy: -154.698990 where: bonds (distance) C4'-P energy: -24.562 bonds (distance) P-C4' energy: -26.920 flat angles C4'-P-C4' energy: -31.693 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -46.715 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: 1 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -552.480282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.480282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.636467 (E_RNA) where: Base-Base interactions energy: -397.519 where: short stacking energy: -150.638 Base-Backbone interact. energy: -0.003 local terms energy: -155.115069 where: bonds (distance) C4'-P energy: -26.716 bonds (distance) P-C4' energy: -23.154 flat angles C4'-P-C4' energy: -33.072 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -49.189 Dist. restrs. and SS energy: 0.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -539.031264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.031264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.211665 (E_RNA) where: Base-Base interactions energy: -400.501 where: short stacking energy: -156.674 Base-Backbone interact. energy: -0.009 local terms energy: -138.701398 where: bonds (distance) C4'-P energy: -25.547 bonds (distance) P-C4' energy: -21.977 flat angles C4'-P-C4' energy: -23.572 flat angles P-C4'-P energy: -19.391 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -530.390301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.390301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.557386 (E_RNA) where: Base-Base interactions energy: -393.247 where: short stacking energy: -145.108 Base-Backbone interact. energy: -0.005 local terms energy: -137.305702 where: bonds (distance) C4'-P energy: -23.995 bonds (distance) P-C4' energy: -25.273 flat angles C4'-P-C4' energy: -24.337 flat angles P-C4'-P energy: -17.457 tors. eta vs tors. theta energy: -46.244 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: 7, replica: 4 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -520.812278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.812278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.246748 (E_RNA) where: Base-Base interactions energy: -376.121 where: short stacking energy: -140.743 Base-Backbone interact. energy: -0.715 local terms energy: -144.409926 where: bonds (distance) C4'-P energy: -15.228 bonds (distance) P-C4' energy: -29.996 flat angles C4'-P-C4' energy: -26.871 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -47.247 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -455.341052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.341052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.166062 (E_RNA) where: Base-Base interactions energy: -331.738 where: short stacking energy: -116.603 Base-Backbone interact. energy: 0.248 local terms energy: -130.315550 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -24.136 flat angles C4'-P-C4' energy: -27.138 flat angles P-C4'-P energy: -14.247 tors. eta vs tors. theta energy: -37.558 Dist. restrs. and SS energy: 5.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.640 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -460.508136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.508136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.477162 (E_RNA) where: Base-Base interactions energy: -332.712 where: short stacking energy: -119.843 Base-Backbone interact. energy: -0.785 local terms energy: -130.980372 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -26.474 flat angles C4'-P-C4' energy: -20.339 flat angles P-C4'-P energy: -17.579 tors. eta vs tors. theta energy: -41.173 Dist. restrs. and SS energy: 3.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -420.161153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.161153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.899739 (E_RNA) where: Base-Base interactions energy: -310.239 where: short stacking energy: -106.639 Base-Backbone interact. energy: -0.354 local terms energy: -112.306184 where: bonds (distance) C4'-P energy: -25.720 bonds (distance) P-C4' energy: -15.173 flat angles C4'-P-C4' energy: -22.802 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -35.665 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: 1, replica: 5 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -570.910307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.910307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.092110 (E_RNA) where: Base-Base interactions energy: -407.567 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.001 local terms energy: -163.524165 where: bonds (distance) C4'-P energy: -28.660 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -31.570 flat angles P-C4'-P energy: -23.704 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -567.333026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.333026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013251 (E_RNA) where: Base-Base interactions energy: -398.943 where: short stacking energy: -155.641 Base-Backbone interact. energy: -0.212 local terms energy: -168.858739 where: bonds (distance) C4'-P energy: -33.061 bonds (distance) P-C4' energy: -30.526 flat angles C4'-P-C4' energy: -32.228 flat angles P-C4'-P energy: -22.508 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -555.967178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.967178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.614342 (E_RNA) where: Base-Base interactions energy: -402.778 where: short stacking energy: -156.765 Base-Backbone interact. energy: -0.007 local terms energy: -153.829760 where: bonds (distance) C4'-P energy: -30.557 bonds (distance) P-C4' energy: -21.641 flat angles C4'-P-C4' energy: -29.471 flat angles P-C4'-P energy: -21.524 tors. eta vs tors. theta energy: -50.637 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: 4, replica: 3 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -541.636527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.636527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.915858 (E_RNA) where: Base-Base interactions energy: -398.105 where: short stacking energy: -151.274 Base-Backbone interact. energy: -0.265 local terms energy: -143.546018 where: bonds (distance) C4'-P energy: -17.106 bonds (distance) P-C4' energy: -28.930 flat angles C4'-P-C4' energy: -27.995 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -48.602 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: 1 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -539.375158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.375158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.894093 (E_RNA) where: Base-Base interactions energy: -392.677 where: short stacking energy: -148.308 Base-Backbone interact. energy: -0.001 local terms energy: -147.216565 where: bonds (distance) C4'-P energy: -24.277 bonds (distance) P-C4' energy: -27.152 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -19.320 tors. eta vs tors. theta energy: -47.859 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -534.148764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.148764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.322764 (E_RNA) where: Base-Base interactions energy: -381.124 where: short stacking energy: -145.083 Base-Backbone interact. energy: -0.001 local terms energy: -153.197454 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -23.053 flat angles C4'-P-C4' energy: -29.716 flat angles P-C4'-P energy: -26.312 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -525.290597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.290597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.605844 (E_RNA) where: Base-Base interactions energy: -381.394 where: short stacking energy: -147.595 Base-Backbone interact. energy: -0.005 local terms energy: -145.273956 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -27.353 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -17.494 tors. eta vs tors. theta energy: -46.937 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -474.142504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.142504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.943611 (E_RNA) where: Base-Base interactions energy: -331.128 where: short stacking energy: -118.114 Base-Backbone interact. energy: -0.496 local terms energy: -147.319046 where: bonds (distance) C4'-P energy: -24.156 bonds (distance) P-C4' energy: -29.382 flat angles C4'-P-C4' energy: -30.091 flat angles P-C4'-P energy: -25.323 tors. eta vs tors. theta energy: -38.366 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -450.066130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.066130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.319852 (E_RNA) where: Base-Base interactions energy: -330.477 where: short stacking energy: -115.375 Base-Backbone interact. energy: 2.746 local terms energy: -125.364734 where: bonds (distance) C4'-P energy: -26.653 bonds (distance) P-C4' energy: -22.146 flat angles C4'-P-C4' energy: -21.246 flat angles P-C4'-P energy: -20.594 tors. eta vs tors. theta energy: -34.726 Dist. restrs. and SS energy: 2.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.776 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -407.617810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.617810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.246854 (E_RNA) where: Base-Base interactions energy: -293.299 where: short stacking energy: -107.422 Base-Backbone interact. energy: 0.802 local terms energy: -118.749620 where: bonds (distance) C4'-P energy: -17.906 bonds (distance) P-C4' energy: -25.339 flat angles C4'-P-C4' energy: -20.712 flat angles P-C4'-P energy: -20.746 tors. eta vs tors. theta energy: -34.047 Dist. restrs. and SS energy: 3.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -578.407513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.407513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.782684 (E_RNA) where: Base-Base interactions energy: -409.211 where: short stacking energy: -161.163 Base-Backbone interact. energy: -0.003 local terms energy: -169.569342 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -29.343 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -25.799 tors. eta vs tors. theta energy: -52.139 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: 6 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -568.949602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.949602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.263320 (E_RNA) where: Base-Base interactions energy: -400.865 where: short stacking energy: -155.508 Base-Backbone interact. energy: -0.001 local terms energy: -168.397115 where: bonds (distance) C4'-P energy: -29.861 bonds (distance) P-C4' energy: -27.384 flat angles C4'-P-C4' energy: -32.992 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -50.693 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -541.524919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.524919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.932557 (E_RNA) where: Base-Base interactions energy: -394.362 where: short stacking energy: -159.237 Base-Backbone interact. energy: -0.281 local terms energy: -147.288795 where: bonds (distance) C4'-P energy: -27.171 bonds (distance) P-C4' energy: -23.487 flat angles C4'-P-C4' energy: -30.009 flat angles P-C4'-P energy: -19.284 tors. eta vs tors. theta energy: -47.337 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: 4, replica: 8 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -551.372646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.372646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.736726 (E_RNA) where: Base-Base interactions energy: -407.502 where: short stacking energy: -154.537 Base-Backbone interact. energy: -0.213 local terms energy: -144.021631 where: bonds (distance) C4'-P energy: -15.352 bonds (distance) P-C4' energy: -28.913 flat angles C4'-P-C4' energy: -31.379 flat angles P-C4'-P energy: -17.245 tors. eta vs tors. theta energy: -51.132 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: 1 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -533.562830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.562830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.086494 (E_RNA) where: Base-Base interactions energy: -385.049 where: short stacking energy: -148.294 Base-Backbone interact. energy: -0.402 local terms energy: -148.635171 where: bonds (distance) C4'-P energy: -25.495 bonds (distance) P-C4' energy: -26.301 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -20.719 tors. eta vs tors. theta energy: -48.626 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -533.230007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.230007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.928336 (E_RNA) where: Base-Base interactions energy: -390.593 where: short stacking energy: -144.445 Base-Backbone interact. energy: -0.126 local terms energy: -143.209837 where: bonds (distance) C4'-P energy: -19.506 bonds (distance) P-C4' energy: -24.722 flat angles C4'-P-C4' energy: -31.249 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -47.937 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: 7, replica: 9 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -515.851375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.851375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.364918 (E_RNA) where: Base-Base interactions energy: -370.966 where: short stacking energy: -140.632 Base-Backbone interact. energy: -0.593 local terms energy: -144.805927 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -25.675 flat angles C4'-P-C4' energy: -25.417 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -49.004 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -473.470721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.470721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.263144 (E_RNA) where: Base-Base interactions energy: -341.976 where: short stacking energy: -128.658 Base-Backbone interact. energy: -0.702 local terms energy: -135.585195 where: bonds (distance) C4'-P energy: -20.244 bonds (distance) P-C4' energy: -30.059 flat angles C4'-P-C4' energy: -30.665 flat angles P-C4'-P energy: -14.467 tors. eta vs tors. theta energy: -40.149 Dist. restrs. and SS energy: 4.792 (S_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: 332 Temperature: 1.300000 Total energy: -469.474496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.474496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.067825 (E_RNA) where: Base-Base interactions energy: -334.895 where: short stacking energy: -118.094 Base-Backbone interact. energy: -0.722 local terms energy: -136.791382 where: bonds (distance) C4'-P energy: -26.880 bonds (distance) P-C4' energy: -26.900 flat angles C4'-P-C4' energy: -26.441 flat angles P-C4'-P energy: -19.533 tors. eta vs tors. theta energy: -37.037 Dist. restrs. and SS energy: 1.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -419.258183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.258183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.034156 (E_RNA) where: Base-Base interactions energy: -316.115 where: short stacking energy: -108.236 Base-Backbone interact. energy: -0.908 local terms energy: -105.011167 where: bonds (distance) C4'-P energy: -11.966 bonds (distance) P-C4' energy: -24.229 flat angles C4'-P-C4' energy: -25.276 flat angles P-C4'-P energy: -8.650 tors. eta vs tors. theta energy: -34.891 Dist. restrs. and SS energy: 2.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -571.401945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.401945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.647683 (E_RNA) where: Base-Base interactions energy: -404.325 where: short stacking energy: -156.128 Base-Backbone interact. energy: -0.041 local terms energy: -167.281940 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -28.366 flat angles C4'-P-C4' energy: -34.786 flat angles P-C4'-P energy: -24.201 tors. eta vs tors. theta energy: -50.735 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: 333 Temperature: 0.950000 Total energy: -566.462222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.462222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.848683 (E_RNA) where: Base-Base interactions energy: -409.329 where: short stacking energy: -153.791 Base-Backbone interact. energy: -0.002 local terms energy: -157.518106 where: bonds (distance) C4'-P energy: -26.541 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -31.761 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -51.267 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -555.502289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.502289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.746296 (E_RNA) where: Base-Base interactions energy: -398.587 where: short stacking energy: -154.449 Base-Backbone interact. energy: -0.005 local terms energy: -157.153613 where: bonds (distance) C4'-P energy: -25.572 bonds (distance) P-C4' energy: -28.445 flat angles C4'-P-C4' energy: -32.166 flat angles P-C4'-P energy: -21.347 tors. eta vs tors. theta energy: -49.624 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: 333 Temperature: 1.050000 Total energy: -550.912453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.912453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.108972 (E_RNA) where: Base-Base interactions energy: -395.688 where: short stacking energy: -155.374 Base-Backbone interact. energy: -0.239 local terms energy: -155.181566 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -28.297 flat angles C4'-P-C4' energy: -30.947 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -46.454 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -543.055693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.055693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.529372 (E_RNA) where: Base-Base interactions energy: -387.841 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.053 local terms energy: -155.635153 where: bonds (distance) C4'-P energy: -28.187 bonds (distance) P-C4' energy: -27.137 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -21.733 tors. eta vs tors. theta energy: -48.583 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -520.883373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.883373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.246573 (E_RNA) where: Base-Base interactions energy: -381.848 where: short stacking energy: -142.300 Base-Backbone interact. energy: -0.016 local terms energy: -139.383148 where: bonds (distance) C4'-P energy: -28.046 bonds (distance) P-C4' energy: -25.124 flat angles C4'-P-C4' energy: -21.995 flat angles P-C4'-P energy: -17.969 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -520.718548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.718548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.247383 (E_RNA) where: Base-Base interactions energy: -378.237 where: short stacking energy: -142.054 Base-Backbone interact. energy: -0.003 local terms energy: -143.007497 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -19.567 flat angles C4'-P-C4' energy: -28.015 flat angles P-C4'-P energy: -20.572 tors. eta vs tors. theta energy: -49.153 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -464.845473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.845473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.231566 (E_RNA) where: Base-Base interactions energy: -341.639 where: short stacking energy: -127.901 Base-Backbone interact. energy: -0.712 local terms energy: -126.210375 where: bonds (distance) C4'-P energy: -17.707 bonds (distance) P-C4' energy: -22.764 flat angles C4'-P-C4' energy: -25.460 flat angles P-C4'-P energy: -18.533 tors. eta vs tors. theta energy: -41.746 Dist. restrs. and SS energy: 2.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.330 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -467.589974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.589974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.415574 (E_RNA) where: Base-Base interactions energy: -342.444 where: short stacking energy: -125.222 Base-Backbone interact. energy: -0.334 local terms energy: -128.636852 where: bonds (distance) C4'-P energy: -20.271 bonds (distance) P-C4' energy: -22.468 flat angles C4'-P-C4' energy: -28.860 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: -37.724 Dist. restrs. and SS energy: 3.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -430.829374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.829374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.435337 (E_RNA) where: Base-Base interactions energy: -313.173 where: short stacking energy: -107.464 Base-Backbone interact. energy: -0.327 local terms energy: -120.935649 where: bonds (distance) C4'-P energy: -20.915 bonds (distance) P-C4' energy: -27.595 flat angles C4'-P-C4' energy: -24.200 flat angles P-C4'-P energy: -15.529 tors. eta vs tors. theta energy: -32.697 Dist. restrs. and SS energy: 3.606 (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: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -574.609392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.609392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.982221 (E_RNA) where: Base-Base interactions energy: -411.424 where: short stacking energy: -163.195 Base-Backbone interact. energy: -0.001 local terms energy: -163.557068 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -25.277 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -23.096 tors. eta vs tors. theta energy: -50.701 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -562.165499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.165499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.491524 (E_RNA) where: Base-Base interactions energy: -401.639 where: short stacking energy: -160.181 Base-Backbone interact. energy: -0.003 local terms energy: -160.849590 where: bonds (distance) C4'-P energy: -23.891 bonds (distance) P-C4' energy: -30.641 flat angles C4'-P-C4' energy: -30.952 flat angles P-C4'-P energy: -25.093 tors. eta vs tors. theta energy: -50.273 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -552.102131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.102131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.510584 (E_RNA) where: Base-Base interactions energy: -393.243 where: short stacking energy: -151.966 Base-Backbone interact. energy: -0.002 local terms energy: -159.264968 where: bonds (distance) C4'-P energy: -20.427 bonds (distance) P-C4' energy: -31.239 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -23.376 tors. eta vs tors. theta energy: -50.252 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: 4, replica: 1 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -538.696007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.696007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.218732 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -149.966 Base-Backbone interact. energy: -0.001 local terms energy: -150.577849 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -24.288 flat angles C4'-P-C4' energy: -32.512 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -47.403 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: 5, replica: 8 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -540.439007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.439007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.815267 (E_RNA) where: Base-Base interactions energy: -396.280 where: short stacking energy: -153.851 Base-Backbone interact. energy: -0.002 local terms energy: -146.009023 where: bonds (distance) C4'-P energy: -25.896 bonds (distance) P-C4' energy: -22.407 flat angles C4'-P-C4' energy: -24.352 flat angles P-C4'-P energy: -24.143 tors. eta vs tors. theta energy: -49.211 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.476 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -532.176445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.176445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.459694 (E_RNA) where: Base-Base interactions energy: -388.501 where: short stacking energy: -146.161 Base-Backbone interact. energy: -0.002 local terms energy: -143.956483 where: bonds (distance) C4'-P energy: -30.973 bonds (distance) P-C4' energy: -24.624 flat angles C4'-P-C4' energy: -26.575 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -47.487 Dist. restrs. and SS energy: 0.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -515.613447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.613447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.774582 (E_RNA) where: Base-Base interactions energy: -376.127 where: short stacking energy: -140.445 Base-Backbone interact. energy: -0.004 local terms energy: -140.657144 where: bonds (distance) C4'-P energy: -18.813 bonds (distance) P-C4' energy: -28.285 flat angles C4'-P-C4' energy: -26.382 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -472.465067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.465067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.614394 (E_RNA) where: Base-Base interactions energy: -348.228 where: short stacking energy: -125.692 Base-Backbone interact. energy: 5.176 local terms energy: -133.562794 where: bonds (distance) C4'-P energy: -27.247 bonds (distance) P-C4' energy: -18.411 flat angles C4'-P-C4' energy: -28.639 flat angles P-C4'-P energy: -21.460 tors. eta vs tors. theta energy: -37.806 Dist. restrs. and SS energy: 4.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -458.914290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.914290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.630130 (E_RNA) where: Base-Base interactions energy: -335.358 where: short stacking energy: -123.114 Base-Backbone interact. energy: -1.316 local terms energy: -125.956760 where: bonds (distance) C4'-P energy: -21.209 bonds (distance) P-C4' energy: -26.105 flat angles C4'-P-C4' energy: -25.446 flat angles P-C4'-P energy: -17.449 tors. eta vs tors. theta energy: -35.748 Dist. restrs. and SS energy: 3.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -420.054531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.054531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.154037 (E_RNA) where: Base-Base interactions energy: -320.019 where: short stacking energy: -115.190 Base-Backbone interact. energy: 0.019 local terms energy: -104.154283 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -16.967 flat angles C4'-P-C4' energy: -23.741 flat angles P-C4'-P energy: -14.555 tors. eta vs tors. theta energy: -32.392 Dist. restrs. and SS energy: 4.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -571.286383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.286383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.467951 (E_RNA) where: Base-Base interactions energy: -411.250 where: short stacking energy: -159.295 Base-Backbone interact. energy: -0.593 local terms energy: -159.624903 where: bonds (distance) C4'-P energy: -26.891 bonds (distance) P-C4' energy: -24.171 flat angles C4'-P-C4' energy: -30.462 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -51.579 Dist. restrs. and SS energy: 0.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -561.585821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.585821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.944096 (E_RNA) where: Base-Base interactions energy: -405.541 where: short stacking energy: -153.641 Base-Backbone interact. energy: -0.001 local terms energy: -156.401940 where: bonds (distance) C4'-P energy: -25.071 bonds (distance) P-C4' energy: -30.935 flat angles C4'-P-C4' energy: -26.602 flat angles P-C4'-P energy: -22.041 tors. eta vs tors. theta energy: -51.752 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -556.884768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.884768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.242114 (E_RNA) where: Base-Base interactions energy: -401.422 where: short stacking energy: -152.241 Base-Backbone interact. energy: -0.594 local terms energy: -155.225279 where: bonds (distance) C4'-P energy: -27.088 bonds (distance) P-C4' energy: -22.698 flat angles C4'-P-C4' energy: -30.696 flat angles P-C4'-P energy: -23.724 tors. eta vs tors. theta energy: -51.020 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -546.627349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.627349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.383340 (E_RNA) where: Base-Base interactions energy: -386.514 where: short stacking energy: -148.140 Base-Backbone interact. energy: -0.238 local terms energy: -160.630458 where: bonds (distance) C4'-P energy: -27.007 bonds (distance) P-C4' energy: -26.327 flat angles C4'-P-C4' energy: -32.395 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -51.064 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: 5, replica: 1 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -542.969869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.969869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.260067 (E_RNA) where: Base-Base interactions energy: -393.538 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.004 local terms energy: -149.717486 where: bonds (distance) C4'-P energy: -20.542 bonds (distance) P-C4' energy: -21.550 flat angles C4'-P-C4' energy: -31.864 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -528.308633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.308633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.689934 (E_RNA) where: Base-Base interactions energy: -373.030 where: short stacking energy: -142.796 Base-Backbone interact. energy: -0.042 local terms energy: -156.617452 where: bonds (distance) C4'-P energy: -29.212 bonds (distance) P-C4' energy: -23.228 flat angles C4'-P-C4' energy: -27.171 flat angles P-C4'-P energy: -27.288 tors. eta vs tors. theta energy: -49.720 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: 7, replica: 9 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -526.868201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.868201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.248446 (E_RNA) where: Base-Base interactions energy: -384.793 where: short stacking energy: -146.505 Base-Backbone interact. energy: -0.009 local terms energy: -142.446449 where: bonds (distance) C4'-P energy: -23.871 bonds (distance) P-C4' energy: -23.067 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -20.763 tors. eta vs tors. theta energy: -47.659 Dist. restrs. and SS energy: 0.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -469.240283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.240283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.120463 (E_RNA) where: Base-Base interactions energy: -348.548 where: short stacking energy: -130.273 Base-Backbone interact. energy: -0.851 local terms energy: -123.722017 where: bonds (distance) C4'-P energy: -17.358 bonds (distance) P-C4' energy: -14.571 flat angles C4'-P-C4' energy: -29.171 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -39.851 Dist. restrs. and SS energy: 3.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -456.808965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.808965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.405154 (E_RNA) where: Base-Base interactions energy: -337.646 where: short stacking energy: -129.481 Base-Backbone interact. energy: -0.557 local terms energy: -120.201719 where: bonds (distance) C4'-P energy: -19.588 bonds (distance) P-C4' energy: -26.919 flat angles C4'-P-C4' energy: -22.595 flat angles P-C4'-P energy: -15.411 tors. eta vs tors. theta energy: -35.688 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -409.433025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.433025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.692981 (E_RNA) where: Base-Base interactions energy: -304.475 where: short stacking energy: -111.936 Base-Backbone interact. energy: 0.017 local terms energy: -109.235118 where: bonds (distance) C4'-P energy: -16.720 bonds (distance) P-C4' energy: -19.455 flat angles C4'-P-C4' energy: -26.898 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -34.925 Dist. restrs. and SS energy: 4.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -579.677759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.677759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.891283 (E_RNA) where: Base-Base interactions energy: -409.488 where: short stacking energy: -153.257 Base-Backbone interact. energy: -0.008 local terms energy: -170.394927 where: bonds (distance) C4'-P energy: -32.760 bonds (distance) P-C4' energy: -31.692 flat angles C4'-P-C4' energy: -29.246 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -50.478 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: 6 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -567.582675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.582675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.708073 (E_RNA) where: Base-Base interactions energy: -407.376 where: short stacking energy: -154.366 Base-Backbone interact. energy: -0.001 local terms energy: -160.331566 where: bonds (distance) C4'-P energy: -25.239 bonds (distance) P-C4' energy: -27.391 flat angles C4'-P-C4' energy: -32.741 flat angles P-C4'-P energy: -25.657 tors. eta vs tors. theta energy: -49.304 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -557.742132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.742132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.954405 (E_RNA) where: Base-Base interactions energy: -398.109 where: short stacking energy: -155.470 Base-Backbone interact. energy: -0.245 local terms energy: -159.600776 where: bonds (distance) C4'-P energy: -25.291 bonds (distance) P-C4' energy: -32.175 flat angles C4'-P-C4' energy: -28.902 flat angles P-C4'-P energy: -21.856 tors. eta vs tors. theta energy: -51.377 Dist. restrs. and SS energy: 0.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -547.529224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.529224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.716902 (E_RNA) where: Base-Base interactions energy: -392.866 where: short stacking energy: -150.198 Base-Backbone interact. energy: -0.001 local terms energy: -154.849288 where: bonds (distance) C4'-P energy: -18.294 bonds (distance) P-C4' energy: -30.734 flat angles C4'-P-C4' energy: -28.345 flat angles P-C4'-P energy: -25.849 tors. eta vs tors. theta energy: -51.628 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -543.756867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.756867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.934898 (E_RNA) where: Base-Base interactions energy: -396.132 where: short stacking energy: -152.283 Base-Backbone interact. energy: -0.001 local terms energy: -147.801129 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -26.799 flat angles C4'-P-C4' energy: -25.090 flat angles P-C4'-P energy: -22.789 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -531.347423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.347423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.666217 (E_RNA) where: Base-Base interactions energy: -389.909 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.003 local terms energy: -141.754529 where: bonds (distance) C4'-P energy: -28.314 bonds (distance) P-C4' energy: -20.546 flat angles C4'-P-C4' energy: -24.314 flat angles P-C4'-P energy: -21.600 tors. eta vs tors. theta energy: -46.981 Dist. restrs. and SS energy: 0.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -525.207568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.207568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.757484 (E_RNA) where: Base-Base interactions energy: -386.689 where: short stacking energy: -142.239 Base-Backbone interact. energy: -0.001 local terms energy: -139.765762 where: bonds (distance) C4'-P energy: -28.549 bonds (distance) P-C4' energy: -15.724 flat angles C4'-P-C4' energy: -26.290 flat angles P-C4'-P energy: -20.730 tors. eta vs tors. theta energy: -48.473 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.698 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -479.008173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.008173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.052921 (E_RNA) where: Base-Base interactions energy: -366.730 where: short stacking energy: -126.889 Base-Backbone interact. energy: 1.032 local terms energy: -115.355333 where: bonds (distance) C4'-P energy: -20.057 bonds (distance) P-C4' energy: -5.569 flat angles C4'-P-C4' energy: -29.799 flat angles P-C4'-P energy: -23.991 tors. eta vs tors. theta energy: -35.939 Dist. restrs. and SS energy: 2.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -458.059362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.059362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.625315 (E_RNA) where: Base-Base interactions energy: -340.143 where: short stacking energy: -123.660 Base-Backbone interact. energy: -1.039 local terms energy: -120.247949 where: bonds (distance) C4'-P energy: -25.575 bonds (distance) P-C4' energy: -13.484 flat angles C4'-P-C4' energy: -24.702 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -38.201 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.804 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -382.223299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.223299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.300498 (E_RNA) where: Base-Base interactions energy: -282.066 where: short stacking energy: -95.428 Base-Backbone interact. energy: 0.755 local terms energy: -110.989187 where: bonds (distance) C4'-P energy: -16.741 bonds (distance) P-C4' energy: -24.159 flat angles C4'-P-C4' energy: -20.880 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -32.294 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -568.506821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.506821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.738165 (E_RNA) where: Base-Base interactions energy: -407.064 where: short stacking energy: -157.514 Base-Backbone interact. energy: -0.003 local terms energy: -161.671138 where: bonds (distance) C4'-P energy: -27.531 bonds (distance) P-C4' energy: -28.084 flat angles C4'-P-C4' energy: -32.710 flat angles P-C4'-P energy: -23.180 tors. eta vs tors. theta energy: -50.166 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: 337 Temperature: 0.950000 Total energy: -556.864823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.864823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.407173 (E_RNA) where: Base-Base interactions energy: -390.953 where: short stacking energy: -154.809 Base-Backbone interact. energy: -0.198 local terms energy: -166.256045 where: bonds (distance) C4'-P energy: -28.591 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -32.539 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -51.115 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: 3, replica: 5 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -557.543843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.543843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.076785 (E_RNA) where: Base-Base interactions energy: -405.868 where: short stacking energy: -152.071 Base-Backbone interact. energy: -0.003 local terms energy: -152.205099 where: bonds (distance) C4'-P energy: -25.325 bonds (distance) P-C4' energy: -29.899 flat angles C4'-P-C4' energy: -26.171 flat angles P-C4'-P energy: -21.988 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -548.450404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.450404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.972125 (E_RNA) where: Base-Base interactions energy: -392.880 where: short stacking energy: -145.561 Base-Backbone interact. energy: -0.006 local terms energy: -157.073642 where: bonds (distance) C4'-P energy: -28.726 bonds (distance) P-C4' energy: -28.832 flat angles C4'-P-C4' energy: -28.543 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -50.187 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.988 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -543.368079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.368079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.161021 (E_RNA) where: Base-Base interactions energy: -388.507 where: short stacking energy: -154.053 Base-Backbone interact. energy: 0.516 local terms energy: -156.169800 where: bonds (distance) C4'-P energy: -20.096 bonds (distance) P-C4' energy: -29.381 flat angles C4'-P-C4' energy: -33.260 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -49.700 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -541.267684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.267684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.641080 (E_RNA) where: Base-Base interactions energy: -395.855 where: short stacking energy: -154.339 Base-Backbone interact. energy: -0.028 local terms energy: -147.133744 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -21.157 flat angles C4'-P-C4' energy: -31.644 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: -51.196 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.375 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -530.481493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.481493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.109010 (E_RNA) where: Base-Base interactions energy: -379.021 where: short stacking energy: -149.878 Base-Backbone interact. energy: -0.005 local terms energy: -152.083284 where: bonds (distance) C4'-P energy: -27.219 bonds (distance) P-C4' energy: -26.010 flat angles C4'-P-C4' energy: -29.940 flat angles P-C4'-P energy: -19.144 tors. eta vs tors. theta energy: -49.771 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -478.368542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.368542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.836179 (E_RNA) where: Base-Base interactions energy: -355.364 where: short stacking energy: -130.734 Base-Backbone interact. energy: -1.273 local terms energy: -127.198886 where: bonds (distance) C4'-P energy: -21.681 bonds (distance) P-C4' energy: -25.115 flat angles C4'-P-C4' energy: -26.184 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -40.166 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: 9, replica: 7 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -464.961412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.961412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.379852 (E_RNA) where: Base-Base interactions energy: -332.137 where: short stacking energy: -111.920 Base-Backbone interact. energy: 1.501 local terms energy: -136.743897 where: bonds (distance) C4'-P energy: -24.616 bonds (distance) P-C4' energy: -29.702 flat angles C4'-P-C4' energy: -26.219 flat angles P-C4'-P energy: -20.814 tors. eta vs tors. theta energy: -35.392 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: 10, replica: 2 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -412.711693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.711693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.847998 (E_RNA) where: Base-Base interactions energy: -306.351 where: short stacking energy: -105.093 Base-Backbone interact. energy: 0.550 local terms energy: -112.047021 where: bonds (distance) C4'-P energy: -26.099 bonds (distance) P-C4' energy: -20.850 flat angles C4'-P-C4' energy: -23.598 flat angles P-C4'-P energy: -10.204 tors. eta vs tors. theta energy: -31.298 Dist. restrs. and SS energy: 5.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -566.185386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.185386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.198489 (E_RNA) where: Base-Base interactions energy: -405.150 where: short stacking energy: -158.080 Base-Backbone interact. energy: -0.003 local terms energy: -162.045649 where: bonds (distance) C4'-P energy: -27.254 bonds (distance) P-C4' energy: -28.955 flat angles C4'-P-C4' energy: -31.747 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -50.285 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: 2, replica: 3 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -560.853644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.853644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.938104 (E_RNA) where: Base-Base interactions energy: -397.746 where: short stacking energy: -150.204 Base-Backbone interact. energy: -0.001 local terms energy: -163.191211 where: bonds (distance) C4'-P energy: -27.666 bonds (distance) P-C4' energy: -30.914 flat angles C4'-P-C4' energy: -30.898 flat angles P-C4'-P energy: -22.510 tors. eta vs tors. theta energy: -51.203 Dist. restrs. and SS energy: 0.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -551.353982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.353982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.725505 (E_RNA) where: Base-Base interactions energy: -402.684 where: short stacking energy: -155.680 Base-Backbone interact. energy: -0.053 local terms energy: -149.328262 where: bonds (distance) C4'-P energy: -23.481 bonds (distance) P-C4' energy: -23.458 flat angles C4'-P-C4' energy: -27.965 flat angles P-C4'-P energy: -24.905 tors. eta vs tors. theta energy: -49.520 Dist. restrs. and SS energy: 0.372 (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: 5 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -544.650946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.650946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.966660 (E_RNA) where: Base-Base interactions energy: -400.387 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.007 local terms energy: -144.572742 where: bonds (distance) C4'-P energy: -24.332 bonds (distance) P-C4' energy: -24.359 flat angles C4'-P-C4' energy: -27.405 flat angles P-C4'-P energy: -20.311 tors. eta vs tors. theta energy: -48.167 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -539.861574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.861574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.313049 (E_RNA) where: Base-Base interactions energy: -385.478 where: short stacking energy: -149.582 Base-Backbone interact. energy: -0.219 local terms energy: -154.616725 where: bonds (distance) C4'-P energy: -27.464 bonds (distance) P-C4' energy: -25.632 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -48.693 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: 1 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -532.979148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.534092 (E_RNA) where: Base-Base interactions energy: -379.128 where: short stacking energy: -147.281 Base-Backbone interact. energy: -0.031 local terms energy: -154.375180 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -30.297 flat angles P-C4'-P energy: -22.362 tors. eta vs tors. theta energy: -50.890 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -489.539406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.539406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.600061 (E_RNA) where: Base-Base interactions energy: -357.035 where: short stacking energy: -129.989 Base-Backbone interact. energy: 1.153 local terms energy: -134.718822 where: bonds (distance) C4'-P energy: -17.979 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -17.272 tors. eta vs tors. theta energy: -40.490 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: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -520.588389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.588389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.978636 (E_RNA) where: Base-Base interactions energy: -373.403 where: short stacking energy: -146.351 Base-Backbone interact. energy: -0.002 local terms energy: -147.573368 where: bonds (distance) C4'-P energy: -19.203 bonds (distance) P-C4' energy: -22.627 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -48.996 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: 9, replica: 2 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -403.347083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.347083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.659984 (E_RNA) where: Base-Base interactions energy: -295.236 where: short stacking energy: -99.947 Base-Backbone interact. energy: 0.518 local terms energy: -114.941540 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -29.744 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -28.017 Dist. restrs. and SS energy: 6.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -460.715515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.715515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.254619 (E_RNA) where: Base-Base interactions energy: -336.683 where: short stacking energy: -129.532 Base-Backbone interact. energy: 3.012 local terms energy: -129.681143 where: bonds (distance) C4'-P energy: -23.192 bonds (distance) P-C4' energy: -22.338 flat angles C4'-P-C4' energy: -26.289 flat angles P-C4'-P energy: -20.710 tors. eta vs tors. theta energy: -37.153 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.098 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -566.624183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.624183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.103112 (E_RNA) where: Base-Base interactions energy: -402.607 where: short stacking energy: -154.670 Base-Backbone interact. energy: -0.409 local terms energy: -164.087012 where: bonds (distance) C4'-P energy: -23.886 bonds (distance) P-C4' energy: -31.213 flat angles C4'-P-C4' energy: -34.059 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -52.123 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: 3 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -561.366608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.366608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.023795 (E_RNA) where: Base-Base interactions energy: -398.767 where: short stacking energy: -153.236 Base-Backbone interact. energy: -0.212 local terms energy: -163.045169 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -29.070 flat angles C4'-P-C4' energy: -33.838 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -556.623815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.623815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.731688 (E_RNA) where: Base-Base interactions energy: -406.690 where: short stacking energy: -154.318 Base-Backbone interact. energy: -0.006 local terms energy: -150.036053 where: bonds (distance) C4'-P energy: -23.966 bonds (distance) P-C4' energy: -22.130 flat angles C4'-P-C4' energy: -31.878 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -50.450 Dist. restrs. and SS energy: 0.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -543.859683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.859683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.468853 (E_RNA) where: Base-Base interactions energy: -389.893 where: short stacking energy: -151.202 Base-Backbone interact. energy: -0.123 local terms energy: -154.452489 where: bonds (distance) C4'-P energy: -28.357 bonds (distance) P-C4' energy: -23.410 flat angles C4'-P-C4' energy: -30.081 flat angles P-C4'-P energy: -22.014 tors. eta vs tors. theta energy: -50.591 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: 5, replica: 5 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -536.961594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.961594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.327254 (E_RNA) where: Base-Base interactions energy: -388.860 where: short stacking energy: -149.229 Base-Backbone interact. energy: -0.175 local terms energy: -148.292577 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -29.672 flat angles C4'-P-C4' energy: -31.552 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -543.157456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.157456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.529510 (E_RNA) where: Base-Base interactions energy: -393.586 where: short stacking energy: -152.510 Base-Backbone interact. energy: -0.005 local terms energy: -149.938501 where: bonds (distance) C4'-P energy: -21.969 bonds (distance) P-C4' energy: -24.851 flat angles C4'-P-C4' energy: -29.863 flat angles P-C4'-P energy: -23.985 tors. eta vs tors. theta energy: -49.270 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -484.171014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.171014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.928149 (E_RNA) where: Base-Base interactions energy: -363.874 where: short stacking energy: -132.999 Base-Backbone interact. energy: 1.659 local terms energy: -122.712916 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -26.052 flat angles C4'-P-C4' energy: -23.545 flat angles P-C4'-P energy: -11.982 tors. eta vs tors. theta energy: -33.726 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -522.846627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.846627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.193805 (E_RNA) where: Base-Base interactions energy: -390.024 where: short stacking energy: -147.401 Base-Backbone interact. energy: -0.001 local terms energy: -133.169021 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -14.681 flat angles C4'-P-C4' energy: -27.813 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -47.335 Dist. restrs. and SS energy: 0.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -396.884115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.884115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.488530 (E_RNA) where: Base-Base interactions energy: -295.261 where: short stacking energy: -108.330 Base-Backbone interact. energy: 1.572 local terms energy: -113.799544 where: bonds (distance) C4'-P energy: -18.589 bonds (distance) P-C4' energy: -22.783 flat angles C4'-P-C4' energy: -26.386 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: -31.603 Dist. restrs. and SS energy: 10.604 (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: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -454.194428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.194428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.850424 (E_RNA) where: Base-Base interactions energy: -330.854 where: short stacking energy: -120.397 Base-Backbone interact. energy: 2.792 local terms energy: -131.788571 where: bonds (distance) C4'-P energy: -25.202 bonds (distance) P-C4' energy: -22.466 flat angles C4'-P-C4' energy: -31.052 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -36.044 Dist. restrs. and SS energy: 5.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -562.577022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.577022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.083994 (E_RNA) where: Base-Base interactions energy: -408.605 where: short stacking energy: -153.715 Base-Backbone interact. energy: -0.001 local terms energy: -154.477588 where: bonds (distance) C4'-P energy: -24.959 bonds (distance) P-C4' energy: -25.762 flat angles C4'-P-C4' energy: -29.972 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -47.941 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: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -565.589010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.589010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.921102 (E_RNA) where: Base-Base interactions energy: -402.435 where: short stacking energy: -153.028 Base-Backbone interact. energy: -0.007 local terms energy: -163.479236 where: bonds (distance) C4'-P energy: -22.163 bonds (distance) P-C4' energy: -30.698 flat angles C4'-P-C4' energy: -33.060 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -52.105 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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -549.967984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.967984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.176396 (E_RNA) where: Base-Base interactions energy: -386.608 where: short stacking energy: -144.990 Base-Backbone interact. energy: 0.114 local terms energy: -163.683074 where: bonds (distance) C4'-P energy: -29.913 bonds (distance) P-C4' energy: -29.585 flat angles C4'-P-C4' energy: -29.524 flat angles P-C4'-P energy: -23.927 tors. eta vs tors. theta energy: -50.733 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -538.281314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.281314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.679629 (E_RNA) where: Base-Base interactions energy: -381.975 where: short stacking energy: -144.212 Base-Backbone interact. energy: -0.083 local terms energy: -156.621499 where: bonds (distance) C4'-P energy: -26.539 bonds (distance) P-C4' energy: -28.990 flat angles C4'-P-C4' energy: -28.827 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.439 Dist. restrs. and SS energy: 0.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -545.197940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.197940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.420189 (E_RNA) where: Base-Base interactions energy: -392.182 where: short stacking energy: -144.895 Base-Backbone interact. energy: -0.214 local terms energy: -153.024426 where: bonds (distance) C4'-P energy: -23.017 bonds (distance) P-C4' energy: -28.082 flat angles C4'-P-C4' energy: -31.692 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -49.034 Dist. restrs. and SS energy: 0.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -534.162459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.162459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.632574 (E_RNA) where: Base-Base interactions energy: -380.552 where: short stacking energy: -141.288 Base-Backbone interact. energy: -0.014 local terms energy: -154.066515 where: bonds (distance) C4'-P energy: -26.644 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -26.307 flat angles P-C4'-P energy: -22.068 tors. eta vs tors. theta energy: -48.821 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: 4 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -535.807985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.807985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.259856 (E_RNA) where: Base-Base interactions energy: -382.006 where: short stacking energy: -142.268 Base-Backbone interact. energy: -0.001 local terms energy: -154.253208 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -24.868 flat angles C4'-P-C4' energy: -31.367 flat angles P-C4'-P energy: -20.936 tors. eta vs tors. theta energy: -49.716 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: 8, replica: 10 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -472.919484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.919484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.028140 (E_RNA) where: Base-Base interactions energy: -341.017 where: short stacking energy: -124.658 Base-Backbone interact. energy: -1.916 local terms energy: -133.095530 where: bonds (distance) C4'-P energy: -21.034 bonds (distance) P-C4' energy: -24.443 flat angles C4'-P-C4' energy: -29.270 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -36.036 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: 9, replica: 7 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -453.979958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.979958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.875109 (E_RNA) where: Base-Base interactions energy: -323.598 where: short stacking energy: -108.365 Base-Backbone interact. energy: -1.018 local terms energy: -133.259664 where: bonds (distance) C4'-P energy: -25.006 bonds (distance) P-C4' energy: -26.934 flat angles C4'-P-C4' energy: -27.068 flat angles P-C4'-P energy: -19.907 tors. eta vs tors. theta energy: -34.344 Dist. restrs. and SS energy: 3.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -402.396984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.396984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.449784 (E_RNA) where: Base-Base interactions energy: -285.916 where: short stacking energy: -100.655 Base-Backbone interact. energy: 0.885 local terms energy: -120.418707 where: bonds (distance) C4'-P energy: -21.800 bonds (distance) P-C4' energy: -23.974 flat angles C4'-P-C4' energy: -29.786 flat angles P-C4'-P energy: -13.402 tors. eta vs tors. theta energy: -31.456 Dist. restrs. and SS energy: 3.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -559.659104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.659104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.424846 (E_RNA) where: Base-Base interactions energy: -406.174 where: short stacking energy: -161.997 Base-Backbone interact. energy: -0.000 local terms energy: -154.250857 where: bonds (distance) C4'-P energy: -24.835 bonds (distance) P-C4' energy: -23.362 flat angles C4'-P-C4' energy: -33.229 flat angles P-C4'-P energy: -24.170 tors. eta vs tors. theta energy: -48.656 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: 2, replica: 9 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -558.185213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.185213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.662591 (E_RNA) where: Base-Base interactions energy: -400.883 where: short stacking energy: -156.985 Base-Backbone interact. energy: -0.002 local terms energy: -157.777231 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -22.896 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -26.607 tors. eta vs tors. theta energy: -46.769 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: 6 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -556.225618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.225618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.486064 (E_RNA) where: Base-Base interactions energy: -399.800 where: short stacking energy: -152.964 Base-Backbone interact. energy: -0.005 local terms energy: -156.681182 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -32.222 flat angles C4'-P-C4' energy: -30.333 flat angles P-C4'-P energy: -21.849 tors. eta vs tors. theta energy: -48.088 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -548.421540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.421540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.730630 (E_RNA) where: Base-Base interactions energy: -401.450 where: short stacking energy: -159.503 Base-Backbone interact. energy: -0.216 local terms energy: -147.064206 where: bonds (distance) C4'-P energy: -29.279 bonds (distance) P-C4' energy: -23.178 flat angles C4'-P-C4' energy: -26.405 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -50.636 Dist. restrs. and SS energy: 0.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -547.000377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.000377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.673975 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -156.889 Base-Backbone interact. energy: -0.010 local terms energy: -152.588824 where: bonds (distance) C4'-P energy: -25.374 bonds (distance) P-C4' energy: -21.029 flat angles C4'-P-C4' energy: -31.785 flat angles P-C4'-P energy: -24.994 tors. eta vs tors. theta energy: -49.407 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: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -534.889680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.889680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.186858 (E_RNA) where: Base-Base interactions energy: -385.148 where: short stacking energy: -141.605 Base-Backbone interact. energy: -0.095 local terms energy: -149.943285 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -26.723 flat angles C4'-P-C4' energy: -28.437 flat angles P-C4'-P energy: -17.813 tors. eta vs tors. theta energy: -50.516 Dist. restrs. and SS energy: 0.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -529.394490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.394490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.116743 (E_RNA) where: Base-Base interactions energy: -392.496 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.002 local terms energy: -137.618817 where: bonds (distance) C4'-P energy: -8.274 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -29.268 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.815 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -474.363523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.363523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.105113 (E_RNA) where: Base-Base interactions energy: -338.800 where: short stacking energy: -124.586 Base-Backbone interact. energy: -1.196 local terms energy: -135.108361 where: bonds (distance) C4'-P energy: -22.679 bonds (distance) P-C4' energy: -27.975 flat angles C4'-P-C4' energy: -25.031 flat angles P-C4'-P energy: -22.247 tors. eta vs tors. theta energy: -37.176 Dist. restrs. and SS energy: 0.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -466.501981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.501981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.059081 (E_RNA) where: Base-Base interactions energy: -346.569 where: short stacking energy: -124.278 Base-Backbone interact. energy: -0.574 local terms energy: -120.916308 where: bonds (distance) C4'-P energy: -14.823 bonds (distance) P-C4' energy: -18.026 flat angles C4'-P-C4' energy: -33.245 flat angles P-C4'-P energy: -18.923 tors. eta vs tors. theta energy: -35.899 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -396.012427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.012427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.255828 (E_RNA) where: Base-Base interactions energy: -298.246 where: short stacking energy: -108.859 Base-Backbone interact. energy: -0.127 local terms energy: -100.882696 where: bonds (distance) C4'-P energy: -20.852 bonds (distance) P-C4' energy: -14.273 flat angles C4'-P-C4' energy: -22.477 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: -29.717 Dist. restrs. and SS energy: 3.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -577.320982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.320982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.371523 (E_RNA) where: Base-Base interactions energy: -412.340 where: short stacking energy: -157.642 Base-Backbone interact. energy: -0.010 local terms energy: -165.021122 where: bonds (distance) C4'-P energy: -26.665 bonds (distance) P-C4' energy: -30.876 flat angles C4'-P-C4' energy: -32.605 flat angles P-C4'-P energy: -25.083 tors. eta vs tors. theta energy: -49.793 Dist. restrs. and SS energy: 0.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -578.205447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.205447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.775474 (E_RNA) where: Base-Base interactions energy: -408.592 where: short stacking energy: -162.487 Base-Backbone interact. energy: -0.015 local terms energy: -170.168906 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -31.758 flat angles C4'-P-C4' energy: -34.379 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -48.593 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -554.167289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.167289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.291150 (E_RNA) where: Base-Base interactions energy: -396.997 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.002 local terms energy: -157.291789 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -31.122 flat angles C4'-P-C4' energy: -29.597 flat angles P-C4'-P energy: -23.252 tors. eta vs tors. theta energy: -49.051 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -548.458945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.458945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.541067 (E_RNA) where: Base-Base interactions energy: -390.912 where: short stacking energy: -150.533 Base-Backbone interact. energy: 0.228 local terms energy: -157.856117 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -30.352 flat angles C4'-P-C4' energy: -32.338 flat angles P-C4'-P energy: -20.401 tors. eta vs tors. theta energy: -49.535 Dist. restrs. and SS energy: 0.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -543.742879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.742879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.983071 (E_RNA) where: Base-Base interactions energy: -392.991 where: short stacking energy: -150.526 Base-Backbone interact. energy: -0.002 local terms energy: -150.989765 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -23.337 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -23.351 tors. eta vs tors. theta energy: -50.128 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -525.848093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.848093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.406368 (E_RNA) where: Base-Base interactions energy: -376.961 where: short stacking energy: -142.179 Base-Backbone interact. energy: -0.007 local terms energy: -150.884499 where: bonds (distance) C4'-P energy: -26.586 bonds (distance) P-C4' energy: -28.895 flat angles C4'-P-C4' energy: -24.862 flat angles P-C4'-P energy: -23.243 tors. eta vs tors. theta energy: -47.299 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.447 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -529.655992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.655992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.187504 (E_RNA) where: Base-Base interactions energy: -386.931 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.016 local terms energy: -143.239985 where: bonds (distance) C4'-P energy: -22.253 bonds (distance) P-C4' energy: -26.425 flat angles C4'-P-C4' energy: -26.995 flat angles P-C4'-P energy: -17.373 tors. eta vs tors. theta energy: -50.194 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -475.278477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.278477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.759747 (E_RNA) where: Base-Base interactions energy: -351.985 where: short stacking energy: -127.588 Base-Backbone interact. energy: 0.130 local terms energy: -127.904816 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -22.543 flat angles C4'-P-C4' energy: -25.846 flat angles P-C4'-P energy: -21.794 tors. eta vs tors. theta energy: -32.357 Dist. restrs. and SS energy: 4.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -432.766355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.766355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.555592 (E_RNA) where: Base-Base interactions energy: -320.073 where: short stacking energy: -108.257 Base-Backbone interact. energy: 1.172 local terms energy: -120.653945 where: bonds (distance) C4'-P energy: -19.958 bonds (distance) P-C4' energy: -28.630 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -14.834 tors. eta vs tors. theta energy: -31.597 Dist. restrs. and SS energy: 6.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -422.078929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.078929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.431505 (E_RNA) where: Base-Base interactions energy: -302.499 where: short stacking energy: -104.455 Base-Backbone interact. energy: -0.339 local terms energy: -121.593598 where: bonds (distance) C4'-P energy: -25.972 bonds (distance) P-C4' energy: -27.664 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -11.273 tors. eta vs tors. theta energy: -35.659 Dist. restrs. and SS energy: 2.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -573.835005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.835005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.890033 (E_RNA) where: Base-Base interactions energy: -400.845 where: short stacking energy: -151.052 Base-Backbone interact. energy: -0.002 local terms energy: -173.043338 where: bonds (distance) C4'-P energy: -28.794 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -34.460 flat angles P-C4'-P energy: -26.280 tors. eta vs tors. theta energy: -52.455 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: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -565.743954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.743954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.185862 (E_RNA) where: Base-Base interactions energy: -403.307 where: short stacking energy: -153.655 Base-Backbone interact. energy: -0.000 local terms energy: -162.878002 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.738 flat angles P-C4'-P energy: -24.509 tors. eta vs tors. theta energy: -50.643 Dist. restrs. and SS energy: 0.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -556.351179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.351179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.886171 (E_RNA) where: Base-Base interactions energy: -397.704 where: short stacking energy: -152.348 Base-Backbone interact. energy: -0.004 local terms energy: -159.177937 where: bonds (distance) C4'-P energy: -30.568 bonds (distance) P-C4' energy: -28.958 flat angles C4'-P-C4' energy: -29.996 flat angles P-C4'-P energy: -18.612 tors. eta vs tors. theta energy: -51.044 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: 4, replica: 4 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -558.869158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.869158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.272001 (E_RNA) where: Base-Base interactions energy: -396.746 where: short stacking energy: -154.129 Base-Backbone interact. energy: -0.004 local terms energy: -162.522675 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -32.475 flat angles C4'-P-C4' energy: -31.188 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -48.311 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: 6 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -555.538809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.538809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.362015 (E_RNA) where: Base-Base interactions energy: -395.804 where: short stacking energy: -150.825 Base-Backbone interact. energy: -0.004 local terms energy: -160.554458 where: bonds (distance) C4'-P energy: -26.615 bonds (distance) P-C4' energy: -30.709 flat angles C4'-P-C4' energy: -30.502 flat angles P-C4'-P energy: -23.827 tors. eta vs tors. theta energy: -48.902 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: 6, replica: 1 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -548.505085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.505085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.766511 (E_RNA) where: Base-Base interactions energy: -383.227 where: short stacking energy: -147.249 Base-Backbone interact. energy: -0.003 local terms energy: -165.537044 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -33.842 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -49.020 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: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -525.234860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.234860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.656551 (E_RNA) where: Base-Base interactions energy: -385.674 where: short stacking energy: -142.424 Base-Backbone interact. energy: -0.261 local terms energy: -139.721083 where: bonds (distance) C4'-P energy: -19.306 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -29.442 flat angles P-C4'-P energy: -18.955 tors. eta vs tors. theta energy: -46.210 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -465.395735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.395735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.054574 (E_RNA) where: Base-Base interactions energy: -335.958 where: short stacking energy: -119.297 Base-Backbone interact. energy: -1.043 local terms energy: -134.054130 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -22.790 flat angles C4'-P-C4' energy: -26.935 flat angles P-C4'-P energy: -21.867 tors. eta vs tors. theta energy: -39.423 Dist. restrs. and SS energy: 5.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -439.208037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.208037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.144625 (E_RNA) where: Base-Base interactions energy: -319.640 where: short stacking energy: -117.308 Base-Backbone interact. energy: -0.548 local terms energy: -125.020916 where: bonds (distance) C4'-P energy: -21.583 bonds (distance) P-C4' energy: -27.139 flat angles C4'-P-C4' energy: -26.705 flat angles P-C4'-P energy: -15.465 tors. eta vs tors. theta energy: -34.130 Dist. restrs. and SS energy: 5.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.064 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -438.309864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.309864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.984320 (E_RNA) where: Base-Base interactions energy: -329.496 where: short stacking energy: -119.724 Base-Backbone interact. energy: -1.308 local terms energy: -116.180000 where: bonds (distance) C4'-P energy: -18.844 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -24.389 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -37.961 Dist. restrs. and SS energy: 8.674 (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: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -575.330479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.330479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.506293 (E_RNA) where: Base-Base interactions energy: -410.326 where: short stacking energy: -157.603 Base-Backbone interact. energy: -0.002 local terms energy: -165.178565 where: bonds (distance) C4'-P energy: -26.255 bonds (distance) P-C4' energy: -29.901 flat angles C4'-P-C4' energy: -32.212 flat angles P-C4'-P energy: -25.282 tors. eta vs tors. theta energy: -51.530 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -562.364854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.364854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.679655 (E_RNA) where: Base-Base interactions energy: -392.895 where: short stacking energy: -153.855 Base-Backbone interact. energy: -0.059 local terms energy: -169.725284 where: bonds (distance) C4'-P energy: -26.804 bonds (distance) P-C4' energy: -32.687 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -23.479 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -550.660223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.660223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.937901 (E_RNA) where: Base-Base interactions energy: -394.801 where: short stacking energy: -154.528 Base-Backbone interact. energy: -0.010 local terms energy: -156.127482 where: bonds (distance) C4'-P energy: -29.993 bonds (distance) P-C4' energy: -26.488 flat angles C4'-P-C4' energy: -26.350 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -50.209 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -558.010383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.010383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.859960 (E_RNA) where: Base-Base interactions energy: -394.238 where: short stacking energy: -151.873 Base-Backbone interact. energy: -0.002 local terms energy: -164.619948 where: bonds (distance) C4'-P energy: -21.538 bonds (distance) P-C4' energy: -34.429 flat angles C4'-P-C4' energy: -33.083 flat angles P-C4'-P energy: -25.341 tors. eta vs tors. theta energy: -50.229 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: 5, replica: 6 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -547.160255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.160255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.326180 (E_RNA) where: Base-Base interactions energy: -392.655 where: short stacking energy: -152.734 Base-Backbone interact. energy: -0.007 local terms energy: -154.664461 where: bonds (distance) C4'-P energy: -26.522 bonds (distance) P-C4' energy: -19.386 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -28.798 tors. eta vs tors. theta energy: -50.893 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -536.690411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.690411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.292607 (E_RNA) where: Base-Base interactions energy: -384.016 where: short stacking energy: -144.478 Base-Backbone interact. energy: -0.001 local terms energy: -153.276053 where: bonds (distance) C4'-P energy: -27.513 bonds (distance) P-C4' energy: -20.810 flat angles C4'-P-C4' energy: -34.183 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -47.514 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: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -524.180011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.180011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.575486 (E_RNA) where: Base-Base interactions energy: -376.437 where: short stacking energy: -139.939 Base-Backbone interact. energy: -0.108 local terms energy: -148.029816 where: bonds (distance) C4'-P energy: -27.024 bonds (distance) P-C4' energy: -24.667 flat angles C4'-P-C4' energy: -25.150 flat angles P-C4'-P energy: -22.558 tors. eta vs tors. theta energy: -48.631 Dist. restrs. and SS energy: 0.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -474.496435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.496435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.803307 (E_RNA) where: Base-Base interactions energy: -336.819 where: short stacking energy: -124.341 Base-Backbone interact. energy: -2.176 local terms energy: -138.808507 where: bonds (distance) C4'-P energy: -29.562 bonds (distance) P-C4' energy: -26.402 flat angles C4'-P-C4' energy: -30.080 flat angles P-C4'-P energy: -17.820 tors. eta vs tors. theta energy: -34.945 Dist. restrs. and SS energy: 3.307 (S_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: -441.720200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.720200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.724399 (E_RNA) where: Base-Base interactions energy: -325.961 where: short stacking energy: -113.821 Base-Backbone interact. energy: -1.197 local terms energy: -121.566946 where: bonds (distance) C4'-P energy: -25.446 bonds (distance) P-C4' energy: -18.616 flat angles C4'-P-C4' energy: -28.757 flat angles P-C4'-P energy: -18.760 tors. eta vs tors. theta energy: -29.987 Dist. restrs. and SS energy: 7.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -400.616488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.616488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.608829 (E_RNA) where: Base-Base interactions energy: -289.826 where: short stacking energy: -93.752 Base-Backbone interact. energy: -0.226 local terms energy: -116.556425 where: bonds (distance) C4'-P energy: -21.360 bonds (distance) P-C4' energy: -24.482 flat angles C4'-P-C4' energy: -26.180 flat angles P-C4'-P energy: -13.529 tors. eta vs tors. theta energy: -31.006 Dist. restrs. and SS energy: 5.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -568.958284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.958284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.506316 (E_RNA) where: Base-Base interactions energy: -406.508 where: short stacking energy: -160.572 Base-Backbone interact. energy: -0.002 local terms energy: -162.996422 where: bonds (distance) C4'-P energy: -26.938 bonds (distance) P-C4' energy: -27.565 flat angles C4'-P-C4' energy: -32.508 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -50.462 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: 2, replica: 5 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -556.870990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.870990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.131812 (E_RNA) where: Base-Base interactions energy: -402.537 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.001 local terms energy: -154.593677 where: bonds (distance) C4'-P energy: -23.078 bonds (distance) P-C4' energy: -26.785 flat angles C4'-P-C4' energy: -25.802 flat angles P-C4'-P energy: -27.489 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 0.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -560.640388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.640388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.928652 (E_RNA) where: Base-Base interactions energy: -400.833 where: short stacking energy: -153.225 Base-Backbone interact. energy: -0.001 local terms energy: -160.095085 where: bonds (distance) C4'-P energy: -28.672 bonds (distance) P-C4' energy: -26.178 flat angles C4'-P-C4' energy: -33.136 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -49.123 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -556.408134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.408134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.160393 (E_RNA) where: Base-Base interactions energy: -395.153 where: short stacking energy: -160.732 Base-Backbone interact. energy: -0.044 local terms energy: -161.963287 where: bonds (distance) C4'-P energy: -25.033 bonds (distance) P-C4' energy: -30.736 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -22.902 tors. eta vs tors. theta energy: -52.448 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -554.244963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.244963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.465912 (E_RNA) where: Base-Base interactions energy: -400.679 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.414 local terms energy: -153.373200 where: bonds (distance) C4'-P energy: -26.293 bonds (distance) P-C4' energy: -19.633 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -26.895 tors. eta vs tors. theta energy: -49.655 Dist. restrs. and SS energy: 0.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -525.953608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.953608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.243416 (E_RNA) where: Base-Base interactions energy: -380.097 where: short stacking energy: -142.726 Base-Backbone interact. energy: -0.025 local terms energy: -147.678921 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -23.621 flat angles C4'-P-C4' energy: -29.574 flat angles P-C4'-P energy: -17.769 tors. eta vs tors. theta energy: -49.140 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.557 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -534.446243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.446243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.071743 (E_RNA) where: Base-Base interactions energy: -372.036 where: short stacking energy: -137.331 Base-Backbone interact. energy: -0.005 local terms energy: -163.030690 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -25.242 flat angles C4'-P-C4' energy: -32.701 flat angles P-C4'-P energy: -26.694 tors. eta vs tors. theta energy: -48.921 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: 345 Temperature: 1.250000 Total energy: -447.067507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.067507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.606885 (E_RNA) where: Base-Base interactions energy: -331.635 where: short stacking energy: -107.706 Base-Backbone interact. energy: 1.224 local terms energy: -120.196049 where: bonds (distance) C4'-P energy: -19.343 bonds (distance) P-C4' energy: -20.781 flat angles C4'-P-C4' energy: -24.816 flat angles P-C4'-P energy: -21.441 tors. eta vs tors. theta energy: -33.815 Dist. restrs. and SS energy: 3.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -444.677446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.677446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.494531 (E_RNA) where: Base-Base interactions energy: -330.156 where: short stacking energy: -115.413 Base-Backbone interact. energy: 2.243 local terms energy: -120.581268 where: bonds (distance) C4'-P energy: -11.249 bonds (distance) P-C4' energy: -20.350 flat angles C4'-P-C4' energy: -31.143 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -36.995 Dist. restrs. and SS energy: 3.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -398.688729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.688729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.499679 (E_RNA) where: Base-Base interactions energy: -305.219 where: short stacking energy: -105.080 Base-Backbone interact. energy: 0.280 local terms energy: -100.073967 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -16.267 flat angles C4'-P-C4' energy: -19.683 flat angles P-C4'-P energy: -14.548 tors. eta vs tors. theta energy: -27.118 Dist. restrs. and SS energy: 3.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.513 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -570.541169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.541169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.037792 (E_RNA) where: Base-Base interactions energy: -411.098 where: short stacking energy: -157.301 Base-Backbone interact. energy: -0.001 local terms energy: -159.938716 where: bonds (distance) C4'-P energy: -27.762 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -51.048 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -566.093570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.093570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.531510 (E_RNA) where: Base-Base interactions energy: -393.917 where: short stacking energy: -153.331 Base-Backbone interact. energy: -0.698 local terms energy: -171.916439 where: bonds (distance) C4'-P energy: -30.818 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -34.123 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -49.888 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: 346 Temperature: 1.000000 Total energy: -557.298487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.298487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.558939 (E_RNA) where: Base-Base interactions energy: -394.186 where: short stacking energy: -158.124 Base-Backbone interact. energy: 0.203 local terms energy: -163.575623 where: bonds (distance) C4'-P energy: -30.382 bonds (distance) P-C4' energy: -29.861 flat angles C4'-P-C4' energy: -33.939 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: -52.307 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -553.755415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.755415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.119193 (E_RNA) where: Base-Base interactions energy: -390.980 where: short stacking energy: -151.368 Base-Backbone interact. energy: -0.289 local terms energy: -162.850759 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -29.371 flat angles C4'-P-C4' energy: -33.727 flat angles P-C4'-P energy: -20.787 tors. eta vs tors. theta energy: -50.297 Dist. restrs. and SS energy: 0.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -556.443899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.443899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.858203 (E_RNA) where: Base-Base interactions energy: -391.073 where: short stacking energy: -159.492 Base-Backbone interact. energy: -0.318 local terms energy: -165.805784 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -29.157 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -49.990 Dist. restrs. and SS energy: 0.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.339 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -522.599271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.599271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.823355 (E_RNA) where: Base-Base interactions energy: -367.850 where: short stacking energy: -136.027 Base-Backbone interact. energy: -0.608 local terms energy: -156.008614 where: bonds (distance) C4'-P energy: -30.788 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -30.107 flat angles P-C4'-P energy: -17.112 tors. eta vs tors. theta energy: -48.122 Dist. restrs. and SS energy: 0.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -525.601862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.601862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.780161 (E_RNA) where: Base-Base interactions energy: -386.781 where: short stacking energy: -144.997 Base-Backbone interact. energy: -0.013 local terms energy: -139.986162 where: bonds (distance) C4'-P energy: -23.582 bonds (distance) P-C4' energy: -25.593 flat angles C4'-P-C4' energy: -25.551 flat angles P-C4'-P energy: -16.353 tors. eta vs tors. theta energy: -48.907 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -439.079725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.079725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.389482 (E_RNA) where: Base-Base interactions energy: -325.581 where: short stacking energy: -122.786 Base-Backbone interact. energy: -0.112 local terms energy: -117.696204 where: bonds (distance) C4'-P energy: -20.575 bonds (distance) P-C4' energy: -19.364 flat angles C4'-P-C4' energy: -26.990 flat angles P-C4'-P energy: -18.823 tors. eta vs tors. theta energy: -31.944 Dist. restrs. and SS energy: 4.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -449.332525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.332525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.135344 (E_RNA) where: Base-Base interactions energy: -319.259 where: short stacking energy: -108.269 Base-Backbone interact. energy: 0.578 local terms energy: -131.454207 where: bonds (distance) C4'-P energy: -28.652 bonds (distance) P-C4' energy: -18.494 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -22.627 tors. eta vs tors. theta energy: -37.472 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -427.654607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.654607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.893584 (E_RNA) where: Base-Base interactions energy: -308.532 where: short stacking energy: -102.253 Base-Backbone interact. energy: -0.008 local terms energy: -123.611036 where: bonds (distance) C4'-P energy: -14.932 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -27.548 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -30.430 Dist. restrs. and SS energy: 2.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -576.948098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.948098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.272621 (E_RNA) where: Base-Base interactions energy: -411.054 where: short stacking energy: -161.885 Base-Backbone interact. energy: -0.001 local terms energy: -166.217914 where: bonds (distance) C4'-P energy: -26.778 bonds (distance) P-C4' energy: -27.306 flat angles C4'-P-C4' energy: -33.914 flat angles P-C4'-P energy: -28.687 tors. eta vs tors. theta energy: -49.533 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: 347 Temperature: 0.950000 Total energy: -565.692359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.692359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.995309 (E_RNA) where: Base-Base interactions energy: -405.022 where: short stacking energy: -154.960 Base-Backbone interact. energy: -0.001 local terms energy: -160.972285 where: bonds (distance) C4'-P energy: -22.300 bonds (distance) P-C4' energy: -27.264 flat angles C4'-P-C4' energy: -32.727 flat angles P-C4'-P energy: -26.731 tors. eta vs tors. theta energy: -51.950 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: 3 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -560.671362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.671362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.184593 (E_RNA) where: Base-Base interactions energy: -406.343 where: short stacking energy: -158.024 Base-Backbone interact. energy: -0.001 local terms energy: -154.840414 where: bonds (distance) C4'-P energy: -26.652 bonds (distance) P-C4' energy: -24.827 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -21.665 tors. eta vs tors. theta energy: -52.490 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -556.928233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.928233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.181940 (E_RNA) where: Base-Base interactions energy: -397.692 where: short stacking energy: -153.598 Base-Backbone interact. energy: -0.000 local terms energy: -159.489836 where: bonds (distance) C4'-P energy: -24.994 bonds (distance) P-C4' energy: -26.669 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -24.868 tors. eta vs tors. theta energy: -50.865 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: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -540.081626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.081626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.616153 (E_RNA) where: Base-Base interactions energy: -386.961 where: short stacking energy: -153.020 Base-Backbone interact. energy: -0.002 local terms energy: -153.653224 where: bonds (distance) C4'-P energy: -30.375 bonds (distance) P-C4' energy: -17.551 flat angles C4'-P-C4' energy: -33.293 flat angles P-C4'-P energy: -22.290 tors. eta vs tors. theta energy: -50.144 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: 6, replica: 8 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -528.944699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.944699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.380834 (E_RNA) where: Base-Base interactions energy: -387.600 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.001 local terms energy: -141.780055 where: bonds (distance) C4'-P energy: -21.578 bonds (distance) P-C4' energy: -17.465 flat angles C4'-P-C4' energy: -28.261 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -49.872 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -528.004810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.004810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.227622 (E_RNA) where: Base-Base interactions energy: -392.685 where: short stacking energy: -147.698 Base-Backbone interact. energy: -0.004 local terms energy: -135.539122 where: bonds (distance) C4'-P energy: -20.239 bonds (distance) P-C4' energy: -17.106 flat angles C4'-P-C4' energy: -32.256 flat angles P-C4'-P energy: -17.403 tors. eta vs tors. theta energy: -48.535 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: 10 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -445.317725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.317725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.767853 (E_RNA) where: Base-Base interactions energy: -327.960 where: short stacking energy: -112.392 Base-Backbone interact. energy: -0.642 local terms energy: -123.165905 where: bonds (distance) C4'-P energy: -22.437 bonds (distance) P-C4' energy: -21.337 flat angles C4'-P-C4' energy: -25.824 flat angles P-C4'-P energy: -17.768 tors. eta vs tors. theta energy: -35.799 Dist. restrs. and SS energy: 6.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -438.275284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.275284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.494352 (E_RNA) where: Base-Base interactions energy: -326.764 where: short stacking energy: -123.543 Base-Backbone interact. energy: -1.632 local terms energy: -114.098856 where: bonds (distance) C4'-P energy: -16.401 bonds (distance) P-C4' energy: -14.581 flat angles C4'-P-C4' energy: -25.849 flat angles P-C4'-P energy: -17.137 tors. eta vs tors. theta energy: -40.131 Dist. restrs. and SS energy: 4.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -404.920537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.920537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.416313 (E_RNA) where: Base-Base interactions energy: -288.753 where: short stacking energy: -104.086 Base-Backbone interact. energy: 0.487 local terms energy: -127.149543 where: bonds (distance) C4'-P energy: -26.346 bonds (distance) P-C4' energy: -27.189 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -17.294 tors. eta vs tors. theta energy: -30.840 Dist. restrs. and SS energy: 10.496 (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: 5 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -576.414231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.414231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.922626 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -165.947 Base-Backbone interact. energy: -0.000 local terms energy: -165.142376 where: bonds (distance) C4'-P energy: -27.974 bonds (distance) P-C4' energy: -27.266 flat angles C4'-P-C4' energy: -31.941 flat angles P-C4'-P energy: -25.517 tors. eta vs tors. theta energy: -52.445 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: 4 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -563.188313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.188313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289466 (E_RNA) where: Base-Base interactions energy: -398.110 where: short stacking energy: -152.056 Base-Backbone interact. energy: -0.591 local terms energy: -164.588340 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -26.629 flat angles C4'-P-C4' energy: -33.099 flat angles P-C4'-P energy: -26.741 tors. eta vs tors. theta energy: -50.066 Dist. restrs. and SS energy: 0.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -564.711160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.711160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.146511 (E_RNA) where: Base-Base interactions energy: -401.365 where: short stacking energy: -156.629 Base-Backbone interact. energy: -0.001 local terms energy: -165.056424 where: bonds (distance) C4'-P energy: -23.742 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -24.051 tors. eta vs tors. theta energy: -51.497 Dist. restrs. and SS energy: 0.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.276 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -557.506929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.506929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.748844 (E_RNA) where: Base-Base interactions energy: -396.499 where: short stacking energy: -162.051 Base-Backbone interact. energy: -0.003 local terms energy: -161.246448 where: bonds (distance) C4'-P energy: -22.839 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -23.681 tors. eta vs tors. theta energy: -50.706 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: 348 Temperature: 1.100000 Total energy: -543.184322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.184322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.057369 (E_RNA) where: Base-Base interactions energy: -387.218 where: short stacking energy: -145.615 Base-Backbone interact. energy: -0.125 local terms energy: -157.513462 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -27.717 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -22.825 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.800 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -545.057516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.057516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.138832 (E_RNA) where: Base-Base interactions energy: -396.668 where: short stacking energy: -153.076 Base-Backbone interact. energy: -0.001 local terms energy: -148.469743 where: bonds (distance) C4'-P energy: -22.885 bonds (distance) P-C4' energy: -29.765 flat angles C4'-P-C4' energy: -25.962 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -46.801 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: 7, replica: 1 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -519.805397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.805397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.236940 (E_RNA) where: Base-Base interactions energy: -381.591 where: short stacking energy: -148.548 Base-Backbone interact. energy: -0.003 local terms energy: -138.642539 where: bonds (distance) C4'-P energy: -20.626 bonds (distance) P-C4' energy: -22.897 flat angles C4'-P-C4' energy: -24.485 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: -49.157 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: 10 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -456.267757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.267757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.412033 (E_RNA) where: Base-Base interactions energy: -324.823 where: short stacking energy: -119.685 Base-Backbone interact. energy: 0.054 local terms energy: -134.643309 where: bonds (distance) C4'-P energy: -21.297 bonds (distance) P-C4' energy: -23.879 flat angles C4'-P-C4' energy: -29.254 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -35.209 Dist. restrs. and SS energy: 3.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -442.588575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.588575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.378486 (E_RNA) where: Base-Base interactions energy: -335.837 where: short stacking energy: -122.825 Base-Backbone interact. energy: -0.573 local terms energy: -107.968735 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -19.502 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -12.464 tors. eta vs tors. theta energy: -32.383 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -400.616157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.616157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.381272 (E_RNA) where: Base-Base interactions energy: -291.724 where: short stacking energy: -104.469 Base-Backbone interact. energy: -0.571 local terms energy: -112.086043 where: bonds (distance) C4'-P energy: -26.631 bonds (distance) P-C4' energy: -16.612 flat angles C4'-P-C4' energy: -25.818 flat angles P-C4'-P energy: -11.558 tors. eta vs tors. theta energy: -31.468 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: 1, replica: 5 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -575.751422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.751422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.128169 (E_RNA) where: Base-Base interactions energy: -405.893 where: short stacking energy: -159.314 Base-Backbone interact. energy: -0.001 local terms energy: -170.233757 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -28.518 flat angles C4'-P-C4' energy: -32.799 flat angles P-C4'-P energy: -23.383 tors. eta vs tors. theta energy: -51.668 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -562.586254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.586254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.775784 (E_RNA) where: Base-Base interactions energy: -409.526 where: short stacking energy: -159.460 Base-Backbone interact. energy: -0.001 local terms energy: -153.249491 where: bonds (distance) C4'-P energy: -27.039 bonds (distance) P-C4' energy: -19.660 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -26.565 tors. eta vs tors. theta energy: -48.103 Dist. restrs. and SS energy: 0.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -558.152060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.152060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.661008 (E_RNA) where: Base-Base interactions energy: -392.712 where: short stacking energy: -155.194 Base-Backbone interact. energy: -0.002 local terms energy: -168.656315 where: bonds (distance) C4'-P energy: -22.198 bonds (distance) P-C4' energy: -34.373 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -26.143 tors. eta vs tors. theta energy: -51.652 Dist. restrs. and SS energy: 0.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.709 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -538.860226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.860226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.681456 (E_RNA) where: Base-Base interactions energy: -395.508 where: short stacking energy: -154.392 Base-Backbone interact. energy: -0.125 local terms energy: -144.048003 where: bonds (distance) C4'-P energy: -17.611 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -31.602 flat angles P-C4'-P energy: -22.847 tors. eta vs tors. theta energy: -50.754 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -548.201563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.201563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.667427 (E_RNA) where: Base-Base interactions energy: -398.132 where: short stacking energy: -156.617 Base-Backbone interact. energy: -0.001 local terms energy: -150.534431 where: bonds (distance) C4'-P energy: -23.571 bonds (distance) P-C4' energy: -27.883 flat angles C4'-P-C4' energy: -30.467 flat angles P-C4'-P energy: -20.136 tors. eta vs tors. theta energy: -48.477 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: 6, replica: 1 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -537.227469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.227469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.523492 (E_RNA) where: Base-Base interactions energy: -393.675 where: short stacking energy: -151.448 Base-Backbone interact. energy: -0.005 local terms energy: -143.844145 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -22.268 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -17.088 tors. eta vs tors. theta energy: -46.908 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -528.325448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.325448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.735227 (E_RNA) where: Base-Base interactions energy: -381.676 where: short stacking energy: -146.679 Base-Backbone interact. energy: -0.007 local terms energy: -147.052200 where: bonds (distance) C4'-P energy: -23.689 bonds (distance) P-C4' energy: -23.296 flat angles C4'-P-C4' energy: -31.333 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -442.725413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.725413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.749080 (E_RNA) where: Base-Base interactions energy: -317.318 where: short stacking energy: -115.782 Base-Backbone interact. energy: 0.690 local terms energy: -129.121566 where: bonds (distance) C4'-P energy: -17.656 bonds (distance) P-C4' energy: -28.539 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -16.431 tors. eta vs tors. theta energy: -37.332 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -455.666464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.666464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.176108 (E_RNA) where: Base-Base interactions energy: -337.196 where: short stacking energy: -119.020 Base-Backbone interact. energy: -0.945 local terms energy: -119.034826 where: bonds (distance) C4'-P energy: -15.611 bonds (distance) P-C4' energy: -21.460 flat angles C4'-P-C4' energy: -26.111 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -33.711 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -420.806863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.806863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.911439 (E_RNA) where: Base-Base interactions energy: -311.331 where: short stacking energy: -104.022 Base-Backbone interact. energy: -0.343 local terms energy: -116.238184 where: bonds (distance) C4'-P energy: -25.591 bonds (distance) P-C4' energy: -22.496 flat angles C4'-P-C4' energy: -21.708 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -27.096 Dist. restrs. and SS energy: 7.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -568.123283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.123283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.413634 (E_RNA) where: Base-Base interactions energy: -405.682 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.003 local terms energy: -162.728729 where: bonds (distance) C4'-P energy: -28.212 bonds (distance) P-C4' energy: -26.839 flat angles C4'-P-C4' energy: -35.009 flat angles P-C4'-P energy: -22.192 tors. eta vs tors. theta energy: -50.477 Dist. restrs. and SS energy: 0.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -563.298814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.298814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.807350 (E_RNA) where: Base-Base interactions energy: -399.306 where: short stacking energy: -154.983 Base-Backbone interact. energy: -0.002 local terms energy: -164.499458 where: bonds (distance) C4'-P energy: -26.428 bonds (distance) P-C4' energy: -30.347 flat angles C4'-P-C4' energy: -32.219 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -48.950 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: 3, replica: 8 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -558.555888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.555888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.857924 (E_RNA) where: Base-Base interactions energy: -408.901 where: short stacking energy: -160.295 Base-Backbone interact. energy: -0.001 local terms energy: -150.136400 where: bonds (distance) C4'-P energy: -24.578 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -29.531 flat angles P-C4'-P energy: -22.457 tors. eta vs tors. theta energy: -50.696 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.181 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -547.599071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.599071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.095278 (E_RNA) where: Base-Base interactions energy: -399.315 where: short stacking energy: -157.616 Base-Backbone interact. energy: -0.001 local terms energy: -151.234219 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -29.507 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -15.232 tors. eta vs tors. theta energy: -50.675 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.455 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -533.484258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.484258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.671199 (E_RNA) where: Base-Base interactions energy: -380.204 where: short stacking energy: -145.208 Base-Backbone interact. energy: -0.003 local terms energy: -153.463917 where: bonds (distance) C4'-P energy: -31.169 bonds (distance) P-C4' energy: -23.011 flat angles C4'-P-C4' energy: -27.511 flat angles P-C4'-P energy: -24.540 tors. eta vs tors. theta energy: -47.234 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -545.453004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.453004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.200177 (E_RNA) where: Base-Base interactions energy: -386.716 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.213 local terms energy: -159.271271 where: bonds (distance) C4'-P energy: -24.343 bonds (distance) P-C4' energy: -26.254 flat angles C4'-P-C4' energy: -33.511 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -47.108 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: 7, replica: 9 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -522.481130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.481130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.659282 (E_RNA) where: Base-Base interactions energy: -381.826 where: short stacking energy: -141.485 Base-Backbone interact. energy: -0.589 local terms energy: -140.243777 where: bonds (distance) C4'-P energy: -23.577 bonds (distance) P-C4' energy: -22.525 flat angles C4'-P-C4' energy: -28.219 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -45.932 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -445.220298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.220298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.187274 (E_RNA) where: Base-Base interactions energy: -327.772 where: short stacking energy: -124.011 Base-Backbone interact. energy: 0.989 local terms energy: -121.404741 where: bonds (distance) C4'-P energy: -20.736 bonds (distance) P-C4' energy: -25.135 flat angles C4'-P-C4' energy: -22.420 flat angles P-C4'-P energy: -17.028 tors. eta vs tors. theta energy: -36.086 Dist. restrs. and SS energy: 2.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -452.711014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.711014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.081406 (E_RNA) where: Base-Base interactions energy: -335.941 where: short stacking energy: -123.960 Base-Backbone interact. energy: -0.045 local terms energy: -123.095461 where: bonds (distance) C4'-P energy: -22.786 bonds (distance) P-C4' energy: -18.580 flat angles C4'-P-C4' energy: -22.859 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: -40.057 Dist. restrs. and SS energy: 6.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -372.859773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.859773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.787247 (E_RNA) where: Base-Base interactions energy: -269.979 where: short stacking energy: -103.782 Base-Backbone interact. energy: -0.535 local terms energy: -111.273339 where: bonds (distance) C4'-P energy: -20.803 bonds (distance) P-C4' energy: -18.745 flat angles C4'-P-C4' energy: -27.427 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -571.674967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.674967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.362090 (E_RNA) where: Base-Base interactions energy: -403.740 where: short stacking energy: -151.714 Base-Backbone interact. energy: -0.000 local terms energy: -168.621366 where: bonds (distance) C4'-P energy: -30.134 bonds (distance) P-C4' energy: -25.665 flat angles C4'-P-C4' energy: -36.341 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -52.930 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -565.575176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.575176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.823494 (E_RNA) where: Base-Base interactions energy: -400.506 where: short stacking energy: -154.810 Base-Backbone interact. energy: -0.002 local terms energy: -165.315545 where: bonds (distance) C4'-P energy: -24.530 bonds (distance) P-C4' energy: -32.724 flat angles C4'-P-C4' energy: -32.348 flat angles P-C4'-P energy: -23.128 tors. eta vs tors. theta energy: -52.585 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: 351 Temperature: 1.000000 Total energy: -553.190772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.190772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.279668 (E_RNA) where: Base-Base interactions energy: -399.496 where: short stacking energy: -150.614 Base-Backbone interact. energy: -0.362 local terms energy: -153.421876 where: bonds (distance) C4'-P energy: -28.833 bonds (distance) P-C4' energy: -21.573 flat angles C4'-P-C4' energy: -32.886 flat angles P-C4'-P energy: -20.761 tors. eta vs tors. theta energy: -49.368 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -547.884018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.884018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.411582 (E_RNA) where: Base-Base interactions energy: -397.183 where: short stacking energy: -150.961 Base-Backbone interact. energy: -0.004 local terms energy: -151.224028 where: bonds (distance) C4'-P energy: -23.342 bonds (distance) P-C4' energy: -27.380 flat angles C4'-P-C4' energy: -24.957 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: -50.577 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -526.730673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.730673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.578855 (E_RNA) where: Base-Base interactions energy: -375.979 where: short stacking energy: -142.120 Base-Backbone interact. energy: -0.042 local terms energy: -151.557712 where: bonds (distance) C4'-P energy: -28.945 bonds (distance) P-C4' energy: -21.905 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -21.469 tors. eta vs tors. theta energy: -50.491 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: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -537.663786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.663786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.034852 (E_RNA) where: Base-Base interactions energy: -392.482 where: short stacking energy: -153.349 Base-Backbone interact. energy: -0.012 local terms energy: -145.540907 where: bonds (distance) C4'-P energy: -15.993 bonds (distance) P-C4' energy: -26.980 flat angles C4'-P-C4' energy: -30.288 flat angles P-C4'-P energy: -23.001 tors. eta vs tors. theta energy: -49.279 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -512.400292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.400292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.804304 (E_RNA) where: Base-Base interactions energy: -377.732 where: short stacking energy: -146.964 Base-Backbone interact. energy: -0.002 local terms energy: -135.070013 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -19.923 flat angles C4'-P-C4' energy: -27.527 flat angles P-C4'-P energy: -17.565 tors. eta vs tors. theta energy: -49.641 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -450.868437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.868437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.104443 (E_RNA) where: Base-Base interactions energy: -328.516 where: short stacking energy: -111.916 Base-Backbone interact. energy: -0.936 local terms energy: -123.652435 where: bonds (distance) C4'-P energy: -18.484 bonds (distance) P-C4' energy: -26.890 flat angles C4'-P-C4' energy: -28.457 flat angles P-C4'-P energy: -13.903 tors. eta vs tors. theta energy: -35.919 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: 7 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -430.237142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.237142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.035874 (E_RNA) where: Base-Base interactions energy: -322.589 where: short stacking energy: -107.534 Base-Backbone interact. energy: 2.169 local terms energy: -113.615810 where: bonds (distance) C4'-P energy: -21.077 bonds (distance) P-C4' energy: -15.210 flat angles C4'-P-C4' energy: -26.144 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -350.408994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.408994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.522134 (E_RNA) where: Base-Base interactions energy: -264.391 where: short stacking energy: -88.571 Base-Backbone interact. energy: 3.797 local terms energy: -106.927851 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -24.106 flat angles C4'-P-C4' energy: -23.882 flat angles P-C4'-P energy: -17.395 tors. eta vs tors. theta energy: -23.254 Dist. restrs. and SS energy: 17.113 (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: 8 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -571.278912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.278912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.782789 (E_RNA) where: Base-Base interactions energy: -405.885 where: short stacking energy: -156.684 Base-Backbone interact. energy: -0.000 local terms energy: -165.897001 where: bonds (distance) C4'-P energy: -29.249 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -31.935 flat angles P-C4'-P energy: -26.867 tors. eta vs tors. theta energy: -49.808 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -570.927319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.927319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.342796 (E_RNA) where: Base-Base interactions energy: -404.395 where: short stacking energy: -154.465 Base-Backbone interact. energy: -0.002 local terms energy: -166.945167 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -26.153 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -52.591 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: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -565.682495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.682495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.393096 (E_RNA) where: Base-Base interactions energy: -404.079 where: short stacking energy: -156.170 Base-Backbone interact. energy: -0.008 local terms energy: -162.306164 where: bonds (distance) C4'-P energy: -24.908 bonds (distance) P-C4' energy: -31.106 flat angles C4'-P-C4' energy: -33.124 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -50.407 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: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -552.226266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.226266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.676088 (E_RNA) where: Base-Base interactions energy: -394.153 where: short stacking energy: -152.863 Base-Backbone interact. energy: -0.004 local terms energy: -158.519314 where: bonds (distance) C4'-P energy: -25.918 bonds (distance) P-C4' energy: -32.031 flat angles C4'-P-C4' energy: -26.684 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -49.823 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: 6 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -541.595769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.595769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.332919 (E_RNA) where: Base-Base interactions energy: -392.570 where: short stacking energy: -150.455 Base-Backbone interact. energy: -0.002 local terms energy: -149.761555 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -27.238 flat angles C4'-P-C4' energy: -22.715 flat angles P-C4'-P energy: -25.805 tors. eta vs tors. theta energy: -48.158 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -547.036662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.036662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.734244 (E_RNA) where: Base-Base interactions energy: -392.603 where: short stacking energy: -153.876 Base-Backbone interact. energy: -0.184 local terms energy: -154.947322 where: bonds (distance) C4'-P energy: -22.825 bonds (distance) P-C4' energy: -27.971 flat angles C4'-P-C4' energy: -27.785 flat angles P-C4'-P energy: -26.326 tors. eta vs tors. theta energy: -50.039 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: 7, replica: 9 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -514.731819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.731819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.767046 (E_RNA) where: Base-Base interactions energy: -379.425 where: short stacking energy: -151.934 Base-Backbone interact. energy: -0.286 local terms energy: -136.055923 where: bonds (distance) C4'-P energy: -26.479 bonds (distance) P-C4' energy: -18.205 flat angles C4'-P-C4' energy: -25.009 flat angles P-C4'-P energy: -18.213 tors. eta vs tors. theta energy: -48.149 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -464.178904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.178904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.612065 (E_RNA) where: Base-Base interactions energy: -341.283 where: short stacking energy: -130.887 Base-Backbone interact. energy: 0.918 local terms energy: -126.247272 where: bonds (distance) C4'-P energy: -20.224 bonds (distance) P-C4' energy: -22.089 flat angles C4'-P-C4' energy: -28.119 flat angles P-C4'-P energy: -16.350 tors. eta vs tors. theta energy: -39.467 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -415.469585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.469585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.189950 (E_RNA) where: Base-Base interactions energy: -306.562 where: short stacking energy: -110.543 Base-Backbone interact. energy: -0.101 local terms energy: -115.526762 where: bonds (distance) C4'-P energy: -21.597 bonds (distance) P-C4' energy: -22.556 flat angles C4'-P-C4' energy: -28.881 flat angles P-C4'-P energy: -11.229 tors. eta vs tors. theta energy: -31.264 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -360.257991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.257991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.046315 (E_RNA) where: Base-Base interactions energy: -248.907 where: short stacking energy: -89.331 Base-Backbone interact. energy: -0.866 local terms energy: -119.272935 where: bonds (distance) C4'-P energy: -25.659 bonds (distance) P-C4' energy: -26.292 flat angles C4'-P-C4' energy: -28.978 flat angles P-C4'-P energy: -14.404 tors. eta vs tors. theta energy: -23.940 Dist. restrs. and SS energy: 8.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -572.526688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.526688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.684150 (E_RNA) where: Base-Base interactions energy: -408.253 where: short stacking energy: -156.413 Base-Backbone interact. energy: -0.001 local terms energy: -164.429426 where: bonds (distance) C4'-P energy: -28.676 bonds (distance) P-C4' energy: -29.532 flat angles C4'-P-C4' energy: -31.033 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -51.352 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -564.234039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.234039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.494490 (E_RNA) where: Base-Base interactions energy: -398.754 where: short stacking energy: -156.414 Base-Backbone interact. energy: -0.001 local terms energy: -165.740288 where: bonds (distance) C4'-P energy: -25.321 bonds (distance) P-C4' energy: -30.757 flat angles C4'-P-C4' energy: -31.962 flat angles P-C4'-P energy: -26.542 tors. eta vs tors. theta energy: -51.158 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -555.900910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.900910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.344956 (E_RNA) where: Base-Base interactions energy: -403.331 where: short stacking energy: -158.609 Base-Backbone interact. energy: -0.009 local terms energy: -153.005793 where: bonds (distance) C4'-P energy: -26.509 bonds (distance) P-C4' energy: -25.179 flat angles C4'-P-C4' energy: -31.632 flat angles P-C4'-P energy: -20.640 tors. eta vs tors. theta energy: -49.046 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -562.049992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.049992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.583534 (E_RNA) where: Base-Base interactions energy: -401.583 where: short stacking energy: -158.184 Base-Backbone interact. energy: -0.002 local terms energy: -160.998982 where: bonds (distance) C4'-P energy: -23.709 bonds (distance) P-C4' energy: -27.757 flat angles C4'-P-C4' energy: -35.282 flat angles P-C4'-P energy: -26.191 tors. eta vs tors. theta energy: -48.060 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: 5, replica: 6 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -541.336957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.336957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.823065 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -147.721 Base-Backbone interact. energy: -0.002 local terms energy: -155.613578 where: bonds (distance) C4'-P energy: -27.101 bonds (distance) P-C4' energy: -26.667 flat angles C4'-P-C4' energy: -28.084 flat angles P-C4'-P energy: -24.825 tors. eta vs tors. theta energy: -48.936 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -541.364790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.364790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.645698 (E_RNA) where: Base-Base interactions energy: -394.880 where: short stacking energy: -153.150 Base-Backbone interact. energy: -0.004 local terms energy: -146.761131 where: bonds (distance) C4'-P energy: -23.498 bonds (distance) P-C4' energy: -20.529 flat angles C4'-P-C4' energy: -31.013 flat angles P-C4'-P energy: -20.605 tors. eta vs tors. theta energy: -51.116 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -511.460919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.460919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.187717 (E_RNA) where: Base-Base interactions energy: -379.322 where: short stacking energy: -148.163 Base-Backbone interact. energy: -0.005 local terms energy: -132.860610 where: bonds (distance) C4'-P energy: -24.486 bonds (distance) P-C4' energy: -21.629 flat angles C4'-P-C4' energy: -24.572 flat angles P-C4'-P energy: -18.444 tors. eta vs tors. theta energy: -43.730 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: 8, replica: 10 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -490.717282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.717282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.354043 (E_RNA) where: Base-Base interactions energy: -367.412 where: short stacking energy: -135.342 Base-Backbone interact. energy: 1.248 local terms energy: -125.917435 where: bonds (distance) C4'-P energy: -18.678 bonds (distance) P-C4' energy: -19.552 flat angles C4'-P-C4' energy: -28.998 flat angles P-C4'-P energy: -20.330 tors. eta vs tors. theta energy: -38.359 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.727 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -412.715831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.715831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.655028 (E_RNA) where: Base-Base interactions energy: -302.769 where: short stacking energy: -108.455 Base-Backbone interact. energy: -0.733 local terms energy: -112.153620 where: bonds (distance) C4'-P energy: -18.330 bonds (distance) P-C4' energy: -15.542 flat angles C4'-P-C4' energy: -26.037 flat angles P-C4'-P energy: -17.780 tors. eta vs tors. theta energy: -34.466 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: 10, replica: 2 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -352.729914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.729914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.506441 (E_RNA) where: Base-Base interactions energy: -247.943 where: short stacking energy: -89.183 Base-Backbone interact. energy: -0.325 local terms energy: -116.238431 where: bonds (distance) C4'-P energy: -22.353 bonds (distance) P-C4' energy: -21.095 flat angles C4'-P-C4' energy: -26.212 flat angles P-C4'-P energy: -15.122 tors. eta vs tors. theta energy: -31.455 Dist. restrs. and SS energy: 11.777 (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: 8 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -571.921677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.921677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.147215 (E_RNA) where: Base-Base interactions energy: -402.041 where: short stacking energy: -158.449 Base-Backbone interact. energy: -0.003 local terms energy: -170.103471 where: bonds (distance) C4'-P energy: -33.690 bonds (distance) P-C4' energy: -24.100 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -25.725 tors. eta vs tors. theta energy: -49.655 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: 5 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -563.988233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.988233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.307980 (E_RNA) where: Base-Base interactions energy: -397.731 where: short stacking energy: -151.687 Base-Backbone interact. energy: -0.001 local terms energy: -166.575741 where: bonds (distance) C4'-P energy: -29.492 bonds (distance) P-C4' energy: -32.275 flat angles C4'-P-C4' energy: -32.889 flat angles P-C4'-P energy: -23.042 tors. eta vs tors. theta energy: -48.877 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -560.005752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.005752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.037737 (E_RNA) where: Base-Base interactions energy: -400.084 where: short stacking energy: -151.625 Base-Backbone interact. energy: -0.486 local terms energy: -160.467228 where: bonds (distance) C4'-P energy: -30.000 bonds (distance) P-C4' energy: -24.922 flat angles C4'-P-C4' energy: -28.993 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -49.169 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: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -555.100460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.100460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.850887 (E_RNA) where: Base-Base interactions energy: -395.678 where: short stacking energy: -155.809 Base-Backbone interact. energy: -0.013 local terms energy: -160.160516 where: bonds (distance) C4'-P energy: -29.230 bonds (distance) P-C4' energy: -28.619 flat angles C4'-P-C4' energy: -28.427 flat angles P-C4'-P energy: -22.372 tors. eta vs tors. theta energy: -51.513 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -554.359848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.359848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.806153 (E_RNA) where: Base-Base interactions energy: -399.269 where: short stacking energy: -157.726 Base-Backbone interact. energy: -0.001 local terms energy: -155.536052 where: bonds (distance) C4'-P energy: -27.334 bonds (distance) P-C4' energy: -24.281 flat angles C4'-P-C4' energy: -33.651 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -47.877 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: 6, replica: 6 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -529.814246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.814246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.184894 (E_RNA) where: Base-Base interactions energy: -385.078 where: short stacking energy: -146.756 Base-Backbone interact. energy: -0.004 local terms energy: -145.103349 where: bonds (distance) C4'-P energy: -24.890 bonds (distance) P-C4' energy: -22.235 flat angles C4'-P-C4' energy: -31.055 flat angles P-C4'-P energy: -19.411 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -485.934071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.934071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.245207 (E_RNA) where: Base-Base interactions energy: -348.265 where: short stacking energy: -128.678 Base-Backbone interact. energy: 1.505 local terms energy: -140.484592 where: bonds (distance) C4'-P energy: -21.917 bonds (distance) P-C4' energy: -27.090 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -39.958 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: 8, replica: 9 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -502.432572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.432572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.033262 (E_RNA) where: Base-Base interactions energy: -374.370 where: short stacking energy: -133.191 Base-Backbone interact. energy: -0.017 local terms energy: -128.645621 where: bonds (distance) C4'-P energy: -20.973 bonds (distance) P-C4' energy: -17.123 flat angles C4'-P-C4' energy: -24.882 flat angles P-C4'-P energy: -19.721 tors. eta vs tors. theta energy: -45.946 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: 354 Temperature: 1.300000 Total energy: -418.375886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.375886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.421969 (E_RNA) where: Base-Base interactions energy: -313.322 where: short stacking energy: -115.065 Base-Backbone interact. energy: -0.376 local terms energy: -107.724643 where: bonds (distance) C4'-P energy: -17.126 bonds (distance) P-C4' energy: -21.289 flat angles C4'-P-C4' energy: -18.899 flat angles P-C4'-P energy: -13.527 tors. eta vs tors. theta energy: -36.884 Dist. restrs. and SS energy: 3.046 (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: 2 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -343.898370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.898370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.758511 (E_RNA) where: Base-Base interactions energy: -251.758 where: short stacking energy: -90.976 Base-Backbone interact. energy: 0.132 local terms energy: -103.131923 where: bonds (distance) C4'-P energy: -15.044 bonds (distance) P-C4' energy: -27.339 flat angles C4'-P-C4' energy: -24.748 flat angles P-C4'-P energy: -8.500 tors. eta vs tors. theta energy: -27.501 Dist. restrs. and SS energy: 10.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -566.071214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.071214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.464203 (E_RNA) where: Base-Base interactions energy: -409.712 where: short stacking energy: -158.988 Base-Backbone interact. energy: -0.000 local terms energy: -156.751778 where: bonds (distance) C4'-P energy: -19.479 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -50.230 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -563.729060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.729060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.854508 (E_RNA) where: Base-Base interactions energy: -405.113 where: short stacking energy: -158.994 Base-Backbone interact. energy: -0.002 local terms energy: -158.738888 where: bonds (distance) C4'-P energy: -28.759 bonds (distance) P-C4' energy: -28.864 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -21.252 tors. eta vs tors. theta energy: -50.456 Dist. restrs. and SS energy: 0.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -562.019659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.019659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.389018 (E_RNA) where: Base-Base interactions energy: -404.148 where: short stacking energy: -157.237 Base-Backbone interact. energy: -0.002 local terms energy: -158.238918 where: bonds (distance) C4'-P energy: -19.321 bonds (distance) P-C4' energy: -30.679 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -50.400 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: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -550.380415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.380415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.757040 (E_RNA) where: Base-Base interactions energy: -391.599 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.044 local terms energy: -159.114270 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -31.700 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -50.266 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: 3 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -535.147624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.147624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.865981 (E_RNA) where: Base-Base interactions energy: -391.945 where: short stacking energy: -151.375 Base-Backbone interact. energy: -0.125 local terms energy: -143.795213 where: bonds (distance) C4'-P energy: -29.459 bonds (distance) P-C4' energy: -17.187 flat angles C4'-P-C4' energy: -28.175 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -47.969 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: 6 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -537.136792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.136792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.674559 (E_RNA) where: Base-Base interactions energy: -385.299 where: short stacking energy: -148.739 Base-Backbone interact. energy: -0.001 local terms energy: -152.374549 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -26.275 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: -49.764 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: 7, replica: 10 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -478.701941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.701941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.664325 (E_RNA) where: Base-Base interactions energy: -339.450 where: short stacking energy: -120.092 Base-Backbone interact. energy: -0.490 local terms energy: -141.052128 where: bonds (distance) C4'-P energy: -23.284 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -29.703 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -36.798 Dist. restrs. and SS energy: 1.962 (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: 9 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -503.877391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.877391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.852620 (E_RNA) where: Base-Base interactions energy: -365.495 where: short stacking energy: -132.128 Base-Backbone interact. energy: -0.143 local terms energy: -139.214711 where: bonds (distance) C4'-P energy: -27.142 bonds (distance) P-C4' energy: -19.036 flat angles C4'-P-C4' energy: -29.715 flat angles P-C4'-P energy: -17.635 tors. eta vs tors. theta energy: -45.687 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -429.510636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.510636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.566769 (E_RNA) where: Base-Base interactions energy: -315.557 where: short stacking energy: -114.696 Base-Backbone interact. energy: -0.544 local terms energy: -117.583330 where: bonds (distance) C4'-P energy: -9.134 bonds (distance) P-C4' energy: -27.393 flat angles C4'-P-C4' energy: -28.413 flat angles P-C4'-P energy: -19.267 tors. eta vs tors. theta energy: -33.377 Dist. restrs. and SS energy: 2.056 (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: 2 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -329.285336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.285336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.327219 (E_RNA) where: Base-Base interactions energy: -248.753 where: short stacking energy: -86.274 Base-Backbone interact. energy: -0.214 local terms energy: -90.360286 where: bonds (distance) C4'-P energy: -14.098 bonds (distance) P-C4' energy: -19.768 flat angles C4'-P-C4' energy: -21.433 flat angles P-C4'-P energy: -16.730 tors. eta vs tors. theta energy: -18.331 Dist. restrs. and SS energy: 10.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -566.982180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.982180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.235314 (E_RNA) where: Base-Base interactions energy: -402.213 where: short stacking energy: -157.371 Base-Backbone interact. energy: -0.576 local terms energy: -164.446670 where: bonds (distance) C4'-P energy: -23.275 bonds (distance) P-C4' energy: -29.718 flat angles C4'-P-C4' energy: -32.278 flat angles P-C4'-P energy: -29.251 tors. eta vs tors. theta energy: -49.926 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: 5 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -563.289457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.289457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.700752 (E_RNA) where: Base-Base interactions energy: -403.800 where: short stacking energy: -160.203 Base-Backbone interact. energy: -0.730 local terms energy: -159.170485 where: bonds (distance) C4'-P energy: -26.429 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -30.787 flat angles P-C4'-P energy: -25.250 tors. eta vs tors. theta energy: -51.344 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -556.120927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.120927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.730036 (E_RNA) where: Base-Base interactions energy: -399.620 where: short stacking energy: -155.071 Base-Backbone interact. energy: -0.240 local terms energy: -156.870324 where: bonds (distance) C4'-P energy: -28.390 bonds (distance) P-C4' energy: -24.843 flat angles C4'-P-C4' energy: -31.540 flat angles P-C4'-P energy: -20.339 tors. eta vs tors. theta energy: -51.757 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -564.055913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.055913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.304747 (E_RNA) where: Base-Base interactions energy: -405.916 where: short stacking energy: -157.450 Base-Backbone interact. energy: -0.003 local terms energy: -158.385919 where: bonds (distance) C4'-P energy: -24.598 bonds (distance) P-C4' energy: -27.282 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -23.010 tors. eta vs tors. theta energy: -50.219 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -554.090383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.090383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.456253 (E_RNA) where: Base-Base interactions energy: -397.716 where: short stacking energy: -155.994 Base-Backbone interact. energy: -0.008 local terms energy: -156.733009 where: bonds (distance) C4'-P energy: -26.550 bonds (distance) P-C4' energy: -30.963 flat angles C4'-P-C4' energy: -27.282 flat angles P-C4'-P energy: -21.730 tors. eta vs tors. theta energy: -50.208 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -536.346737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.346737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.097720 (E_RNA) where: Base-Base interactions energy: -386.036 where: short stacking energy: -149.690 Base-Backbone interact. energy: -0.002 local terms energy: -151.059812 where: bonds (distance) C4'-P energy: -16.379 bonds (distance) P-C4' energy: -31.508 flat angles C4'-P-C4' energy: -30.920 flat angles P-C4'-P energy: -22.656 tors. eta vs tors. theta energy: -49.597 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: 7, replica: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -510.132479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.132479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.210728 (E_RNA) where: Base-Base interactions energy: -372.199 where: short stacking energy: -136.927 Base-Backbone interact. energy: -0.090 local terms energy: -139.921948 where: bonds (distance) C4'-P energy: -30.368 bonds (distance) P-C4' energy: -24.717 flat angles C4'-P-C4' energy: -22.887 flat angles P-C4'-P energy: -12.040 tors. eta vs tors. theta energy: -49.910 Dist. restrs. and SS energy: 2.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -472.319326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.319326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.426847 (E_RNA) where: Base-Base interactions energy: -342.655 where: short stacking energy: -116.029 Base-Backbone interact. energy: -1.101 local terms energy: -129.671187 where: bonds (distance) C4'-P energy: -22.218 bonds (distance) P-C4' energy: -31.826 flat angles C4'-P-C4' energy: -21.154 flat angles P-C4'-P energy: -20.555 tors. eta vs tors. theta energy: -33.918 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -443.192373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.192373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.470948 (E_RNA) where: Base-Base interactions energy: -306.341 where: short stacking energy: -116.457 Base-Backbone interact. energy: -0.259 local terms energy: -139.870825 where: bonds (distance) C4'-P energy: -27.059 bonds (distance) P-C4' energy: -27.083 flat angles C4'-P-C4' energy: -33.168 flat angles P-C4'-P energy: -14.534 tors. eta vs tors. theta energy: -38.026 Dist. restrs. and SS energy: 3.279 (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: 2 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -298.453796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.453796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.230897 (E_RNA) where: Base-Base interactions energy: -218.473 where: short stacking energy: -84.946 Base-Backbone interact. energy: 0.936 local terms energy: -97.693733 where: bonds (distance) C4'-P energy: -21.550 bonds (distance) P-C4' energy: -23.832 flat angles C4'-P-C4' energy: -22.268 flat angles P-C4'-P energy: -10.478 tors. eta vs tors. theta energy: -19.566 Dist. restrs. and SS energy: 16.777 (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: 8 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -571.666664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.666664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.049087 (E_RNA) where: Base-Base interactions energy: -411.897 where: short stacking energy: -161.243 Base-Backbone interact. energy: -0.003 local terms energy: -160.148989 where: bonds (distance) C4'-P energy: -24.408 bonds (distance) P-C4' energy: -27.462 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -24.659 tors. eta vs tors. theta energy: -49.817 Dist. restrs. and SS energy: 0.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -561.724770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.724770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.988099 (E_RNA) where: Base-Base interactions energy: -401.251 where: short stacking energy: -155.240 Base-Backbone interact. energy: -0.003 local terms energy: -160.733948 where: bonds (distance) C4'-P energy: -27.724 bonds (distance) P-C4' energy: -28.804 flat angles C4'-P-C4' energy: -33.430 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -48.966 Dist. restrs. and SS energy: 0.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -554.907293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.907293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.159888 (E_RNA) where: Base-Base interactions energy: -397.775 where: short stacking energy: -153.108 Base-Backbone interact. energy: -0.004 local terms energy: -157.380707 where: bonds (distance) C4'-P energy: -27.494 bonds (distance) P-C4' energy: -26.421 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -22.418 tors. eta vs tors. theta energy: -47.812 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -546.365248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.365248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.442572 (E_RNA) where: Base-Base interactions energy: -396.177 where: short stacking energy: -150.126 Base-Backbone interact. energy: -0.042 local terms energy: -151.223867 where: bonds (distance) C4'-P energy: -24.158 bonds (distance) P-C4' energy: -20.903 flat angles C4'-P-C4' energy: -31.057 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -49.308 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -541.097981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.097981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.782897 (E_RNA) where: Base-Base interactions energy: -389.593 where: short stacking energy: -149.073 Base-Backbone interact. energy: -0.001 local terms energy: -152.189411 where: bonds (distance) C4'-P energy: -24.080 bonds (distance) P-C4' energy: -24.329 flat angles C4'-P-C4' energy: -30.622 flat angles P-C4'-P energy: -24.989 tors. eta vs tors. theta energy: -48.170 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: 9 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -531.254603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.254603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.226927 (E_RNA) where: Base-Base interactions energy: -386.078 where: short stacking energy: -154.095 Base-Backbone interact. energy: -0.409 local terms energy: -145.739838 where: bonds (distance) C4'-P energy: -25.864 bonds (distance) P-C4' energy: -21.411 flat angles C4'-P-C4' energy: -30.321 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -47.167 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -526.126709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.126709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.420808 (E_RNA) where: Base-Base interactions energy: -381.661 where: short stacking energy: -147.264 Base-Backbone interact. energy: -0.001 local terms energy: -144.758526 where: bonds (distance) C4'-P energy: -20.910 bonds (distance) P-C4' energy: -27.935 flat angles C4'-P-C4' energy: -26.604 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.703 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: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -438.273006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.273006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.590628 (E_RNA) where: Base-Base interactions energy: -317.078 where: short stacking energy: -116.651 Base-Backbone interact. energy: 0.451 local terms energy: -125.000706 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -23.217 flat angles C4'-P-C4' energy: -30.158 flat angles P-C4'-P energy: -20.127 tors. eta vs tors. theta energy: -32.194 Dist. restrs. and SS energy: 3.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.037 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -462.277182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.277182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.178618 (E_RNA) where: Base-Base interactions energy: -350.853 where: short stacking energy: -123.739 Base-Backbone interact. energy: 0.215 local terms energy: -117.539862 where: bonds (distance) C4'-P energy: -23.584 bonds (distance) P-C4' energy: -18.887 flat angles C4'-P-C4' energy: -23.253 flat angles P-C4'-P energy: -16.841 tors. eta vs tors. theta energy: -34.976 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: 10, replica: 2 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -290.633572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.633572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.627146 (E_RNA) where: Base-Base interactions energy: -202.739 where: short stacking energy: -79.773 Base-Backbone interact. energy: -0.492 local terms energy: -109.395795 where: bonds (distance) C4'-P energy: -25.009 bonds (distance) P-C4' energy: -22.595 flat angles C4'-P-C4' energy: -25.109 flat angles P-C4'-P energy: -18.609 tors. eta vs tors. theta energy: -18.073 Dist. restrs. and SS energy: 21.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -572.819286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.819286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.077970 (E_RNA) where: Base-Base interactions energy: -404.328 where: short stacking energy: -151.744 Base-Backbone interact. energy: -0.000 local terms energy: -168.749880 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -28.113 flat angles C4'-P-C4' energy: -34.488 flat angles P-C4'-P energy: -25.745 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -562.510957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.510957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.164518 (E_RNA) where: Base-Base interactions energy: -400.354 where: short stacking energy: -158.488 Base-Backbone interact. energy: -0.008 local terms energy: -162.802381 where: bonds (distance) C4'-P energy: -27.854 bonds (distance) P-C4' energy: -26.587 flat angles C4'-P-C4' energy: -33.100 flat angles P-C4'-P energy: -25.790 tors. eta vs tors. theta energy: -49.471 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: 3, replica: 1 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -558.138796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.138796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.753880 (E_RNA) where: Base-Base interactions energy: -398.727 where: short stacking energy: -159.389 Base-Backbone interact. energy: -0.001 local terms energy: -160.025794 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -30.742 flat angles C4'-P-C4' energy: -33.485 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -48.299 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -555.203570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.203570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.928169 (E_RNA) where: Base-Base interactions energy: -403.145 where: short stacking energy: -159.785 Base-Backbone interact. energy: -0.290 local terms energy: -152.715297 where: bonds (distance) C4'-P energy: -17.937 bonds (distance) P-C4' energy: -29.409 flat angles C4'-P-C4' energy: -33.259 flat angles P-C4'-P energy: -23.871 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.222 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -541.709435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.709435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.572701 (E_RNA) where: Base-Base interactions energy: -391.499 where: short stacking energy: -148.257 Base-Backbone interact. energy: -0.008 local terms energy: -151.065484 where: bonds (distance) C4'-P energy: -23.648 bonds (distance) P-C4' energy: -21.448 flat angles C4'-P-C4' energy: -29.425 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -49.194 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -535.458655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.458655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.023796 (E_RNA) where: Base-Base interactions energy: -390.082 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.285 local terms energy: -145.656448 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -28.572 flat angles C4'-P-C4' energy: -27.539 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -51.687 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -528.186843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.186843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.900056 (E_RNA) where: Base-Base interactions energy: -392.323 where: short stacking energy: -148.595 Base-Backbone interact. energy: -0.001 local terms energy: -136.575550 where: bonds (distance) C4'-P energy: -14.203 bonds (distance) P-C4' energy: -27.201 flat angles C4'-P-C4' energy: -30.109 flat angles P-C4'-P energy: -18.966 tors. eta vs tors. theta energy: -46.096 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -451.599011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.599011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.784806 (E_RNA) where: Base-Base interactions energy: -333.237 where: short stacking energy: -120.606 Base-Backbone interact. energy: -0.294 local terms energy: -130.253301 where: bonds (distance) C4'-P energy: -20.481 bonds (distance) P-C4' energy: -25.494 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -17.994 tors. eta vs tors. theta energy: -37.918 Dist. restrs. and SS energy: 12.186 (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: 2 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -315.919638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.919638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.682554 (E_RNA) where: Base-Base interactions energy: -225.033 where: short stacking energy: -74.673 Base-Backbone interact. energy: -0.463 local terms energy: -109.186248 where: bonds (distance) C4'-P energy: -19.784 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -22.040 flat angles P-C4'-P energy: -14.413 tors. eta vs tors. theta energy: -25.422 Dist. restrs. and SS energy: 18.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -457.724398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.724398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.090969 (E_RNA) where: Base-Base interactions energy: -340.126 where: short stacking energy: -119.789 Base-Backbone interact. energy: -0.283 local terms energy: -121.681582 where: bonds (distance) C4'-P energy: -21.354 bonds (distance) P-C4' energy: -23.238 flat angles C4'-P-C4' energy: -22.421 flat angles P-C4'-P energy: -17.151 tors. eta vs tors. theta energy: -37.518 Dist. restrs. and SS energy: 4.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -583.223714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.413837 (E_RNA) where: Base-Base interactions energy: -414.296 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.000 local terms energy: -169.117373 where: bonds (distance) C4'-P energy: -28.487 bonds (distance) P-C4' energy: -31.805 flat angles C4'-P-C4' energy: -31.705 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -51.585 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: 1 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -564.377667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.377667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.508302 (E_RNA) where: Base-Base interactions energy: -402.103 where: short stacking energy: -160.607 Base-Backbone interact. energy: 0.907 local terms energy: -164.312248 where: bonds (distance) C4'-P energy: -28.044 bonds (distance) P-C4' energy: -28.233 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -50.203 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -564.136568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.136568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.318914 (E_RNA) where: Base-Base interactions energy: -401.038 where: short stacking energy: -153.278 Base-Backbone interact. energy: -0.007 local terms energy: -163.274242 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -29.271 flat angles C4'-P-C4' energy: -34.119 flat angles P-C4'-P energy: -22.979 tors. eta vs tors. theta energy: -53.265 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -543.630330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.630330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.813123 (E_RNA) where: Base-Base interactions energy: -392.432 where: short stacking energy: -147.750 Base-Backbone interact. energy: -0.010 local terms energy: -151.370677 where: bonds (distance) C4'-P energy: -28.500 bonds (distance) P-C4' energy: -23.820 flat angles C4'-P-C4' energy: -28.999 flat angles P-C4'-P energy: -22.582 tors. eta vs tors. theta energy: -47.470 Dist. restrs. and SS energy: 0.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -546.169661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.169661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.625090 (E_RNA) where: Base-Base interactions energy: -393.070 where: short stacking energy: -157.236 Base-Backbone interact. energy: -0.042 local terms energy: -153.884040 where: bonds (distance) C4'-P energy: -20.621 bonds (distance) P-C4' energy: -29.675 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.274 tors. eta vs tors. theta energy: -48.424 Dist. restrs. and SS energy: 0.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.370 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -518.526245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.526245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.827385 (E_RNA) where: Base-Base interactions energy: -379.631 where: short stacking energy: -142.888 Base-Backbone interact. energy: -0.043 local terms energy: -140.153740 where: bonds (distance) C4'-P energy: -18.480 bonds (distance) P-C4' energy: -28.856 flat angles C4'-P-C4' energy: -23.446 flat angles P-C4'-P energy: -19.913 tors. eta vs tors. theta energy: -49.458 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -526.114007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.114007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.829177 (E_RNA) where: Base-Base interactions energy: -374.107 where: short stacking energy: -146.913 Base-Backbone interact. energy: -0.001 local terms energy: -152.721306 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.325 flat angles P-C4'-P energy: -19.260 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -435.888264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.888264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.613617 (E_RNA) where: Base-Base interactions energy: -327.841 where: short stacking energy: -112.162 Base-Backbone interact. energy: -0.229 local terms energy: -114.544278 where: bonds (distance) C4'-P energy: -16.986 bonds (distance) P-C4' energy: -22.775 flat angles C4'-P-C4' energy: -23.885 flat angles P-C4'-P energy: -16.333 tors. eta vs tors. theta energy: -34.566 Dist. restrs. and SS energy: 6.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -319.847864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.847864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.523912 (E_RNA) where: Base-Base interactions energy: -236.035 where: short stacking energy: -83.569 Base-Backbone interact. energy: -0.624 local terms energy: -108.864321 where: bonds (distance) C4'-P energy: -21.152 bonds (distance) P-C4' energy: -28.573 flat angles C4'-P-C4' energy: -23.875 flat angles P-C4'-P energy: -13.889 tors. eta vs tors. theta energy: -21.376 Dist. restrs. and SS energy: 25.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -445.616622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.616622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.869908 (E_RNA) where: Base-Base interactions energy: -318.007 where: short stacking energy: -119.051 Base-Backbone interact. energy: -0.632 local terms energy: -131.230573 where: bonds (distance) C4'-P energy: -26.946 bonds (distance) P-C4' energy: -23.864 flat angles C4'-P-C4' energy: -29.818 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -36.784 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: 1 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -560.984036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.984036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.301844 (E_RNA) where: Base-Base interactions energy: -396.658 where: short stacking energy: -149.421 Base-Backbone interact. energy: -0.013 local terms energy: -164.630819 where: bonds (distance) C4'-P energy: -26.453 bonds (distance) P-C4' energy: -32.236 flat angles C4'-P-C4' energy: -32.452 flat angles P-C4'-P energy: -24.267 tors. eta vs tors. theta energy: -49.223 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: 5 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -556.578148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.578148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.139892 (E_RNA) where: Base-Base interactions energy: -402.445 where: short stacking energy: -153.809 Base-Backbone interact. energy: -0.007 local terms energy: -154.687660 where: bonds (distance) C4'-P energy: -22.683 bonds (distance) P-C4' energy: -27.725 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -23.236 tors. eta vs tors. theta energy: -50.627 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: 3, replica: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -560.046272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.046272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.156357 (E_RNA) where: Base-Base interactions energy: -391.499 where: short stacking energy: -149.964 Base-Backbone interact. energy: -0.047 local terms energy: -168.610171 where: bonds (distance) C4'-P energy: -29.376 bonds (distance) P-C4' energy: -31.879 flat angles C4'-P-C4' energy: -33.602 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -48.827 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: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -553.288530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.288530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.612192 (E_RNA) where: Base-Base interactions energy: -397.702 where: short stacking energy: -155.514 Base-Backbone interact. energy: -0.074 local terms energy: -155.835484 where: bonds (distance) C4'-P energy: -21.296 bonds (distance) P-C4' energy: -25.568 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -25.241 tors. eta vs tors. theta energy: -50.414 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: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -557.738996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.738996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.205470 (E_RNA) where: Base-Base interactions energy: -403.738 where: short stacking energy: -162.474 Base-Backbone interact. energy: -0.001 local terms energy: -154.466426 where: bonds (distance) C4'-P energy: -20.494 bonds (distance) P-C4' energy: -30.267 flat angles C4'-P-C4' energy: -32.837 flat angles P-C4'-P energy: -20.377 tors. eta vs tors. theta energy: -50.492 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: 6, replica: 9 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -534.635891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.635891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.389807 (E_RNA) where: Base-Base interactions energy: -386.853 where: short stacking energy: -147.820 Base-Backbone interact. energy: -0.057 local terms energy: -148.479495 where: bonds (distance) C4'-P energy: -15.653 bonds (distance) P-C4' energy: -29.710 flat angles C4'-P-C4' energy: -31.708 flat angles P-C4'-P energy: -20.900 tors. eta vs tors. theta energy: -50.508 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: 360 Temperature: 1.200000 Total energy: -458.649651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.649651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.577008 (E_RNA) where: Base-Base interactions energy: -338.485 where: short stacking energy: -117.037 Base-Backbone interact. energy: -0.072 local terms energy: -123.020301 where: bonds (distance) C4'-P energy: -17.614 bonds (distance) P-C4' energy: -24.543 flat angles C4'-P-C4' energy: -30.094 flat angles P-C4'-P energy: -16.854 tors. eta vs tors. theta energy: -33.914 Dist. restrs. and SS energy: 2.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -528.687750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.687750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.484528 (E_RNA) where: Base-Base interactions energy: -376.027 where: short stacking energy: -144.500 Base-Backbone interact. energy: -0.001 local terms energy: -153.457212 where: bonds (distance) C4'-P energy: -31.099 bonds (distance) P-C4' energy: -23.150 flat angles C4'-P-C4' energy: -32.938 flat angles P-C4'-P energy: -18.183 tors. eta vs tors. theta energy: -48.086 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -447.338246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.338246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.939278 (E_RNA) where: Base-Base interactions energy: -336.128 where: short stacking energy: -111.505 Base-Backbone interact. energy: -0.467 local terms energy: -113.343437 where: bonds (distance) C4'-P energy: -19.905 bonds (distance) P-C4' energy: -17.038 flat angles C4'-P-C4' energy: -23.987 flat angles P-C4'-P energy: -14.437 tors. eta vs tors. theta energy: -37.976 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -336.209129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.209129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.806831 (E_RNA) where: Base-Base interactions energy: -233.570 where: short stacking energy: -87.822 Base-Backbone interact. energy: -0.139 local terms energy: -118.098013 where: bonds (distance) C4'-P energy: -18.594 bonds (distance) P-C4' energy: -28.551 flat angles C4'-P-C4' energy: -23.676 flat angles P-C4'-P energy: -16.417 tors. eta vs tors. theta energy: -30.860 Dist. restrs. and SS energy: 15.598 (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: 1 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -567.287798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.287798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.628547 (E_RNA) where: Base-Base interactions energy: -402.339 where: short stacking energy: -157.769 Base-Backbone interact. energy: 0.138 local terms energy: -165.426999 where: bonds (distance) C4'-P energy: -33.091 bonds (distance) P-C4' energy: -21.709 flat angles C4'-P-C4' energy: -32.647 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -51.337 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: 8 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -561.037525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.037525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.354467 (E_RNA) where: Base-Base interactions energy: -395.328 where: short stacking energy: -147.843 Base-Backbone interact. energy: -0.001 local terms energy: -166.025974 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -25.737 flat angles C4'-P-C4' energy: -32.546 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -50.704 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -557.644971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.644971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.251289 (E_RNA) where: Base-Base interactions energy: -393.452 where: short stacking energy: -149.328 Base-Backbone interact. energy: -0.002 local terms energy: -164.797457 where: bonds (distance) C4'-P energy: -33.310 bonds (distance) P-C4' energy: -28.843 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: -50.262 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: 4, replica: 6 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -555.422312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.422312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.594862 (E_RNA) where: Base-Base interactions energy: -405.518 where: short stacking energy: -157.502 Base-Backbone interact. energy: -0.042 local terms energy: -151.168388 where: bonds (distance) C4'-P energy: -22.459 bonds (distance) P-C4' energy: -26.556 flat angles C4'-P-C4' energy: -28.477 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -48.227 Dist. restrs. and SS energy: 0.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.133 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -542.870039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.870039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.257191 (E_RNA) where: Base-Base interactions energy: -387.454 where: short stacking energy: -143.709 Base-Backbone interact. energy: -0.492 local terms energy: -155.311227 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -24.800 flat angles C4'-P-C4' energy: -31.401 flat angles P-C4'-P energy: -25.793 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -527.111872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.111872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.507735 (E_RNA) where: Base-Base interactions energy: -382.893 where: short stacking energy: -141.392 Base-Backbone interact. energy: -0.001 local terms energy: -144.614064 where: bonds (distance) C4'-P energy: -22.939 bonds (distance) P-C4' energy: -24.618 flat angles C4'-P-C4' energy: -30.519 flat angles P-C4'-P energy: -19.179 tors. eta vs tors. theta energy: -47.359 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -456.606913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.606913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.496398 (E_RNA) where: Base-Base interactions energy: -324.421 where: short stacking energy: -116.781 Base-Backbone interact. energy: -0.535 local terms energy: -133.540565 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -25.138 flat angles C4'-P-C4' energy: -27.939 flat angles P-C4'-P energy: -18.086 tors. eta vs tors. theta energy: -33.298 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -524.288646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.288646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.769587 (E_RNA) where: Base-Base interactions energy: -370.236 where: short stacking energy: -136.800 Base-Backbone interact. energy: -0.018 local terms energy: -154.515730 where: bonds (distance) C4'-P energy: -29.765 bonds (distance) P-C4' energy: -26.307 flat angles C4'-P-C4' energy: -30.114 flat angles P-C4'-P energy: -20.949 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -452.686966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.686966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.122152 (E_RNA) where: Base-Base interactions energy: -330.495 where: short stacking energy: -108.900 Base-Backbone interact. energy: -0.146 local terms energy: -126.481623 where: bonds (distance) C4'-P energy: -29.299 bonds (distance) P-C4' energy: -21.177 flat angles C4'-P-C4' energy: -23.391 flat angles P-C4'-P energy: -18.650 tors. eta vs tors. theta energy: -33.963 Dist. restrs. and SS energy: 4.435 (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: 2 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -341.308941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.308941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.964916 (E_RNA) where: Base-Base interactions energy: -244.408 where: short stacking energy: -84.888 Base-Backbone interact. energy: 3.071 local terms energy: -108.627841 where: bonds (distance) C4'-P energy: -19.925 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -23.791 flat angles P-C4'-P energy: -17.690 tors. eta vs tors. theta energy: -28.344 Dist. restrs. and SS energy: 8.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -574.270772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.270772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.778184 (E_RNA) where: Base-Base interactions energy: -402.912 where: short stacking energy: -156.313 Base-Backbone interact. energy: -0.000 local terms energy: -171.866220 where: bonds (distance) C4'-P energy: -29.399 bonds (distance) P-C4' energy: -29.961 flat angles C4'-P-C4' energy: -35.053 flat angles P-C4'-P energy: -24.621 tors. eta vs tors. theta energy: -52.832 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: 2, replica: 8 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -560.697409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.697409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.395938 (E_RNA) where: Base-Base interactions energy: -397.529 where: short stacking energy: -151.035 Base-Backbone interact. energy: -0.003 local terms energy: -163.864037 where: bonds (distance) C4'-P energy: -31.503 bonds (distance) P-C4' energy: -23.636 flat angles C4'-P-C4' energy: -31.237 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -51.406 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: 3, replica: 5 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -556.068159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.068159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.717588 (E_RNA) where: Base-Base interactions energy: -394.345 where: short stacking energy: -153.014 Base-Backbone interact. energy: -0.002 local terms energy: -162.370716 where: bonds (distance) C4'-P energy: -30.809 bonds (distance) P-C4' energy: -27.904 flat angles C4'-P-C4' energy: -29.815 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -51.120 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -551.505717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.505717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.162007 (E_RNA) where: Base-Base interactions energy: -402.383 where: short stacking energy: -160.952 Base-Backbone interact. energy: -0.000 local terms energy: -149.778886 where: bonds (distance) C4'-P energy: -21.965 bonds (distance) P-C4' energy: -21.401 flat angles C4'-P-C4' energy: -32.214 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -539.144314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.144314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.618508 (E_RNA) where: Base-Base interactions energy: -391.995 where: short stacking energy: -149.408 Base-Backbone interact. energy: -0.002 local terms energy: -147.621449 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -16.575 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -49.062 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -533.811842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.811842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.931633 (E_RNA) where: Base-Base interactions energy: -383.403 where: short stacking energy: -149.973 Base-Backbone interact. energy: -0.002 local terms energy: -150.527029 where: bonds (distance) C4'-P energy: -28.563 bonds (distance) P-C4' energy: -22.685 flat angles C4'-P-C4' energy: -23.580 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -50.199 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: 7, replica: 3 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -529.660767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.660767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.159363 (E_RNA) where: Base-Base interactions energy: -377.177 where: short stacking energy: -145.215 Base-Backbone interact. energy: -0.003 local terms energy: -152.978640 where: bonds (distance) C4'-P energy: -25.619 bonds (distance) P-C4' energy: -22.502 flat angles C4'-P-C4' energy: -33.575 flat angles P-C4'-P energy: -21.810 tors. eta vs tors. theta energy: -49.474 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -457.271201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.271201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.764571 (E_RNA) where: Base-Base interactions energy: -334.488 where: short stacking energy: -123.687 Base-Backbone interact. energy: 0.520 local terms energy: -125.796861 where: bonds (distance) C4'-P energy: -16.088 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -27.076 flat angles P-C4'-P energy: -20.653 tors. eta vs tors. theta energy: -36.145 Dist. restrs. and SS energy: 2.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -455.508958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.508958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.290551 (E_RNA) where: Base-Base interactions energy: -330.031 where: short stacking energy: -122.178 Base-Backbone interact. energy: 0.864 local terms energy: -132.123457 where: bonds (distance) C4'-P energy: -19.123 bonds (distance) P-C4' energy: -29.896 flat angles C4'-P-C4' energy: -30.246 flat angles P-C4'-P energy: -15.396 tors. eta vs tors. theta energy: -37.462 Dist. restrs. and SS energy: 5.782 (S_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: 362 Temperature: 1.350000 Total energy: -364.781983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.781983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.885533 (E_RNA) where: Base-Base interactions energy: -266.956 where: short stacking energy: -77.373 Base-Backbone interact. energy: -0.937 local terms energy: -108.992017 where: bonds (distance) C4'-P energy: -22.587 bonds (distance) P-C4' energy: -25.252 flat angles C4'-P-C4' energy: -26.435 flat angles P-C4'-P energy: -6.577 tors. eta vs tors. theta energy: -28.142 Dist. restrs. and SS energy: 12.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -572.474755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.474755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.663275 (E_RNA) where: Base-Base interactions energy: -408.785 where: short stacking energy: -156.970 Base-Backbone interact. energy: -0.122 local terms energy: -163.756888 where: bonds (distance) C4'-P energy: -23.415 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -33.165 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -51.625 Dist. restrs. and SS energy: 0.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -556.770508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.770508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.751088 (E_RNA) where: Base-Base interactions energy: -403.491 where: short stacking energy: -159.953 Base-Backbone interact. energy: -0.010 local terms energy: -154.250107 where: bonds (distance) C4'-P energy: -27.132 bonds (distance) P-C4' energy: -26.648 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -18.107 tors. eta vs tors. theta energy: -49.777 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -564.552350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.552350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.967017 (E_RNA) where: Base-Base interactions energy: -399.239 where: short stacking energy: -152.702 Base-Backbone interact. energy: -0.008 local terms energy: -165.720041 where: bonds (distance) C4'-P energy: -26.441 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -32.794 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -50.471 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -561.116296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.116296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.657916 (E_RNA) where: Base-Base interactions energy: -402.088 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.002 local terms energy: -159.568399 where: bonds (distance) C4'-P energy: -28.784 bonds (distance) P-C4' energy: -25.411 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: -49.347 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -538.114684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.114684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.603490 (E_RNA) where: Base-Base interactions energy: -388.048 where: short stacking energy: -145.218 Base-Backbone interact. energy: -0.001 local terms energy: -150.554384 where: bonds (distance) C4'-P energy: -25.523 bonds (distance) P-C4' energy: -26.527 flat angles C4'-P-C4' energy: -26.438 flat angles P-C4'-P energy: -22.052 tors. eta vs tors. theta energy: -50.014 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: 6, replica: 3 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -538.306468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.306468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.658673 (E_RNA) where: Base-Base interactions energy: -384.906 where: short stacking energy: -148.148 Base-Backbone interact. energy: -0.007 local terms energy: -153.745417 where: bonds (distance) C4'-P energy: -25.957 bonds (distance) P-C4' energy: -21.820 flat angles C4'-P-C4' energy: -33.191 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -48.779 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -521.385714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.385714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.980851 (E_RNA) where: Base-Base interactions energy: -385.262 where: short stacking energy: -146.567 Base-Backbone interact. energy: -0.089 local terms energy: -136.629510 where: bonds (distance) C4'-P energy: -22.039 bonds (distance) P-C4' energy: -20.802 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -45.966 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -474.598858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.598858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.284048 (E_RNA) where: Base-Base interactions energy: -349.335 where: short stacking energy: -129.109 Base-Backbone interact. energy: -0.919 local terms energy: -126.030273 where: bonds (distance) C4'-P energy: -16.774 bonds (distance) P-C4' energy: -27.996 flat angles C4'-P-C4' energy: -28.244 flat angles P-C4'-P energy: -17.595 tors. eta vs tors. theta energy: -35.421 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: 9, replica: 7 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -447.297594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.297594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.987593 (E_RNA) where: Base-Base interactions energy: -320.059 where: short stacking energy: -115.037 Base-Backbone interact. energy: -0.193 local terms energy: -130.232318 where: bonds (distance) C4'-P energy: -26.827 bonds (distance) P-C4' energy: -23.681 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -17.447 tors. eta vs tors. theta energy: -37.476 Dist. restrs. and SS energy: 1.690 (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: 2 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -345.407771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.407771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.383742 (E_RNA) where: Base-Base interactions energy: -276.705 where: short stacking energy: -98.691 Base-Backbone interact. energy: 1.096 local terms energy: -80.774938 where: bonds (distance) C4'-P energy: -23.110 bonds (distance) P-C4' energy: -9.392 flat angles C4'-P-C4' energy: -19.350 flat angles P-C4'-P energy: -4.574 tors. eta vs tors. theta energy: -24.349 Dist. restrs. and SS energy: 10.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -570.668647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.668647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.012738 (E_RNA) where: Base-Base interactions energy: -410.388 where: short stacking energy: -162.861 Base-Backbone interact. energy: -0.001 local terms energy: -160.624170 where: bonds (distance) C4'-P energy: -26.704 bonds (distance) P-C4' energy: -23.632 flat angles C4'-P-C4' energy: -33.519 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -50.256 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: 5 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -565.294441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.294441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.763795 (E_RNA) where: Base-Base interactions energy: -404.270 where: short stacking energy: -158.254 Base-Backbone interact. energy: -0.001 local terms energy: -161.493024 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -28.935 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -24.743 tors. eta vs tors. theta energy: -49.588 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -564.150726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.150726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.494594 (E_RNA) where: Base-Base interactions energy: -399.995 where: short stacking energy: -151.037 Base-Backbone interact. energy: -0.001 local terms energy: -164.498311 where: bonds (distance) C4'-P energy: -24.492 bonds (distance) P-C4' energy: -33.737 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -50.250 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -551.505849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.505849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.061161 (E_RNA) where: Base-Base interactions energy: -398.541 where: short stacking energy: -152.919 Base-Backbone interact. energy: -0.011 local terms energy: -153.509053 where: bonds (distance) C4'-P energy: -22.811 bonds (distance) P-C4' energy: -21.600 flat angles C4'-P-C4' energy: -33.167 flat angles P-C4'-P energy: -24.060 tors. eta vs tors. theta energy: -51.871 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -538.056196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.056196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.063556 (E_RNA) where: Base-Base interactions energy: -386.778 where: short stacking energy: -155.219 Base-Backbone interact. energy: -0.034 local terms energy: -152.388223 where: bonds (distance) C4'-P energy: -24.847 bonds (distance) P-C4' energy: -29.917 flat angles C4'-P-C4' energy: -30.248 flat angles P-C4'-P energy: -20.664 tors. eta vs tors. theta energy: -46.712 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.137 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -538.582504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.582504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.836104 (E_RNA) where: Base-Base interactions energy: -381.594 where: short stacking energy: -147.377 Base-Backbone interact. energy: -0.002 local terms energy: -157.840890 where: bonds (distance) C4'-P energy: -28.603 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -21.871 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.601 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -480.241033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.241033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.205332 (E_RNA) where: Base-Base interactions energy: -351.271 where: short stacking energy: -127.881 Base-Backbone interact. energy: -0.488 local terms energy: -131.445876 where: bonds (distance) C4'-P energy: -23.379 bonds (distance) P-C4' energy: -20.485 flat angles C4'-P-C4' energy: -26.153 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -38.223 Dist. restrs. and SS energy: 2.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -518.899705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.899705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.603908 (E_RNA) where: Base-Base interactions energy: -391.248 where: short stacking energy: -147.279 Base-Backbone interact. energy: -0.002 local terms energy: -128.353637 where: bonds (distance) C4'-P energy: -20.153 bonds (distance) P-C4' energy: -20.524 flat angles C4'-P-C4' energy: -25.160 flat angles P-C4'-P energy: -14.897 tors. eta vs tors. theta energy: -47.619 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: 7 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -471.608442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.608442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.961873 (E_RNA) where: Base-Base interactions energy: -343.301 where: short stacking energy: -123.840 Base-Backbone interact. energy: -0.390 local terms energy: -133.365480 where: bonds (distance) C4'-P energy: -27.339 bonds (distance) P-C4' energy: -22.919 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -17.806 tors. eta vs tors. theta energy: -39.608 Dist. restrs. and SS energy: 4.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.095 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -320.455923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.455923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.839420 (E_RNA) where: Base-Base interactions energy: -228.684 where: short stacking energy: -75.813 Base-Backbone interact. energy: 0.978 local terms energy: -100.133219 where: bonds (distance) C4'-P energy: -8.610 bonds (distance) P-C4' energy: -29.906 flat angles C4'-P-C4' energy: -26.537 flat angles P-C4'-P energy: -12.536 tors. eta vs tors. theta energy: -22.544 Dist. restrs. and SS energy: 7.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -563.016127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.016127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.400016 (E_RNA) where: Base-Base interactions energy: -393.823 where: short stacking energy: -152.412 Base-Backbone interact. energy: -0.004 local terms energy: -169.573000 where: bonds (distance) C4'-P energy: -30.748 bonds (distance) P-C4' energy: -31.080 flat angles C4'-P-C4' energy: -30.892 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.692 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -567.640688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.640688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.944577 (E_RNA) where: Base-Base interactions energy: -401.501 where: short stacking energy: -155.137 Base-Backbone interact. energy: -0.005 local terms energy: -166.439074 where: bonds (distance) C4'-P energy: -28.111 bonds (distance) P-C4' energy: -28.927 flat angles C4'-P-C4' energy: -34.236 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -50.146 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -554.483773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.483773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.788009 (E_RNA) where: Base-Base interactions energy: -401.854 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.006 local terms energy: -152.928052 where: bonds (distance) C4'-P energy: -24.222 bonds (distance) P-C4' energy: -24.854 flat angles C4'-P-C4' energy: -29.657 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -48.422 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 365 Temperature: 1.050000 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: -558.595039 (E_RNA) where: Base-Base interactions energy: -398.841 where: short stacking energy: -158.256 Base-Backbone interact. energy: -0.013 local terms energy: -159.740661 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -25.677 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: -50.053 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -543.409877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.409877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.018140 (E_RNA) where: Base-Base interactions energy: -401.245 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.192 local terms energy: -143.842629 where: bonds (distance) C4'-P energy: -21.367 bonds (distance) P-C4' energy: -18.854 flat angles C4'-P-C4' energy: -27.550 flat angles P-C4'-P energy: -25.829 tors. eta vs tors. theta energy: -50.243 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.261 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -538.182420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.182420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.858119 (E_RNA) where: Base-Base interactions energy: -392.344 where: short stacking energy: -148.389 Base-Backbone interact. energy: -0.010 local terms energy: -146.504291 where: bonds (distance) C4'-P energy: -22.401 bonds (distance) P-C4' energy: -21.657 flat angles C4'-P-C4' energy: -30.526 flat angles P-C4'-P energy: -22.982 tors. eta vs tors. theta energy: -48.938 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -474.541479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.541479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.667559 (E_RNA) where: Base-Base interactions energy: -341.820 where: short stacking energy: -120.226 Base-Backbone interact. energy: -1.456 local terms energy: -132.391767 where: bonds (distance) C4'-P energy: -21.754 bonds (distance) P-C4' energy: -26.930 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -18.496 tors. eta vs tors. theta energy: -39.898 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -518.053386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.053386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.942086 (E_RNA) where: Base-Base interactions energy: -370.902 where: short stacking energy: -141.161 Base-Backbone interact. energy: -0.245 local terms energy: -147.794714 where: bonds (distance) C4'-P energy: -27.717 bonds (distance) P-C4' energy: -20.792 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -22.165 tors. eta vs tors. theta energy: -47.215 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: 9, replica: 7 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -450.021020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.021020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.641534 (E_RNA) where: Base-Base interactions energy: -339.283 where: short stacking energy: -122.643 Base-Backbone interact. energy: 1.409 local terms energy: -112.767936 where: bonds (distance) C4'-P energy: -16.253 bonds (distance) P-C4' energy: -19.044 flat angles C4'-P-C4' energy: -21.547 flat angles P-C4'-P energy: -17.427 tors. eta vs tors. theta energy: -38.497 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -327.252414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.252414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.463035 (E_RNA) where: Base-Base interactions energy: -231.814 where: short stacking energy: -73.942 Base-Backbone interact. energy: 0.118 local terms energy: -107.120284 where: bonds (distance) C4'-P energy: -22.024 bonds (distance) P-C4' energy: -27.771 flat angles C4'-P-C4' energy: -21.214 flat angles P-C4'-P energy: -13.714 tors. eta vs tors. theta energy: -22.396 Dist. restrs. and SS energy: 11.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.353 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -578.915387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.915387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.024831 (E_RNA) where: Base-Base interactions energy: -416.212 where: short stacking energy: -165.674 Base-Backbone interact. energy: -0.001 local terms energy: -162.812038 where: bonds (distance) C4'-P energy: -30.415 bonds (distance) P-C4' energy: -25.620 flat angles C4'-P-C4' energy: -34.482 flat angles P-C4'-P energy: -23.726 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -553.196139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.196139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.609428 (E_RNA) where: Base-Base interactions energy: -394.785 where: short stacking energy: -148.958 Base-Backbone interact. energy: 0.682 local terms energy: -159.506265 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -24.927 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -51.238 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -557.182155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.182155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.509893 (E_RNA) where: Base-Base interactions energy: -398.578 where: short stacking energy: -153.624 Base-Backbone interact. energy: -0.001 local terms energy: -158.930933 where: bonds (distance) C4'-P energy: -24.895 bonds (distance) P-C4' energy: -27.481 flat angles C4'-P-C4' energy: -29.216 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -48.881 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: 5 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -542.536486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.536486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.093160 (E_RNA) where: Base-Base interactions energy: -398.983 where: short stacking energy: -153.164 Base-Backbone interact. energy: -0.042 local terms energy: -144.068148 where: bonds (distance) C4'-P energy: -23.617 bonds (distance) P-C4' energy: -21.041 flat angles C4'-P-C4' energy: -30.310 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -50.245 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: 5, replica: 6 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -542.498832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.498832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.842123 (E_RNA) where: Base-Base interactions energy: -390.817 where: short stacking energy: -144.234 Base-Backbone interact. energy: -0.009 local terms energy: -153.440666 where: bonds (distance) C4'-P energy: -29.581 bonds (distance) P-C4' energy: -30.339 flat angles C4'-P-C4' energy: -24.175 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -47.778 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.425 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -527.775428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.775428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.156342 (E_RNA) where: Base-Base interactions energy: -380.465 where: short stacking energy: -145.593 Base-Backbone interact. energy: -0.001 local terms energy: -148.873404 where: bonds (distance) C4'-P energy: -24.493 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -29.649 flat angles P-C4'-P energy: -25.272 tors. eta vs tors. theta energy: -46.439 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.183 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -526.833287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.833287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.616418 (E_RNA) where: Base-Base interactions energy: -369.659 where: short stacking energy: -144.324 Base-Backbone interact. energy: -0.005 local terms energy: -157.952526 where: bonds (distance) C4'-P energy: -28.698 bonds (distance) P-C4' energy: -28.544 flat angles C4'-P-C4' energy: -29.742 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -47.524 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -470.142425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.142425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.355845 (E_RNA) where: Base-Base interactions energy: -344.237 where: short stacking energy: -127.182 Base-Backbone interact. energy: -0.767 local terms energy: -127.352176 where: bonds (distance) C4'-P energy: -17.686 bonds (distance) P-C4' energy: -21.080 flat angles C4'-P-C4' energy: -28.421 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 2.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -452.276660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.276660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.566202 (E_RNA) where: Base-Base interactions energy: -325.242 where: short stacking energy: -116.551 Base-Backbone interact. energy: -0.219 local terms energy: -129.105330 where: bonds (distance) C4'-P energy: -21.111 bonds (distance) P-C4' energy: -27.052 flat angles C4'-P-C4' energy: -23.218 flat angles P-C4'-P energy: -19.554 tors. eta vs tors. theta energy: -38.171 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -315.934790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.934790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.168914 (E_RNA) where: Base-Base interactions energy: -234.019 where: short stacking energy: -70.280 Base-Backbone interact. energy: 0.241 local terms energy: -93.391823 where: bonds (distance) C4'-P energy: -23.136 bonds (distance) P-C4' energy: -15.564 flat angles C4'-P-C4' energy: -22.889 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -17.849 Dist. restrs. and SS energy: 11.234 (S_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: -576.334827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.334827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.373621 (E_RNA) where: Base-Base interactions energy: -404.806 where: short stacking energy: -155.050 Base-Backbone interact. energy: -0.001 local terms energy: -171.567209 where: bonds (distance) C4'-P energy: -29.115 bonds (distance) P-C4' energy: -32.077 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -23.552 tors. eta vs tors. theta energy: -52.248 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -555.187010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.187010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.350774 (E_RNA) where: Base-Base interactions energy: -399.872 where: short stacking energy: -151.307 Base-Backbone interact. energy: -0.013 local terms energy: -155.464940 where: bonds (distance) C4'-P energy: -27.098 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -26.916 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -48.169 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -562.193138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.193138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.585183 (E_RNA) where: Base-Base interactions energy: -404.174 where: short stacking energy: -160.658 Base-Backbone interact. energy: -0.005 local terms energy: -158.406777 where: bonds (distance) C4'-P energy: -26.578 bonds (distance) P-C4' energy: -28.626 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -52.150 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: 6 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -554.854216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.854216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.250877 (E_RNA) where: Base-Base interactions energy: -395.141 where: short stacking energy: -151.456 Base-Backbone interact. energy: -0.007 local terms energy: -160.103014 where: bonds (distance) C4'-P energy: -25.800 bonds (distance) P-C4' energy: -26.465 flat angles C4'-P-C4' energy: -31.603 flat angles P-C4'-P energy: -24.873 tors. eta vs tors. theta energy: -51.362 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -551.492254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.492254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.842543 (E_RNA) where: Base-Base interactions energy: -391.725 where: short stacking energy: -149.984 Base-Backbone interact. energy: -0.595 local terms energy: -159.523297 where: bonds (distance) C4'-P energy: -27.038 bonds (distance) P-C4' energy: -27.885 flat angles C4'-P-C4' energy: -31.833 flat angles P-C4'-P energy: -23.040 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -534.051549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.051549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.489090 (E_RNA) where: Base-Base interactions energy: -391.084 where: short stacking energy: -148.252 Base-Backbone interact. energy: 0.542 local terms energy: -143.947469 where: bonds (distance) C4'-P energy: -20.588 bonds (distance) P-C4' energy: -22.600 flat angles C4'-P-C4' energy: -32.137 flat angles P-C4'-P energy: -20.302 tors. eta vs tors. theta energy: -48.320 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -526.502640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.502640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.966363 (E_RNA) where: Base-Base interactions energy: -385.137 where: short stacking energy: -146.463 Base-Backbone interact. energy: 1.017 local terms energy: -142.846871 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -25.614 flat angles C4'-P-C4' energy: -23.849 flat angles P-C4'-P energy: -16.530 tors. eta vs tors. theta energy: -45.022 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -482.180504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.180504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.766166 (E_RNA) where: Base-Base interactions energy: -353.893 where: short stacking energy: -124.254 Base-Backbone interact. energy: -0.644 local terms energy: -129.229848 where: bonds (distance) C4'-P energy: -22.639 bonds (distance) P-C4' energy: -26.226 flat angles C4'-P-C4' energy: -25.185 flat angles P-C4'-P energy: -14.370 tors. eta vs tors. theta energy: -40.811 Dist. restrs. and SS energy: 1.586 (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: 7 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -467.545095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.545095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.025648 (E_RNA) where: Base-Base interactions energy: -348.309 where: short stacking energy: -124.639 Base-Backbone interact. energy: 1.117 local terms energy: -120.833293 where: bonds (distance) C4'-P energy: -12.249 bonds (distance) P-C4' energy: -21.371 flat angles C4'-P-C4' energy: -26.644 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -36.773 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -321.000422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.000422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.036086 (E_RNA) where: Base-Base interactions energy: -236.648 where: short stacking energy: -76.644 Base-Backbone interact. energy: 0.076 local terms energy: -95.464275 where: bonds (distance) C4'-P energy: -21.122 bonds (distance) P-C4' energy: -22.332 flat angles C4'-P-C4' energy: -25.364 flat angles P-C4'-P energy: -10.244 tors. eta vs tors. theta energy: -16.403 Dist. restrs. and SS energy: 11.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -565.270778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.270778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.490470 (E_RNA) where: Base-Base interactions energy: -404.895 where: short stacking energy: -158.975 Base-Backbone interact. energy: -0.000 local terms energy: -160.595348 where: bonds (distance) C4'-P energy: -31.997 bonds (distance) P-C4' energy: -29.679 flat angles C4'-P-C4' energy: -29.764 flat angles P-C4'-P energy: -19.369 tors. eta vs tors. theta energy: -49.786 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: 368 Temperature: 0.950000 Total energy: -564.474401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.474401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.669501 (E_RNA) where: Base-Base interactions energy: -400.671 where: short stacking energy: -158.799 Base-Backbone interact. energy: -0.006 local terms energy: -163.992479 where: bonds (distance) C4'-P energy: -26.024 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -25.658 tors. eta vs tors. theta energy: -50.584 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: 4 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -563.141178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.141178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.425439 (E_RNA) where: Base-Base interactions energy: -402.828 where: short stacking energy: -157.689 Base-Backbone interact. energy: -0.002 local terms energy: -160.595116 where: bonds (distance) C4'-P energy: -26.210 bonds (distance) P-C4' energy: -29.732 flat angles C4'-P-C4' energy: -30.588 flat angles P-C4'-P energy: -22.986 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 0.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -548.071382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.071382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.210534 (E_RNA) where: Base-Base interactions energy: -391.263 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.401 local terms energy: -157.546343 where: bonds (distance) C4'-P energy: -26.306 bonds (distance) P-C4' energy: -22.814 flat angles C4'-P-C4' energy: -33.423 flat angles P-C4'-P energy: -23.746 tors. eta vs tors. theta energy: -51.258 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: 5 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -549.146741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.146741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.553651 (E_RNA) where: Base-Base interactions energy: -384.638 where: short stacking energy: -142.677 Base-Backbone interact. energy: -0.002 local terms energy: -164.914100 where: bonds (distance) C4'-P energy: -25.911 bonds (distance) P-C4' energy: -30.242 flat angles C4'-P-C4' energy: -33.618 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -50.384 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -533.639108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.639108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.054451 (E_RNA) where: Base-Base interactions energy: -382.736 where: short stacking energy: -144.644 Base-Backbone interact. energy: -0.041 local terms energy: -151.277628 where: bonds (distance) C4'-P energy: -23.286 bonds (distance) P-C4' energy: -24.120 flat angles C4'-P-C4' energy: -30.438 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -517.573424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.573424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.023888 (E_RNA) where: Base-Base interactions energy: -386.784 where: short stacking energy: -146.945 Base-Backbone interact. energy: -0.006 local terms energy: -131.234627 where: bonds (distance) C4'-P energy: -24.270 bonds (distance) P-C4' energy: -23.708 flat angles C4'-P-C4' energy: -16.725 flat angles P-C4'-P energy: -16.983 tors. eta vs tors. theta energy: -49.549 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -456.377595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.377595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.378626 (E_RNA) where: Base-Base interactions energy: -323.376 where: short stacking energy: -116.371 Base-Backbone interact. energy: -1.162 local terms energy: -133.840393 where: bonds (distance) C4'-P energy: -17.488 bonds (distance) P-C4' energy: -21.163 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -22.118 tors. eta vs tors. theta energy: -39.502 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: 9, replica: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -457.121711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.121711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.516709 (E_RNA) where: Base-Base interactions energy: -346.528 where: short stacking energy: -129.910 Base-Backbone interact. energy: 0.795 local terms energy: -115.783875 where: bonds (distance) C4'-P energy: -20.435 bonds (distance) P-C4' energy: -17.850 flat angles C4'-P-C4' energy: -20.526 flat angles P-C4'-P energy: -19.173 tors. eta vs tors. theta energy: -37.801 Dist. restrs. and SS energy: 4.395 (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: 2 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -318.235124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.235124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.666999 (E_RNA) where: Base-Base interactions energy: -241.044 where: short stacking energy: -72.817 Base-Backbone interact. energy: -1.085 local terms energy: -97.537693 where: bonds (distance) C4'-P energy: -14.166 bonds (distance) P-C4' energy: -24.410 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -10.051 tors. eta vs tors. theta energy: -22.193 Dist. restrs. and SS energy: 21.432 (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: 1 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -567.353404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.353404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.632960 (E_RNA) where: Base-Base interactions energy: -402.104 where: short stacking energy: -156.561 Base-Backbone interact. energy: -0.001 local terms energy: -165.527395 where: bonds (distance) C4'-P energy: -27.949 bonds (distance) P-C4' energy: -24.291 flat angles C4'-P-C4' energy: -32.445 flat angles P-C4'-P energy: -28.128 tors. eta vs tors. theta energy: -52.714 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -564.351060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.351060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.431153 (E_RNA) where: Base-Base interactions energy: -404.288 where: short stacking energy: -152.603 Base-Backbone interact. energy: -0.239 local terms energy: -159.903867 where: bonds (distance) C4'-P energy: -28.041 bonds (distance) P-C4' energy: -28.862 flat angles C4'-P-C4' energy: -27.481 flat angles P-C4'-P energy: -25.620 tors. eta vs tors. theta energy: -49.899 Dist. restrs. and SS energy: 0.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -552.406186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.406186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.611147 (E_RNA) where: Base-Base interactions energy: -391.956 where: short stacking energy: -152.295 Base-Backbone interact. energy: -0.045 local terms energy: -160.610760 where: bonds (distance) C4'-P energy: -21.857 bonds (distance) P-C4' energy: -30.599 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -52.470 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -547.160232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.160232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.390026 (E_RNA) where: Base-Base interactions energy: -388.975 where: short stacking energy: -148.398 Base-Backbone interact. energy: -0.001 local terms energy: -158.468777 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -32.249 flat angles C4'-P-C4' energy: -30.854 flat angles P-C4'-P energy: -21.078 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.054 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -546.688378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.688378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.786141 (E_RNA) where: Base-Base interactions energy: -401.506 where: short stacking energy: -158.669 Base-Backbone interact. energy: -0.002 local terms energy: -145.278623 where: bonds (distance) C4'-P energy: -22.009 bonds (distance) P-C4' energy: -27.252 flat angles C4'-P-C4' energy: -23.735 flat angles P-C4'-P energy: -22.727 tors. eta vs tors. theta energy: -49.556 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: 3 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -532.556643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.556643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.644295 (E_RNA) where: Base-Base interactions energy: -392.453 where: short stacking energy: -148.157 Base-Backbone interact. energy: -0.031 local terms energy: -140.160171 where: bonds (distance) C4'-P energy: -17.844 bonds (distance) P-C4' energy: -22.063 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -20.967 tors. eta vs tors. theta energy: -46.249 Dist. restrs. and SS energy: 0.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -525.300275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.300275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.565495 (E_RNA) where: Base-Base interactions energy: -379.409 where: short stacking energy: -145.454 Base-Backbone interact. energy: -0.283 local terms energy: -145.873462 where: bonds (distance) C4'-P energy: -20.617 bonds (distance) P-C4' energy: -31.306 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.438 tors. eta vs tors. theta energy: -48.860 Dist. restrs. and SS energy: 0.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -466.479938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.479938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.946361 (E_RNA) where: Base-Base interactions energy: -338.424 where: short stacking energy: -124.591 Base-Backbone interact. energy: -1.454 local terms energy: -129.067495 where: bonds (distance) C4'-P energy: -16.484 bonds (distance) P-C4' energy: -27.021 flat angles C4'-P-C4' energy: -31.083 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -37.344 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: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -450.495276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.495276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.390310 (E_RNA) where: Base-Base interactions energy: -343.910 where: short stacking energy: -122.133 Base-Backbone interact. energy: -0.941 local terms energy: -107.539781 where: bonds (distance) C4'-P energy: -10.321 bonds (distance) P-C4' energy: -20.924 flat angles C4'-P-C4' energy: -22.013 flat angles P-C4'-P energy: -17.351 tors. eta vs tors. theta energy: -36.931 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -287.525491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.525491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.323255 (E_RNA) where: Base-Base interactions energy: -205.584 where: short stacking energy: -53.724 Base-Backbone interact. energy: -0.310 local terms energy: -95.429305 where: bonds (distance) C4'-P energy: -33.636 bonds (distance) P-C4' energy: -26.428 flat angles C4'-P-C4' energy: -16.636 flat angles P-C4'-P energy: -1.868 tors. eta vs tors. theta energy: -16.862 Dist. restrs. and SS energy: 13.798 (S_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: -563.752570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.752570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.864928 (E_RNA) where: Base-Base interactions energy: -406.383 where: short stacking energy: -152.805 Base-Backbone interact. energy: -0.005 local terms energy: -157.477031 where: bonds (distance) C4'-P energy: -25.012 bonds (distance) P-C4' energy: -27.321 flat angles C4'-P-C4' energy: -29.208 flat angles P-C4'-P energy: -24.729 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 0.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -562.122894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.122894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.426702 (E_RNA) where: Base-Base interactions energy: -403.462 where: short stacking energy: -155.501 Base-Backbone interact. energy: -0.412 local terms energy: -158.553100 where: bonds (distance) C4'-P energy: -23.680 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -49.040 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -555.887143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.887143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.242160 (E_RNA) where: Base-Base interactions energy: -395.402 where: short stacking energy: -152.284 Base-Backbone interact. energy: -0.124 local terms energy: -160.716014 where: bonds (distance) C4'-P energy: -24.284 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -32.499 flat angles P-C4'-P energy: -22.722 tors. eta vs tors. theta energy: -49.540 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: 4, replica: 5 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -549.767975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.767975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.079972 (E_RNA) where: Base-Base interactions energy: -395.348 where: short stacking energy: -156.041 Base-Backbone interact. energy: -0.239 local terms energy: -154.493048 where: bonds (distance) C4'-P energy: -24.579 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: -48.390 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: 6 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -542.951977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.951977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.367537 (E_RNA) where: Base-Base interactions energy: -387.205 where: short stacking energy: -148.582 Base-Backbone interact. energy: -0.132 local terms energy: -156.030073 where: bonds (distance) C4'-P energy: -24.238 bonds (distance) P-C4' energy: -28.416 flat angles C4'-P-C4' energy: -33.460 flat angles P-C4'-P energy: -20.280 tors. eta vs tors. theta energy: -49.637 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -529.157218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.157218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.815661 (E_RNA) where: Base-Base interactions energy: -386.689 where: short stacking energy: -146.231 Base-Backbone interact. energy: -0.004 local terms energy: -143.123255 where: bonds (distance) C4'-P energy: -25.112 bonds (distance) P-C4' energy: -25.161 flat angles C4'-P-C4' energy: -22.407 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -530.037055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.037055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.010832 (E_RNA) where: Base-Base interactions energy: -377.692 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.002 local terms energy: -153.316408 where: bonds (distance) C4'-P energy: -21.219 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -49.871 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -480.908199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.908199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.685019 (E_RNA) where: Base-Base interactions energy: -344.802 where: short stacking energy: -119.166 Base-Backbone interact. energy: 0.850 local terms energy: -137.732928 where: bonds (distance) C4'-P energy: -25.301 bonds (distance) P-C4' energy: -26.300 flat angles C4'-P-C4' energy: -27.044 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -438.915299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.915299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.696355 (E_RNA) where: Base-Base interactions energy: -323.288 where: short stacking energy: -120.160 Base-Backbone interact. energy: 1.971 local terms energy: -121.379454 where: bonds (distance) C4'-P energy: -21.619 bonds (distance) P-C4' energy: -20.271 flat angles C4'-P-C4' energy: -29.994 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: -32.071 Dist. restrs. and SS energy: 3.781 (S_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: 370 Temperature: 1.350000 Total energy: -269.697749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.697749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.807243 (E_RNA) where: Base-Base interactions energy: -181.169 where: short stacking energy: -52.012 Base-Backbone interact. energy: -0.293 local terms energy: -101.345724 where: bonds (distance) C4'-P energy: -14.793 bonds (distance) P-C4' energy: -25.631 flat angles C4'-P-C4' energy: -20.496 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -21.785 Dist. restrs. and SS energy: 13.109 (S_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: -568.835733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.835733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.092660 (E_RNA) where: Base-Base interactions energy: -409.727 where: short stacking energy: -155.442 Base-Backbone interact. energy: -0.001 local terms energy: -159.364734 where: bonds (distance) C4'-P energy: -28.425 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -19.773 tors. eta vs tors. theta energy: -50.625 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -567.164248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.164248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.327513 (E_RNA) where: Base-Base interactions energy: -404.431 where: short stacking energy: -151.767 Base-Backbone interact. energy: -0.002 local terms energy: -162.893681 where: bonds (distance) C4'-P energy: -27.630 bonds (distance) P-C4' energy: -26.882 flat angles C4'-P-C4' energy: -32.753 flat angles P-C4'-P energy: -25.883 tors. eta vs tors. theta energy: -49.746 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -555.415931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.415931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.769858 (E_RNA) where: Base-Base interactions energy: -400.424 where: short stacking energy: -149.399 Base-Backbone interact. energy: -0.160 local terms energy: -155.186324 where: bonds (distance) C4'-P energy: -23.896 bonds (distance) P-C4' energy: -30.508 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -50.050 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -547.196559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.196559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.733737 (E_RNA) where: Base-Base interactions energy: -383.836 where: short stacking energy: -148.641 Base-Backbone interact. energy: -0.041 local terms energy: -163.856567 where: bonds (distance) C4'-P energy: -29.505 bonds (distance) P-C4' energy: -25.612 flat angles C4'-P-C4' energy: -33.833 flat angles P-C4'-P energy: -24.456 tors. eta vs tors. theta energy: -50.452 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: 5, replica: 6 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -547.148889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.148889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.464432 (E_RNA) where: Base-Base interactions energy: -392.823 where: short stacking energy: -151.885 Base-Backbone interact. energy: -0.167 local terms energy: -154.474429 where: bonds (distance) C4'-P energy: -27.490 bonds (distance) P-C4' energy: -26.609 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -48.266 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -540.428204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.428204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.938797 (E_RNA) where: Base-Base interactions energy: -382.547 where: short stacking energy: -146.629 Base-Backbone interact. energy: -0.000 local terms energy: -158.642656 where: bonds (distance) C4'-P energy: -26.405 bonds (distance) P-C4' energy: -25.835 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -23.682 tors. eta vs tors. theta energy: -49.645 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.251 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -531.359616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.359616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.894914 (E_RNA) where: Base-Base interactions energy: -381.889 where: short stacking energy: -149.316 Base-Backbone interact. energy: -0.005 local terms energy: -150.590805 where: bonds (distance) C4'-P energy: -23.700 bonds (distance) P-C4' energy: -27.866 flat angles C4'-P-C4' energy: -28.051 flat angles P-C4'-P energy: -22.365 tors. eta vs tors. theta energy: -48.608 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.590 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -466.835967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.835967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.754956 (E_RNA) where: Base-Base interactions energy: -338.628 where: short stacking energy: -117.591 Base-Backbone interact. energy: 0.516 local terms energy: -131.642975 where: bonds (distance) C4'-P energy: -27.661 bonds (distance) P-C4' energy: -21.762 flat angles C4'-P-C4' energy: -29.460 flat angles P-C4'-P energy: -15.470 tors. eta vs tors. theta energy: -37.290 Dist. restrs. and SS energy: 2.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -455.553158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.553158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.603952 (E_RNA) where: Base-Base interactions energy: -331.231 where: short stacking energy: -123.009 Base-Backbone interact. energy: 1.713 local terms energy: -128.085969 where: bonds (distance) C4'-P energy: -21.436 bonds (distance) P-C4' energy: -23.318 flat angles C4'-P-C4' energy: -28.260 flat angles P-C4'-P energy: -18.831 tors. eta vs tors. theta energy: -36.240 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: 10, replica: 2 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -302.412373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.412373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.559412 (E_RNA) where: Base-Base interactions energy: -225.739 where: short stacking energy: -74.438 Base-Backbone interact. energy: -0.342 local terms energy: -89.477955 where: bonds (distance) C4'-P energy: -19.808 bonds (distance) P-C4' energy: -20.225 flat angles C4'-P-C4' energy: -18.011 flat angles P-C4'-P energy: -12.647 tors. eta vs tors. theta energy: -18.788 Dist. restrs. and SS energy: 13.147 (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: 372 Temperature: 0.900000 Total energy: -572.943239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.943239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.843439 (E_RNA) where: Base-Base interactions energy: -407.326 where: short stacking energy: -155.743 Base-Backbone interact. energy: -0.002 local terms energy: -166.515313 where: bonds (distance) C4'-P energy: -32.337 bonds (distance) P-C4' energy: -26.523 flat angles C4'-P-C4' energy: -31.901 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -49.889 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -559.748961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.748961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.017225 (E_RNA) where: Base-Base interactions energy: -397.191 where: short stacking energy: -150.249 Base-Backbone interact. energy: -0.001 local terms energy: -162.825415 where: bonds (distance) C4'-P energy: -28.573 bonds (distance) P-C4' energy: -25.786 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -26.972 tors. eta vs tors. theta energy: -49.848 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -561.117924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.117924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.495894 (E_RNA) where: Base-Base interactions energy: -396.372 where: short stacking energy: -163.254 Base-Backbone interact. energy: -0.123 local terms energy: -165.001271 where: bonds (distance) C4'-P energy: -26.448 bonds (distance) P-C4' energy: -31.333 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -51.654 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: 372 Temperature: 1.050000 Total energy: -548.305222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.305222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.962349 (E_RNA) where: Base-Base interactions energy: -393.118 where: short stacking energy: -154.525 Base-Backbone interact. energy: -0.008 local terms energy: -155.836557 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -29.978 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -536.927291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.927291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.531980 (E_RNA) where: Base-Base interactions energy: -384.321 where: short stacking energy: -149.081 Base-Backbone interact. energy: -0.006 local terms energy: -153.205501 where: bonds (distance) C4'-P energy: -25.986 bonds (distance) P-C4' energy: -27.712 flat angles C4'-P-C4' energy: -30.354 flat angles P-C4'-P energy: -21.627 tors. eta vs tors. theta energy: -47.527 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -540.026094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.026094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.474529 (E_RNA) where: Base-Base interactions energy: -389.391 where: short stacking energy: -147.653 Base-Backbone interact. energy: -0.002 local terms energy: -151.081378 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -22.647 flat angles C4'-P-C4' energy: -25.494 flat angles P-C4'-P energy: -25.381 tors. eta vs tors. theta energy: -49.146 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -526.539314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.539314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.018136 (E_RNA) where: Base-Base interactions energy: -382.843 where: short stacking energy: -150.470 Base-Backbone interact. energy: -0.005 local terms energy: -144.170012 where: bonds (distance) C4'-P energy: -22.040 bonds (distance) P-C4' energy: -28.117 flat angles C4'-P-C4' energy: -25.750 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -48.035 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -470.391966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.391966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.225065 (E_RNA) where: Base-Base interactions energy: -344.428 where: short stacking energy: -125.737 Base-Backbone interact. energy: -0.078 local terms energy: -131.719053 where: bonds (distance) C4'-P energy: -24.341 bonds (distance) P-C4' energy: -26.443 flat angles C4'-P-C4' energy: -29.586 flat angles P-C4'-P energy: -16.258 tors. eta vs tors. theta energy: -35.091 Dist. restrs. and SS energy: 5.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -460.354564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.354564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.202643 (E_RNA) where: Base-Base interactions energy: -340.883 where: short stacking energy: -113.372 Base-Backbone interact. energy: -0.427 local terms energy: -121.892276 where: bonds (distance) C4'-P energy: -21.465 bonds (distance) P-C4' energy: -14.022 flat angles C4'-P-C4' energy: -26.054 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -41.530 Dist. restrs. and SS energy: 2.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -344.114785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.114785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.650045 (E_RNA) where: Base-Base interactions energy: -251.368 where: short stacking energy: -86.696 Base-Backbone interact. energy: 1.503 local terms energy: -104.060526 where: bonds (distance) C4'-P energy: -17.092 bonds (distance) P-C4' energy: -24.391 flat angles C4'-P-C4' energy: -20.422 flat angles P-C4'-P energy: -17.575 tors. eta vs tors. theta energy: -24.580 Dist. restrs. and SS energy: 9.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.276 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -571.374772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.374772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.993607 (E_RNA) where: Base-Base interactions energy: -403.721 where: short stacking energy: -157.511 Base-Backbone interact. energy: -0.011 local terms energy: -168.261312 where: bonds (distance) C4'-P energy: -29.573 bonds (distance) P-C4' energy: -27.946 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -26.643 tors. eta vs tors. theta energy: -51.677 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -570.447069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.447069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.950625 (E_RNA) where: Base-Base interactions energy: -401.593 where: short stacking energy: -154.224 Base-Backbone interact. energy: -0.005 local terms energy: -169.353152 where: bonds (distance) C4'-P energy: -29.874 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -32.282 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -49.499 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: 5 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -567.031441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.031441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.491575 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -156.064 Base-Backbone interact. energy: -0.124 local terms energy: -161.667079 where: bonds (distance) C4'-P energy: -29.135 bonds (distance) P-C4' energy: -29.068 flat angles C4'-P-C4' energy: -31.736 flat angles P-C4'-P energy: -21.633 tors. eta vs tors. theta energy: -50.095 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -551.651632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.651632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.904282 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.006 local terms energy: -161.497602 where: bonds (distance) C4'-P energy: -30.366 bonds (distance) P-C4' energy: -25.301 flat angles C4'-P-C4' energy: -32.301 flat angles P-C4'-P energy: -24.985 tors. eta vs tors. theta energy: -48.544 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -536.241223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.241223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.836684 (E_RNA) where: Base-Base interactions energy: -385.616 where: short stacking energy: -146.604 Base-Backbone interact. energy: -0.075 local terms energy: -151.145672 where: bonds (distance) C4'-P energy: -27.170 bonds (distance) P-C4' energy: -26.507 flat angles C4'-P-C4' energy: -30.016 flat angles P-C4'-P energy: -18.659 tors. eta vs tors. theta energy: -48.794 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: 6, replica: 9 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -529.651719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.651719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.481209 (E_RNA) where: Base-Base interactions energy: -384.685 where: short stacking energy: -147.727 Base-Backbone interact. energy: -0.052 local terms energy: -145.744341 where: bonds (distance) C4'-P energy: -22.712 bonds (distance) P-C4' energy: -25.198 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -48.381 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: 7, replica: 6 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -528.310102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.310102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.636047 (E_RNA) where: Base-Base interactions energy: -383.903 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.001 local terms energy: -144.732337 where: bonds (distance) C4'-P energy: -20.521 bonds (distance) P-C4' energy: -20.722 flat angles C4'-P-C4' energy: -29.623 flat angles P-C4'-P energy: -24.223 tors. eta vs tors. theta energy: -49.643 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -448.378841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.378841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.742827 (E_RNA) where: Base-Base interactions energy: -340.779 where: short stacking energy: -124.232 Base-Backbone interact. energy: -0.146 local terms energy: -110.817371 where: bonds (distance) C4'-P energy: -9.096 bonds (distance) P-C4' energy: -16.476 flat angles C4'-P-C4' energy: -24.698 flat angles P-C4'-P energy: -21.003 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 3.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -450.182516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.182516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.696135 (E_RNA) where: Base-Base interactions energy: -347.351 where: short stacking energy: -127.011 Base-Backbone interact. energy: -0.254 local terms energy: -107.091038 where: bonds (distance) C4'-P energy: -17.607 bonds (distance) P-C4' energy: -19.282 flat angles C4'-P-C4' energy: -24.515 flat angles P-C4'-P energy: -9.666 tors. eta vs tors. theta energy: -36.022 Dist. restrs. and SS energy: 4.514 (S_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: 373 Temperature: 1.350000 Total energy: -327.444753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.444753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.374161 (E_RNA) where: Base-Base interactions energy: -240.121 where: short stacking energy: -70.972 Base-Backbone interact. energy: 1.518 local terms energy: -94.771382 where: bonds (distance) C4'-P energy: -16.612 bonds (distance) P-C4' energy: -22.996 flat angles C4'-P-C4' energy: -26.926 flat angles P-C4'-P energy: -9.166 tors. eta vs tors. theta energy: -19.071 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: 1, replica: 8 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -569.282556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.282556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.371400 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -157.757 Base-Backbone interact. energy: -0.239 local terms energy: -161.420649 where: bonds (distance) C4'-P energy: -30.314 bonds (distance) P-C4' energy: -21.206 flat angles C4'-P-C4' energy: -34.939 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -51.411 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -575.217630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.217630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.827866 (E_RNA) where: Base-Base interactions energy: -409.478 where: short stacking energy: -159.336 Base-Backbone interact. energy: -0.001 local terms energy: -166.348571 where: bonds (distance) C4'-P energy: -27.618 bonds (distance) P-C4' energy: -33.167 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -22.150 tors. eta vs tors. theta energy: -50.298 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: 3, replica: 3 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -563.205177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.205177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.589719 (E_RNA) where: Base-Base interactions energy: -399.410 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.003 local terms energy: -164.176906 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -27.787 flat angles C4'-P-C4' energy: -32.626 flat angles P-C4'-P energy: -25.129 tors. eta vs tors. theta energy: -48.674 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: 5 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -547.230975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.230975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.529217 (E_RNA) where: Base-Base interactions energy: -395.000 where: short stacking energy: -151.041 Base-Backbone interact. energy: -0.009 local terms energy: -152.520395 where: bonds (distance) C4'-P energy: -26.735 bonds (distance) P-C4' energy: -24.794 flat angles C4'-P-C4' energy: -29.447 flat angles P-C4'-P energy: -22.560 tors. eta vs tors. theta energy: -48.984 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -543.381538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.381538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.915138 (E_RNA) where: Base-Base interactions energy: -387.468 where: short stacking energy: -145.327 Base-Backbone interact. energy: -0.003 local terms energy: -156.443625 where: bonds (distance) C4'-P energy: -20.531 bonds (distance) P-C4' energy: -29.057 flat angles C4'-P-C4' energy: -33.254 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -51.564 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: 9 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -526.439690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.439690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.605305 (E_RNA) where: Base-Base interactions energy: -379.566 where: short stacking energy: -141.944 Base-Backbone interact. energy: -0.017 local terms energy: -147.022261 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -22.917 flat angles C4'-P-C4' energy: -32.767 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -49.529 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -535.835124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.835124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.502040 (E_RNA) where: Base-Base interactions energy: -386.926 where: short stacking energy: -145.223 Base-Backbone interact. energy: -0.293 local terms energy: -149.282987 where: bonds (distance) C4'-P energy: -28.439 bonds (distance) P-C4' energy: -24.286 flat angles C4'-P-C4' energy: -28.507 flat angles P-C4'-P energy: -20.837 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -462.968784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.968784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.190297 (E_RNA) where: Base-Base interactions energy: -336.915 where: short stacking energy: -124.451 Base-Backbone interact. energy: 0.140 local terms energy: -132.415320 where: bonds (distance) C4'-P energy: -25.492 bonds (distance) P-C4' energy: -21.331 flat angles C4'-P-C4' energy: -25.743 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -39.790 Dist. restrs. and SS energy: 6.222 (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: 7 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -455.485018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.485018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.689877 (E_RNA) where: Base-Base interactions energy: -335.168 where: short stacking energy: -122.393 Base-Backbone interact. energy: -0.591 local terms energy: -121.930815 where: bonds (distance) C4'-P energy: -26.268 bonds (distance) P-C4' energy: -23.684 flat angles C4'-P-C4' energy: -19.156 flat angles P-C4'-P energy: -15.960 tors. eta vs tors. theta energy: -36.862 Dist. restrs. and SS energy: 2.205 (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: 2 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -283.483625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.483625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.919385 (E_RNA) where: Base-Base interactions energy: -197.056 where: short stacking energy: -62.532 Base-Backbone interact. energy: -0.706 local terms energy: -96.157361 where: bonds (distance) C4'-P energy: -11.132 bonds (distance) P-C4' energy: -27.497 flat angles C4'-P-C4' energy: -27.971 flat angles P-C4'-P energy: -13.644 tors. eta vs tors. theta energy: -15.913 Dist. restrs. and SS energy: 10.436 (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: 8 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -566.599980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.599980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.983965 (E_RNA) where: Base-Base interactions energy: -412.658 where: short stacking energy: -159.409 Base-Backbone interact. energy: -0.042 local terms energy: -154.283513 where: bonds (distance) C4'-P energy: -28.177 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -27.017 flat angles P-C4'-P energy: -20.208 tors. eta vs tors. theta energy: -48.818 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -559.839066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.839066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.261928 (E_RNA) where: Base-Base interactions energy: -398.442 where: short stacking energy: -155.498 Base-Backbone interact. energy: -0.001 local terms energy: -161.818512 where: bonds (distance) C4'-P energy: -27.434 bonds (distance) P-C4' energy: -27.610 flat angles C4'-P-C4' energy: -28.796 flat angles P-C4'-P energy: -27.512 tors. eta vs tors. theta energy: -50.466 Dist. restrs. and SS energy: 0.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -557.035291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.035291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.672303 (E_RNA) where: Base-Base interactions energy: -408.508 where: short stacking energy: -155.931 Base-Backbone interact. energy: -0.134 local terms energy: -149.030860 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -21.456 flat angles C4'-P-C4' energy: -32.618 flat angles P-C4'-P energy: -22.073 tors. eta vs tors. theta energy: -50.218 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: 5 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -544.062056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.062056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.591840 (E_RNA) where: Base-Base interactions energy: -398.197 where: short stacking energy: -153.805 Base-Backbone interact. energy: -0.002 local terms energy: -146.392124 where: bonds (distance) C4'-P energy: -17.639 bonds (distance) P-C4' energy: -27.221 flat angles C4'-P-C4' energy: -28.097 flat angles P-C4'-P energy: -22.827 tors. eta vs tors. theta energy: -50.609 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -551.051785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.051785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.985569 (E_RNA) where: Base-Base interactions energy: -396.075 where: short stacking energy: -155.400 Base-Backbone interact. energy: -0.020 local terms energy: -155.890994 where: bonds (distance) C4'-P energy: -22.095 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -29.540 flat angles P-C4'-P energy: -25.549 tors. eta vs tors. theta energy: -51.384 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: 6, replica: 9 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -525.609113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.609113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.582806 (E_RNA) where: Base-Base interactions energy: -378.585 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.019 local terms energy: -147.979434 where: bonds (distance) C4'-P energy: -16.775 bonds (distance) P-C4' energy: -31.160 flat angles C4'-P-C4' energy: -30.713 flat angles P-C4'-P energy: -20.440 tors. eta vs tors. theta energy: -48.892 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: 7, replica: 6 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -527.484069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.484069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.927185 (E_RNA) where: Base-Base interactions energy: -390.565 where: short stacking energy: -143.566 Base-Backbone interact. energy: -0.015 local terms energy: -137.347676 where: bonds (distance) C4'-P energy: -11.846 bonds (distance) P-C4' energy: -25.501 flat angles C4'-P-C4' energy: -29.827 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: -48.662 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -465.607509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.607509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.275148 (E_RNA) where: Base-Base interactions energy: -334.595 where: short stacking energy: -124.763 Base-Backbone interact. energy: 1.464 local terms energy: -133.144044 where: bonds (distance) C4'-P energy: -17.923 bonds (distance) P-C4' energy: -19.639 flat angles C4'-P-C4' energy: -32.096 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -37.997 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -453.398699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.398699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.844120 (E_RNA) where: Base-Base interactions energy: -338.577 where: short stacking energy: -121.302 Base-Backbone interact. energy: -0.615 local terms energy: -115.652393 where: bonds (distance) C4'-P energy: -18.733 bonds (distance) P-C4' energy: -18.715 flat angles C4'-P-C4' energy: -27.778 flat angles P-C4'-P energy: -14.266 tors. eta vs tors. theta energy: -36.160 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -280.033739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.033739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.720481 (E_RNA) where: Base-Base interactions energy: -197.896 where: short stacking energy: -71.012 Base-Backbone interact. energy: -1.001 local terms energy: -100.823388 where: bonds (distance) C4'-P energy: -20.964 bonds (distance) P-C4' energy: -21.882 flat angles C4'-P-C4' energy: -27.209 flat angles P-C4'-P energy: -10.756 tors. eta vs tors. theta energy: -20.011 Dist. restrs. and SS energy: 19.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -575.350360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.350360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.445779 (E_RNA) where: Base-Base interactions energy: -412.384 where: short stacking energy: -158.263 Base-Backbone interact. energy: -0.000 local terms energy: -163.061112 where: bonds (distance) C4'-P energy: -24.471 bonds (distance) P-C4' energy: -31.595 flat angles C4'-P-C4' energy: -30.126 flat angles P-C4'-P energy: -26.240 tors. eta vs tors. theta energy: -50.629 Dist. restrs. and SS energy: 0.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -558.479328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.479328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.111433 (E_RNA) where: Base-Base interactions energy: -402.696 where: short stacking energy: -155.227 Base-Backbone interact. energy: -0.042 local terms energy: -156.372870 where: bonds (distance) C4'-P energy: -26.144 bonds (distance) P-C4' energy: -24.918 flat angles C4'-P-C4' energy: -30.406 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -49.678 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: 3, replica: 1 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -553.505684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.505684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.072107 (E_RNA) where: Base-Base interactions energy: -400.281 where: short stacking energy: -147.420 Base-Backbone interact. energy: -0.000 local terms energy: -153.790773 where: bonds (distance) C4'-P energy: -24.612 bonds (distance) P-C4' energy: -24.629 flat angles C4'-P-C4' energy: -32.334 flat angles P-C4'-P energy: -23.865 tors. eta vs tors. theta energy: -48.350 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: 4, replica: 5 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -545.390185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.390185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.701674 (E_RNA) where: Base-Base interactions energy: -389.230 where: short stacking energy: -145.100 Base-Backbone interact. energy: -0.015 local terms energy: -156.456392 where: bonds (distance) C4'-P energy: -25.610 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -28.447 flat angles P-C4'-P energy: -23.921 tors. eta vs tors. theta energy: -47.350 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -547.452702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.452702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.138108 (E_RNA) where: Base-Base interactions energy: -385.228 where: short stacking energy: -149.237 Base-Backbone interact. energy: -0.645 local terms energy: -162.264496 where: bonds (distance) C4'-P energy: -27.443 bonds (distance) P-C4' energy: -29.109 flat angles C4'-P-C4' energy: -32.000 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -49.918 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: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -525.217036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.217036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.561566 (E_RNA) where: Base-Base interactions energy: -388.062 where: short stacking energy: -147.629 Base-Backbone interact. energy: -0.202 local terms energy: -137.788065 where: bonds (distance) C4'-P energy: -21.486 bonds (distance) P-C4' energy: -24.553 flat angles C4'-P-C4' energy: -21.180 flat angles P-C4'-P energy: -23.551 tors. eta vs tors. theta energy: -47.018 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.490 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -533.658348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.658348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.420852 (E_RNA) where: Base-Base interactions energy: -377.585 where: short stacking energy: -143.752 Base-Backbone interact. energy: -0.290 local terms energy: -156.545990 where: bonds (distance) C4'-P energy: -28.732 bonds (distance) P-C4' energy: -28.186 flat angles C4'-P-C4' energy: -30.880 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -46.652 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: 376 Temperature: 1.250000 Total energy: -486.226240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.226240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.535341 (E_RNA) where: Base-Base interactions energy: -355.383 where: short stacking energy: -131.726 Base-Backbone interact. energy: 0.435 local terms energy: -134.586560 where: bonds (distance) C4'-P energy: -23.672 bonds (distance) P-C4' energy: -24.408 flat angles C4'-P-C4' energy: -31.261 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -38.503 Dist. restrs. and SS energy: 3.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -437.824916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.824916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.943321 (E_RNA) where: Base-Base interactions energy: -329.009 where: short stacking energy: -123.304 Base-Backbone interact. energy: -0.449 local terms energy: -111.841820 where: bonds (distance) C4'-P energy: -19.684 bonds (distance) P-C4' energy: -15.521 flat angles C4'-P-C4' energy: -26.742 flat angles P-C4'-P energy: -16.464 tors. eta vs tors. theta energy: -33.431 Dist. restrs. and SS energy: 3.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.356 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -278.187877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.187877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.736937 (E_RNA) where: Base-Base interactions energy: -208.797 where: short stacking energy: -54.513 Base-Backbone interact. energy: -0.354 local terms energy: -89.586181 where: bonds (distance) C4'-P energy: -15.244 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -16.426 flat angles P-C4'-P energy: -20.755 tors. eta vs tors. theta energy: -19.239 Dist. restrs. and SS energy: 20.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -571.371048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.371048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.592133 (E_RNA) where: Base-Base interactions energy: -402.376 where: short stacking energy: -151.004 Base-Backbone interact. energy: -0.000 local terms energy: -169.215711 where: bonds (distance) C4'-P energy: -32.013 bonds (distance) P-C4' energy: -29.127 flat angles C4'-P-C4' energy: -33.552 flat angles P-C4'-P energy: -23.621 tors. eta vs tors. theta energy: -50.903 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: 377 Temperature: 0.950000 Total energy: -559.179356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.179356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.452829 (E_RNA) where: Base-Base interactions energy: -401.089 where: short stacking energy: -154.158 Base-Backbone interact. energy: -0.003 local terms energy: -158.361119 where: bonds (distance) C4'-P energy: -26.866 bonds (distance) P-C4' energy: -26.533 flat angles C4'-P-C4' energy: -30.247 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -50.815 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: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -553.339590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.339590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.978979 (E_RNA) where: Base-Base interactions energy: -395.736 where: short stacking energy: -159.358 Base-Backbone interact. energy: -0.642 local terms energy: -157.674235 where: bonds (distance) C4'-P energy: -26.204 bonds (distance) P-C4' energy: -25.123 flat angles C4'-P-C4' energy: -29.062 flat angles P-C4'-P energy: -28.789 tors. eta vs tors. theta energy: -48.496 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -557.993928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.993928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.359547 (E_RNA) where: Base-Base interactions energy: -399.685 where: short stacking energy: -152.661 Base-Backbone interact. energy: -0.001 local terms energy: -158.673361 where: bonds (distance) C4'-P energy: -21.151 bonds (distance) P-C4' energy: -30.165 flat angles C4'-P-C4' energy: -28.926 flat angles P-C4'-P energy: -27.661 tors. eta vs tors. theta energy: -50.770 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -533.095159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.095159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.954795 (E_RNA) where: Base-Base interactions energy: -382.541 where: short stacking energy: -149.693 Base-Backbone interact. energy: -0.398 local terms energy: -151.015754 where: bonds (distance) C4'-P energy: -24.522 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -46.985 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: 9 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -528.382309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.382309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.925689 (E_RNA) where: Base-Base interactions energy: -389.130 where: short stacking energy: -147.264 Base-Backbone interact. energy: -0.004 local terms energy: -139.791536 where: bonds (distance) C4'-P energy: -20.650 bonds (distance) P-C4' energy: -21.692 flat angles C4'-P-C4' energy: -29.000 flat angles P-C4'-P energy: -18.780 tors. eta vs tors. theta energy: -49.669 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: 7, replica: 6 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -533.618649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.618649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.835300 (E_RNA) where: Base-Base interactions energy: -396.305 where: short stacking energy: -156.081 Base-Backbone interact. energy: -0.009 local terms energy: -137.521176 where: bonds (distance) C4'-P energy: -18.875 bonds (distance) P-C4' energy: -25.038 flat angles C4'-P-C4' energy: -24.361 flat angles P-C4'-P energy: -20.844 tors. eta vs tors. theta energy: -48.403 Dist. restrs. and SS energy: 0.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -477.269564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.269564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.863287 (E_RNA) where: Base-Base interactions energy: -344.521 where: short stacking energy: -118.817 Base-Backbone interact. energy: -0.279 local terms energy: -135.063163 where: bonds (distance) C4'-P energy: -31.844 bonds (distance) P-C4' energy: -22.816 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: -37.408 Dist. restrs. and SS energy: 2.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -436.480759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.480759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.807591 (E_RNA) where: Base-Base interactions energy: -317.408 where: short stacking energy: -111.316 Base-Backbone interact. energy: 3.797 local terms energy: -124.196806 where: bonds (distance) C4'-P energy: -17.181 bonds (distance) P-C4' energy: -28.472 flat angles C4'-P-C4' energy: -25.448 flat angles P-C4'-P energy: -16.231 tors. eta vs tors. theta energy: -36.865 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -274.539433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.539433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.739399 (E_RNA) where: Base-Base interactions energy: -184.041 where: short stacking energy: -63.822 Base-Backbone interact. energy: -0.270 local terms energy: -104.428140 where: bonds (distance) C4'-P energy: -18.530 bonds (distance) P-C4' energy: -23.734 flat angles C4'-P-C4' energy: -17.471 flat angles P-C4'-P energy: -22.527 tors. eta vs tors. theta energy: -22.166 Dist. restrs. and SS energy: 14.200 (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: 378 Temperature: 0.900000 Total energy: -566.469793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.469793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.738153 (E_RNA) where: Base-Base interactions energy: -411.147 where: short stacking energy: -157.406 Base-Backbone interact. energy: -0.413 local terms energy: -155.234054 where: bonds (distance) C4'-P energy: -19.379 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -32.979 flat angles P-C4'-P energy: -24.001 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.056 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -570.975005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.975005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.199854 (E_RNA) where: Base-Base interactions energy: -413.308 where: short stacking energy: -160.951 Base-Backbone interact. energy: -0.001 local terms energy: -157.890809 where: bonds (distance) C4'-P energy: -27.030 bonds (distance) P-C4' energy: -25.207 flat angles C4'-P-C4' energy: -32.718 flat angles P-C4'-P energy: -21.933 tors. eta vs tors. theta energy: -51.003 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: 378 Temperature: 1.000000 Total energy: -560.004703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.004703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.373664 (E_RNA) where: Base-Base interactions energy: -398.921 where: short stacking energy: -156.546 Base-Backbone interact. energy: -0.001 local terms energy: -161.451779 where: bonds (distance) C4'-P energy: -28.812 bonds (distance) P-C4' energy: -27.590 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: -50.276 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: 3 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -554.476808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.476808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.878401 (E_RNA) where: Base-Base interactions energy: -395.801 where: short stacking energy: -156.032 Base-Backbone interact. energy: -0.000 local terms energy: -159.077375 where: bonds (distance) C4'-P energy: -26.019 bonds (distance) P-C4' energy: -23.169 flat angles C4'-P-C4' energy: -31.404 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -51.646 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -525.815299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.815299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.127890 (E_RNA) where: Base-Base interactions energy: -382.801 where: short stacking energy: -141.680 Base-Backbone interact. energy: 1.456 local terms energy: -144.783101 where: bonds (distance) C4'-P energy: -24.680 bonds (distance) P-C4' energy: -29.454 flat angles C4'-P-C4' energy: -23.695 flat angles P-C4'-P energy: -19.825 tors. eta vs tors. theta energy: -47.129 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -525.229469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.229469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.251272 (E_RNA) where: Base-Base interactions energy: -376.815 where: short stacking energy: -152.490 Base-Backbone interact. energy: -0.030 local terms energy: -149.405803 where: bonds (distance) C4'-P energy: -25.385 bonds (distance) P-C4' energy: -25.205 flat angles C4'-P-C4' energy: -27.087 flat angles P-C4'-P energy: -21.306 tors. eta vs tors. theta energy: -50.423 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -528.969586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.969586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.342313 (E_RNA) where: Base-Base interactions energy: -382.668 where: short stacking energy: -150.978 Base-Backbone interact. energy: -0.334 local terms energy: -146.340373 where: bonds (distance) C4'-P energy: -28.980 bonds (distance) P-C4' energy: -18.316 flat angles C4'-P-C4' energy: -29.054 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -47.941 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -482.941437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.941437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.453302 (E_RNA) where: Base-Base interactions energy: -349.573 where: short stacking energy: -124.594 Base-Backbone interact. energy: -0.655 local terms energy: -136.224876 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -26.592 flat angles C4'-P-C4' energy: -23.956 flat angles P-C4'-P energy: -20.281 tors. eta vs tors. theta energy: -39.141 Dist. restrs. and SS energy: 3.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -442.958934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.958934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.199798 (E_RNA) where: Base-Base interactions energy: -319.823 where: short stacking energy: -115.056 Base-Backbone interact. energy: 0.168 local terms energy: -125.544529 where: bonds (distance) C4'-P energy: -18.017 bonds (distance) P-C4' energy: -25.287 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -18.135 tors. eta vs tors. theta energy: -34.660 Dist. restrs. and SS energy: 2.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -347.549400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.549400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.543423 (E_RNA) where: Base-Base interactions energy: -260.759 where: short stacking energy: -94.190 Base-Backbone interact. energy: -0.334 local terms energy: -97.450239 where: bonds (distance) C4'-P energy: -27.613 bonds (distance) P-C4' energy: -20.159 flat angles C4'-P-C4' energy: -20.486 flat angles P-C4'-P energy: -9.480 tors. eta vs tors. theta energy: -19.712 Dist. restrs. and SS energy: 10.994 (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: 379 Temperature: 0.900000 Total energy: -566.444314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.444314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.527597 (E_RNA) where: Base-Base interactions energy: -406.408 where: short stacking energy: -153.973 Base-Backbone interact. energy: -0.000 local terms energy: -160.119622 where: bonds (distance) C4'-P energy: -19.108 bonds (distance) P-C4' energy: -32.744 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -24.120 tors. eta vs tors. theta energy: -52.103 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -561.476865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.476865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.701384 (E_RNA) where: Base-Base interactions energy: -401.840 where: short stacking energy: -160.000 Base-Backbone interact. energy: -0.003 local terms energy: -159.857622 where: bonds (distance) C4'-P energy: -29.253 bonds (distance) P-C4' energy: -30.997 flat angles C4'-P-C4' energy: -30.177 flat angles P-C4'-P energy: -20.584 tors. eta vs tors. theta energy: -48.846 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: 379 Temperature: 1.000000 Total energy: -557.277560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.277560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.525959 (E_RNA) where: Base-Base interactions energy: -393.588 where: short stacking energy: -151.089 Base-Backbone interact. energy: 0.105 local terms energy: -164.043755 where: bonds (distance) C4'-P energy: -29.046 bonds (distance) P-C4' energy: -29.813 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -19.444 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -550.648100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.648100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.816514 (E_RNA) where: Base-Base interactions energy: -389.152 where: short stacking energy: -143.189 Base-Backbone interact. energy: -0.001 local terms energy: -161.663368 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -29.608 flat angles P-C4'-P energy: -22.259 tors. eta vs tors. theta energy: -49.505 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: 5, replica: 9 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -532.525382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.525382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.982763 (E_RNA) where: Base-Base interactions energy: -389.819 where: short stacking energy: -150.256 Base-Backbone interact. energy: -0.036 local terms energy: -143.128172 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -20.742 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -20.587 tors. eta vs tors. theta energy: -48.798 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: 6 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -536.336989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.336989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.049108 (E_RNA) where: Base-Base interactions energy: -396.098 where: short stacking energy: -150.738 Base-Backbone interact. energy: -0.287 local terms energy: -141.639022 where: bonds (distance) C4'-P energy: -18.415 bonds (distance) P-C4' energy: -22.948 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -19.279 tors. eta vs tors. theta energy: -47.378 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.975 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -531.240956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.240956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.110647 (E_RNA) where: Base-Base interactions energy: -378.396 where: short stacking energy: -145.321 Base-Backbone interact. energy: -0.003 local terms energy: -154.292853 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -28.423 flat angles C4'-P-C4' energy: -29.466 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -46.970 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.581 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -468.947497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.947497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.667520 (E_RNA) where: Base-Base interactions energy: -335.566 where: short stacking energy: -124.225 Base-Backbone interact. energy: -0.158 local terms energy: -139.943542 where: bonds (distance) C4'-P energy: -24.965 bonds (distance) P-C4' energy: -26.082 flat angles C4'-P-C4' energy: -28.469 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -38.027 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -458.264993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.264993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.234257 (E_RNA) where: Base-Base interactions energy: -318.715 where: short stacking energy: -114.286 Base-Backbone interact. energy: 0.273 local terms energy: -146.315759 where: bonds (distance) C4'-P energy: -30.628 bonds (distance) P-C4' energy: -26.854 flat angles C4'-P-C4' energy: -27.638 flat angles P-C4'-P energy: -22.340 tors. eta vs tors. theta energy: -38.857 Dist. restrs. and SS energy: 4.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.524 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -320.963162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.963162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.388951 (E_RNA) where: Base-Base interactions energy: -227.530 where: short stacking energy: -80.416 Base-Backbone interact. energy: -0.084 local terms energy: -104.774478 where: bonds (distance) C4'-P energy: -24.279 bonds (distance) P-C4' energy: -28.557 flat angles C4'-P-C4' energy: -20.726 flat angles P-C4'-P energy: -9.229 tors. eta vs tors. theta energy: -21.984 Dist. restrs. and SS energy: 11.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -572.312831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.312831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.542758 (E_RNA) where: Base-Base interactions energy: -407.058 where: short stacking energy: -160.050 Base-Backbone interact. energy: -0.163 local terms energy: -165.321561 where: bonds (distance) C4'-P energy: -31.684 bonds (distance) P-C4' energy: -27.224 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -24.425 tors. eta vs tors. theta energy: -50.345 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -567.019970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.019970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.356345 (E_RNA) where: Base-Base interactions energy: -407.025 where: short stacking energy: -158.361 Base-Backbone interact. energy: -0.000 local terms energy: -160.330949 where: bonds (distance) C4'-P energy: -22.105 bonds (distance) P-C4' energy: -24.413 flat angles C4'-P-C4' energy: -35.534 flat angles P-C4'-P energy: -25.798 tors. eta vs tors. theta energy: -52.482 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: 3 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -551.987668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.987668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.110209 (E_RNA) where: Base-Base interactions energy: -400.492 where: short stacking energy: -155.936 Base-Backbone interact. energy: -0.001 local terms energy: -151.617351 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -30.509 flat angles C4'-P-C4' energy: -27.664 flat angles P-C4'-P energy: -18.321 tors. eta vs tors. theta energy: -49.542 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: 4 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -554.980147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.980147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.298644 (E_RNA) where: Base-Base interactions energy: -401.402 where: short stacking energy: -150.213 Base-Backbone interact. energy: -0.283 local terms energy: -153.613372 where: bonds (distance) C4'-P energy: -22.476 bonds (distance) P-C4' energy: -31.649 flat angles C4'-P-C4' energy: -28.333 flat angles P-C4'-P energy: -22.472 tors. eta vs tors. theta energy: -48.683 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -532.548311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.548311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.014008 (E_RNA) where: Base-Base interactions energy: -381.922 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.137 local terms energy: -150.954633 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -28.865 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -17.895 tors. eta vs tors. theta energy: -48.284 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: 6, replica: 6 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -535.555734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.555734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.697438 (E_RNA) where: Base-Base interactions energy: -392.588 where: short stacking energy: -147.974 Base-Backbone interact. energy: -0.002 local terms energy: -143.819101 where: bonds (distance) C4'-P energy: -22.107 bonds (distance) P-C4' energy: -24.955 flat angles C4'-P-C4' energy: -27.055 flat angles P-C4'-P energy: -20.267 tors. eta vs tors. theta energy: -49.434 Dist. restrs. and SS energy: 0.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.712 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -483.120660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.120660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.920021 (E_RNA) where: Base-Base interactions energy: -364.679 where: short stacking energy: -137.873 Base-Backbone interact. energy: -0.595 local terms energy: -118.646942 where: bonds (distance) C4'-P energy: -16.780 bonds (distance) P-C4' energy: -12.046 flat angles C4'-P-C4' energy: -31.183 flat angles P-C4'-P energy: -20.487 tors. eta vs tors. theta energy: -38.151 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -526.244876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.244876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.913927 (E_RNA) where: Base-Base interactions energy: -393.109 where: short stacking energy: -150.267 Base-Backbone interact. energy: -0.001 local terms energy: -133.803461 where: bonds (distance) C4'-P energy: -14.344 bonds (distance) P-C4' energy: -25.357 flat angles C4'-P-C4' energy: -31.479 flat angles P-C4'-P energy: -15.832 tors. eta vs tors. theta energy: -46.791 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -457.246822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.246822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.620384 (E_RNA) where: Base-Base interactions energy: -327.323 where: short stacking energy: -118.914 Base-Backbone interact. energy: -1.003 local terms energy: -130.294598 where: bonds (distance) C4'-P energy: -21.081 bonds (distance) P-C4' energy: -29.634 flat angles C4'-P-C4' energy: -22.736 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -36.917 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -320.662951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.662951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.651927 (E_RNA) where: Base-Base interactions energy: -241.913 where: short stacking energy: -90.421 Base-Backbone interact. energy: 0.720 local terms energy: -95.458371 where: bonds (distance) C4'-P energy: -26.463 bonds (distance) P-C4' energy: -16.482 flat angles C4'-P-C4' energy: -24.320 flat angles P-C4'-P energy: -5.052 tors. eta vs tors. theta energy: -23.142 Dist. restrs. and SS energy: 15.989 (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: 1 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -566.657572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.657572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.007133 (E_RNA) where: Base-Base interactions energy: -405.033 where: short stacking energy: -163.358 Base-Backbone interact. energy: -0.000 local terms energy: -161.973998 where: bonds (distance) C4'-P energy: -28.070 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -31.788 flat angles P-C4'-P energy: -22.565 tors. eta vs tors. theta energy: -47.284 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -562.632974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.632974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.912108 (E_RNA) where: Base-Base interactions energy: -397.689 where: short stacking energy: -152.428 Base-Backbone interact. energy: -0.092 local terms energy: -165.130550 where: bonds (distance) C4'-P energy: -29.642 bonds (distance) P-C4' energy: -29.753 flat angles C4'-P-C4' energy: -31.118 flat angles P-C4'-P energy: -25.645 tors. eta vs tors. theta energy: -48.972 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: 3 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -560.312325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.312325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.832670 (E_RNA) where: Base-Base interactions energy: -402.034 where: short stacking energy: -154.802 Base-Backbone interact. energy: -0.244 local terms energy: -158.554648 where: bonds (distance) C4'-P energy: -27.832 bonds (distance) P-C4' energy: -22.607 flat angles C4'-P-C4' energy: -31.166 flat angles P-C4'-P energy: -25.409 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -551.751985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.751985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.493441 (E_RNA) where: Base-Base interactions energy: -386.044 where: short stacking energy: -145.248 Base-Backbone interact. energy: -0.001 local terms energy: -166.448754 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -29.391 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -24.670 tors. eta vs tors. theta energy: -51.603 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -532.753609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.753609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.108563 (E_RNA) where: Base-Base interactions energy: -389.797 where: short stacking energy: -142.739 Base-Backbone interact. energy: -0.004 local terms energy: -143.307484 where: bonds (distance) C4'-P energy: -24.110 bonds (distance) P-C4' energy: -23.828 flat angles C4'-P-C4' energy: -29.220 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -529.426236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.426236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.931471 (E_RNA) where: Base-Base interactions energy: -389.857 where: short stacking energy: -145.991 Base-Backbone interact. energy: -0.003 local terms energy: -140.528018 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -24.109 flat angles C4'-P-C4' energy: -26.169 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -47.553 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.457 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -473.867519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.867519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.897468 (E_RNA) where: Base-Base interactions energy: -339.214 where: short stacking energy: -121.674 Base-Backbone interact. energy: -1.163 local terms energy: -137.995212 where: bonds (distance) C4'-P energy: -20.079 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -25.635 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -38.169 Dist. restrs. and SS energy: 4.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -518.217915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.217915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.879618 (E_RNA) where: Base-Base interactions energy: -374.901 where: short stacking energy: -142.529 Base-Backbone interact. energy: -0.004 local terms energy: -143.974851 where: bonds (distance) C4'-P energy: -27.845 bonds (distance) P-C4' energy: -24.569 flat angles C4'-P-C4' energy: -25.997 flat angles P-C4'-P energy: -17.937 tors. eta vs tors. theta energy: -47.627 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -453.396342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.396342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.078281 (E_RNA) where: Base-Base interactions energy: -323.054 where: short stacking energy: -116.415 Base-Backbone interact. energy: -0.490 local terms energy: -134.677670 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -28.109 flat angles C4'-P-C4' energy: -23.925 flat angles P-C4'-P energy: -19.548 tors. eta vs tors. theta energy: -37.004 Dist. restrs. and SS energy: 4.682 (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: 2 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -313.586958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.586958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.258622 (E_RNA) where: Base-Base interactions energy: -218.335 where: short stacking energy: -70.935 Base-Backbone interact. energy: -0.423 local terms energy: -104.500264 where: bonds (distance) C4'-P energy: -20.785 bonds (distance) P-C4' energy: -19.628 flat angles C4'-P-C4' energy: -23.734 flat angles P-C4'-P energy: -16.969 tors. eta vs tors. theta energy: -23.384 Dist. restrs. and SS energy: 9.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -571.584911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.584911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.056310 (E_RNA) where: Base-Base interactions energy: -411.560 where: short stacking energy: -162.135 Base-Backbone interact. energy: -0.000 local terms energy: -160.495675 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -28.246 flat angles C4'-P-C4' energy: -32.648 flat angles P-C4'-P energy: -24.301 tors. eta vs tors. theta energy: -49.038 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: 8 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -573.392559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.392559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.809163 (E_RNA) where: Base-Base interactions energy: -400.718 where: short stacking energy: -158.663 Base-Backbone interact. energy: -0.000 local terms energy: -173.090907 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -26.548 flat angles C4'-P-C4' energy: -35.204 flat angles P-C4'-P energy: -28.430 tors. eta vs tors. theta energy: -51.926 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: 382 Temperature: 1.000000 Total energy: -558.749924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.749924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.269577 (E_RNA) where: Base-Base interactions energy: -402.468 where: short stacking energy: -158.130 Base-Backbone interact. energy: -0.001 local terms energy: -156.800923 where: bonds (distance) C4'-P energy: -21.685 bonds (distance) P-C4' energy: -27.482 flat angles C4'-P-C4' energy: -33.056 flat angles P-C4'-P energy: -24.516 tors. eta vs tors. theta energy: -50.062 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -548.766305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.766305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.219503 (E_RNA) where: Base-Base interactions energy: -392.938 where: short stacking energy: -152.280 Base-Backbone interact. energy: 0.103 local terms energy: -156.384747 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -24.164 flat angles C4'-P-C4' energy: -30.035 flat angles P-C4'-P energy: -22.057 tors. eta vs tors. theta energy: -48.139 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: 382 Temperature: 1.100000 Total energy: -533.823459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.823459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.051841 (E_RNA) where: Base-Base interactions energy: -386.780 where: short stacking energy: -145.381 Base-Backbone interact. energy: -0.006 local terms energy: -147.264906 where: bonds (distance) C4'-P energy: -25.222 bonds (distance) P-C4' energy: -28.140 flat angles C4'-P-C4' energy: -19.635 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -47.633 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -541.178949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.178949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.505376 (E_RNA) where: Base-Base interactions energy: -383.345 where: short stacking energy: -150.653 Base-Backbone interact. energy: -0.008 local terms energy: -158.152161 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -25.679 flat angles C4'-P-C4' energy: -31.620 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -50.569 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -526.481690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.481690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.973969 (E_RNA) where: Base-Base interactions energy: -373.881 where: short stacking energy: -142.780 Base-Backbone interact. energy: -0.001 local terms energy: -153.092840 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -23.849 flat angles C4'-P-C4' energy: -28.952 flat angles P-C4'-P energy: -23.186 tors. eta vs tors. theta energy: -51.656 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -464.011654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.011654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.500814 (E_RNA) where: Base-Base interactions energy: -340.159 where: short stacking energy: -122.904 Base-Backbone interact. energy: 2.998 local terms energy: -132.339867 where: bonds (distance) C4'-P energy: -20.776 bonds (distance) P-C4' energy: -23.171 flat angles C4'-P-C4' energy: -23.627 flat angles P-C4'-P energy: -23.858 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 5.489 (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: 10 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -477.738323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.738323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.841800 (E_RNA) where: Base-Base interactions energy: -353.526 where: short stacking energy: -132.572 Base-Backbone interact. energy: -1.264 local terms energy: -127.580307 where: bonds (distance) C4'-P energy: -18.248 bonds (distance) P-C4' energy: -26.896 flat angles C4'-P-C4' energy: -29.662 flat angles P-C4'-P energy: -15.156 tors. eta vs tors. theta energy: -37.618 Dist. restrs. and SS energy: 4.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.529 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -351.577703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.577703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.064217 (E_RNA) where: Base-Base interactions energy: -255.528 where: short stacking energy: -91.069 Base-Backbone interact. energy: -2.022 local terms energy: -107.513637 where: bonds (distance) C4'-P energy: -24.056 bonds (distance) P-C4' energy: -28.120 flat angles C4'-P-C4' energy: -15.093 flat angles P-C4'-P energy: -16.451 tors. eta vs tors. theta energy: -23.793 Dist. restrs. and SS energy: 13.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -569.688117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.688117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.309525 (E_RNA) where: Base-Base interactions energy: -406.610 where: short stacking energy: -157.208 Base-Backbone interact. energy: -0.001 local terms energy: -163.698845 where: bonds (distance) C4'-P energy: -22.333 bonds (distance) P-C4' energy: -27.817 flat angles C4'-P-C4' energy: -35.064 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -50.764 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -564.491274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.491274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.769209 (E_RNA) where: Base-Base interactions energy: -409.192 where: short stacking energy: -158.841 Base-Backbone interact. energy: -0.001 local terms energy: -155.576111 where: bonds (distance) C4'-P energy: -31.270 bonds (distance) P-C4' energy: -20.734 flat angles C4'-P-C4' energy: -30.180 flat angles P-C4'-P energy: -25.436 tors. eta vs tors. theta energy: -47.956 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -571.004478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.004478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.467954 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -161.535 Base-Backbone interact. energy: -0.001 local terms energy: -164.502779 where: bonds (distance) C4'-P energy: -27.730 bonds (distance) P-C4' energy: -32.549 flat angles C4'-P-C4' energy: -29.291 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: -51.024 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: 6 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -548.780265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.780265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.961134 (E_RNA) where: Base-Base interactions energy: -395.074 where: short stacking energy: -148.215 Base-Backbone interact. energy: -0.077 local terms energy: -154.068188 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -24.465 flat angles C4'-P-C4' energy: -29.806 flat angles P-C4'-P energy: -23.585 tors. eta vs tors. theta energy: -49.651 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.258 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -544.356988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.356988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.811119 (E_RNA) where: Base-Base interactions energy: -398.906 where: short stacking energy: -156.333 Base-Backbone interact. energy: -0.001 local terms energy: -145.904278 where: bonds (distance) C4'-P energy: -22.741 bonds (distance) P-C4' energy: -23.194 flat angles C4'-P-C4' energy: -31.381 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: -47.745 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -529.856380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.856380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.129227 (E_RNA) where: Base-Base interactions energy: -387.600 where: short stacking energy: -145.054 Base-Backbone interact. energy: 1.365 local terms energy: -143.894055 where: bonds (distance) C4'-P energy: -27.086 bonds (distance) P-C4' energy: -22.649 flat angles C4'-P-C4' energy: -27.422 flat angles P-C4'-P energy: -18.832 tors. eta vs tors. theta energy: -47.905 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -525.209638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.209638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.429002 (E_RNA) where: Base-Base interactions energy: -381.960 where: short stacking energy: -149.780 Base-Backbone interact. energy: -0.008 local terms energy: -143.460114 where: bonds (distance) C4'-P energy: -25.236 bonds (distance) P-C4' energy: -23.573 flat angles C4'-P-C4' energy: -30.213 flat angles P-C4'-P energy: -15.131 tors. eta vs tors. theta energy: -49.307 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -457.005474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.005474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.468788 (E_RNA) where: Base-Base interactions energy: -327.669 where: short stacking energy: -115.997 Base-Backbone interact. energy: -0.314 local terms energy: -132.486027 where: bonds (distance) C4'-P energy: -25.484 bonds (distance) P-C4' energy: -25.963 flat angles C4'-P-C4' energy: -28.367 flat angles P-C4'-P energy: -19.681 tors. eta vs tors. theta energy: -32.991 Dist. restrs. and SS energy: 3.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -453.744816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.744816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.280125 (E_RNA) where: Base-Base interactions energy: -330.636 where: short stacking energy: -125.175 Base-Backbone interact. energy: -0.111 local terms energy: -132.897640 where: bonds (distance) C4'-P energy: -27.152 bonds (distance) P-C4' energy: -21.358 flat angles C4'-P-C4' energy: -26.652 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -39.173 Dist. restrs. and SS energy: 9.535 (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: 383 Temperature: 1.350000 Total energy: -334.700650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.700650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.859693 (E_RNA) where: Base-Base interactions energy: -244.845 where: short stacking energy: -79.595 Base-Backbone interact. energy: 0.229 local terms energy: -107.243765 where: bonds (distance) C4'-P energy: -24.144 bonds (distance) P-C4' energy: -23.779 flat angles C4'-P-C4' energy: -16.565 flat angles P-C4'-P energy: -16.347 tors. eta vs tors. theta energy: -26.409 Dist. restrs. and SS energy: 17.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -583.018168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.018168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.123929 (E_RNA) where: Base-Base interactions energy: -414.934 where: short stacking energy: -166.166 Base-Backbone interact. energy: -0.001 local terms energy: -168.188441 where: bonds (distance) C4'-P energy: -28.600 bonds (distance) P-C4' energy: -30.833 flat angles C4'-P-C4' energy: -30.893 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -49.769 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: 384 Temperature: 0.950000 Total energy: -565.233093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.233093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.337359 (E_RNA) where: Base-Base interactions energy: -403.329 where: short stacking energy: -155.495 Base-Backbone interact. energy: -0.001 local terms energy: -163.032763 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -24.210 tors. eta vs tors. theta energy: -48.830 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.026 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -558.256276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.256276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.396171 (E_RNA) where: Base-Base interactions energy: -402.540 where: short stacking energy: -155.459 Base-Backbone interact. energy: -0.002 local terms energy: -155.853996 where: bonds (distance) C4'-P energy: -26.407 bonds (distance) P-C4' energy: -30.882 flat angles C4'-P-C4' energy: -29.089 flat angles P-C4'-P energy: -19.556 tors. eta vs tors. theta energy: -49.920 Dist. restrs. and SS energy: 0.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -551.841545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.841545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.404786 (E_RNA) where: Base-Base interactions energy: -394.950 where: short stacking energy: -151.795 Base-Backbone interact. energy: -0.003 local terms energy: -157.451636 where: bonds (distance) C4'-P energy: -23.883 bonds (distance) P-C4' energy: -28.208 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -25.605 tors. eta vs tors. theta energy: -47.414 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: 5, replica: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -557.950101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.950101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.643858 (E_RNA) where: Base-Base interactions energy: -395.649 where: short stacking energy: -152.204 Base-Backbone interact. energy: -0.007 local terms energy: -162.987952 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -32.879 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -21.896 tors. eta vs tors. theta energy: -51.740 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: 5 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -522.787739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.787739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.568336 (E_RNA) where: Base-Base interactions energy: -382.824 where: short stacking energy: -151.577 Base-Backbone interact. energy: -0.001 local terms energy: -140.743462 where: bonds (distance) C4'-P energy: -23.482 bonds (distance) P-C4' energy: -28.282 flat angles C4'-P-C4' energy: -24.023 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -48.454 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -466.527258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.527258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.685370 (E_RNA) where: Base-Base interactions energy: -340.351 where: short stacking energy: -125.176 Base-Backbone interact. energy: 0.052 local terms energy: -132.385894 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -22.072 flat angles C4'-P-C4' energy: -25.603 flat angles P-C4'-P energy: -21.826 tors. eta vs tors. theta energy: -35.341 Dist. restrs. and SS energy: 6.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -508.783172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.783172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.351578 (E_RNA) where: Base-Base interactions energy: -379.472 where: short stacking energy: -141.542 Base-Backbone interact. energy: -0.005 local terms energy: -129.874542 where: bonds (distance) C4'-P energy: -11.106 bonds (distance) P-C4' energy: -23.719 flat angles C4'-P-C4' energy: -28.090 flat angles P-C4'-P energy: -18.272 tors. eta vs tors. theta energy: -48.687 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -466.581682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.581682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.681490 (E_RNA) where: Base-Base interactions energy: -335.801 where: short stacking energy: -130.948 Base-Backbone interact. energy: 0.119 local terms energy: -133.999636 where: bonds (distance) C4'-P energy: -21.241 bonds (distance) P-C4' energy: -24.037 flat angles C4'-P-C4' energy: -29.346 flat angles P-C4'-P energy: -21.463 tors. eta vs tors. theta energy: -37.913 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: 10, replica: 2 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -318.075829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.075829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.105172 (E_RNA) where: Base-Base interactions energy: -228.346 where: short stacking energy: -88.558 Base-Backbone interact. energy: 0.344 local terms energy: -113.103230 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -25.842 flat angles C4'-P-C4' energy: -21.569 flat angles P-C4'-P energy: -14.482 tors. eta vs tors. theta energy: -28.348 Dist. restrs. and SS energy: 23.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -574.545298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.545298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.782499 (E_RNA) where: Base-Base interactions energy: -413.392 where: short stacking energy: -162.345 Base-Backbone interact. energy: -0.002 local terms energy: -161.389131 where: bonds (distance) C4'-P energy: -27.742 bonds (distance) P-C4' energy: -28.247 flat angles C4'-P-C4' energy: -29.991 flat angles P-C4'-P energy: -24.844 tors. eta vs tors. theta energy: -50.564 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -565.827952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.827952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.943122 (E_RNA) where: Base-Base interactions energy: -410.830 where: short stacking energy: -161.899 Base-Backbone interact. energy: -0.240 local terms energy: -154.873359 where: bonds (distance) C4'-P energy: -22.910 bonds (distance) P-C4' energy: -29.741 flat angles C4'-P-C4' energy: -32.288 flat angles P-C4'-P energy: -19.089 tors. eta vs tors. theta energy: -50.845 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: 385 Temperature: 1.000000 Total energy: -566.853416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.853416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.156829 (E_RNA) where: Base-Base interactions energy: -411.592 where: short stacking energy: -157.396 Base-Backbone interact. energy: -0.002 local terms energy: -155.562462 where: bonds (distance) C4'-P energy: -29.496 bonds (distance) P-C4' energy: -26.557 flat angles C4'-P-C4' energy: -31.988 flat angles P-C4'-P energy: -18.042 tors. eta vs tors. theta energy: -49.479 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: 8 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -555.651921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.651921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.897964 (E_RNA) where: Base-Base interactions energy: -395.645 where: short stacking energy: -150.543 Base-Backbone interact. energy: -0.001 local terms energy: -160.252078 where: bonds (distance) C4'-P energy: -25.415 bonds (distance) P-C4' energy: -28.101 flat angles C4'-P-C4' energy: -33.129 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -48.429 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -548.264220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.264220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.010006 (E_RNA) where: Base-Base interactions energy: -401.529 where: short stacking energy: -155.651 Base-Backbone interact. energy: -0.001 local terms energy: -147.480712 where: bonds (distance) C4'-P energy: -19.043 bonds (distance) P-C4' energy: -21.596 flat angles C4'-P-C4' energy: -32.574 flat angles P-C4'-P energy: -24.828 tors. eta vs tors. theta energy: -49.439 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: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -462.422006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.422006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.598026 (E_RNA) where: Base-Base interactions energy: -343.257 where: short stacking energy: -125.256 Base-Backbone interact. energy: 0.885 local terms energy: -128.225654 where: bonds (distance) C4'-P energy: -23.488 bonds (distance) P-C4' energy: -26.718 flat angles C4'-P-C4' energy: -24.947 flat angles P-C4'-P energy: -12.794 tors. eta vs tors. theta energy: -40.279 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: 7, replica: 5 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -528.021036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.021036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.182845 (E_RNA) where: Base-Base interactions energy: -383.852 where: short stacking energy: -145.061 Base-Backbone interact. energy: -0.004 local terms energy: -144.670161 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -20.036 flat angles C4'-P-C4' energy: -31.228 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -49.932 Dist. restrs. and SS energy: 0.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.343 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -505.475943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.475943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.746992 (E_RNA) where: Base-Base interactions energy: -383.474 where: short stacking energy: -144.079 Base-Backbone interact. energy: 0.364 local terms energy: -122.636531 where: bonds (distance) C4'-P energy: -14.553 bonds (distance) P-C4' energy: -20.137 flat angles C4'-P-C4' energy: -23.368 flat angles P-C4'-P energy: -16.364 tors. eta vs tors. theta energy: -48.214 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -461.479272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.479272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.695355 (E_RNA) where: Base-Base interactions energy: -339.259 where: short stacking energy: -118.011 Base-Backbone interact. energy: 4.118 local terms energy: -127.554093 where: bonds (distance) C4'-P energy: -21.106 bonds (distance) P-C4' energy: -22.946 flat angles C4'-P-C4' energy: -20.915 flat angles P-C4'-P energy: -23.006 tors. eta vs tors. theta energy: -39.580 Dist. restrs. and SS energy: 1.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -320.753092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.753092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.500996 (E_RNA) where: Base-Base interactions energy: -233.962 where: short stacking energy: -82.929 Base-Backbone interact. energy: -0.474 local terms energy: -105.064369 where: bonds (distance) C4'-P energy: -25.382 bonds (distance) P-C4' energy: -19.831 flat angles C4'-P-C4' energy: -27.471 flat angles P-C4'-P energy: -12.380 tors. eta vs tors. theta energy: -19.999 Dist. restrs. and SS energy: 18.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -564.510949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.510949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.896629 (E_RNA) where: Base-Base interactions energy: -399.914 where: short stacking energy: -153.918 Base-Backbone interact. energy: -0.043 local terms energy: -164.938780 where: bonds (distance) C4'-P energy: -25.892 bonds (distance) P-C4' energy: -33.189 flat angles C4'-P-C4' energy: -33.271 flat angles P-C4'-P energy: -22.686 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -568.765610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.765610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.037034 (E_RNA) where: Base-Base interactions energy: -401.360 where: short stacking energy: -151.495 Base-Backbone interact. energy: -0.006 local terms energy: -167.671178 where: bonds (distance) C4'-P energy: -27.575 bonds (distance) P-C4' energy: -27.884 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -51.181 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -559.666112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.666112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.978449 (E_RNA) where: Base-Base interactions energy: -410.664 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.041 local terms energy: -149.272703 where: bonds (distance) C4'-P energy: -20.454 bonds (distance) P-C4' energy: -23.818 flat angles C4'-P-C4' energy: -29.412 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -49.986 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -548.966650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.966650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.552730 (E_RNA) where: Base-Base interactions energy: -389.132 where: short stacking energy: -149.798 Base-Backbone interact. energy: -0.414 local terms energy: -161.007098 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -25.053 flat angles C4'-P-C4' energy: -32.603 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -49.940 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -551.545635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.545635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.982584 (E_RNA) where: Base-Base interactions energy: -390.820 where: short stacking energy: -150.450 Base-Backbone interact. energy: -0.000 local terms energy: -161.162499 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -29.482 flat angles C4'-P-C4' energy: -29.973 flat angles P-C4'-P energy: -25.920 tors. eta vs tors. theta energy: -48.641 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: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -474.414070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.414070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.993143 (E_RNA) where: Base-Base interactions energy: -338.688 where: short stacking energy: -108.519 Base-Backbone interact. energy: 1.721 local terms energy: -141.072105 where: bonds (distance) C4'-P energy: -30.615 bonds (distance) P-C4' energy: -22.706 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -37.552 Dist. restrs. and SS energy: 3.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.046 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -531.910486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.910486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.501543 (E_RNA) where: Base-Base interactions energy: -387.275 where: short stacking energy: -148.775 Base-Backbone interact. energy: -0.002 local terms energy: -145.953423 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -25.058 flat angles C4'-P-C4' energy: -30.097 flat angles P-C4'-P energy: -18.490 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.729 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -520.491667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.491667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.197328 (E_RNA) where: Base-Base interactions energy: -385.958 where: short stacking energy: -143.110 Base-Backbone interact. energy: -0.011 local terms energy: -135.228212 where: bonds (distance) C4'-P energy: -13.202 bonds (distance) P-C4' energy: -20.446 flat angles C4'-P-C4' energy: -30.694 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -49.545 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: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -462.635372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.635372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.166754 (E_RNA) where: Base-Base interactions energy: -336.050 where: short stacking energy: -125.813 Base-Backbone interact. energy: 3.815 local terms energy: -131.931335 where: bonds (distance) C4'-P energy: -23.904 bonds (distance) P-C4' energy: -17.941 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -42.751 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: 10, replica: 2 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -310.999356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.999356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.478819 (E_RNA) where: Base-Base interactions energy: -223.537 where: short stacking energy: -74.724 Base-Backbone interact. energy: 0.011 local terms energy: -99.953508 where: bonds (distance) C4'-P energy: -23.563 bonds (distance) P-C4' energy: -26.108 flat angles C4'-P-C4' energy: -25.889 flat angles P-C4'-P energy: -3.659 tors. eta vs tors. theta energy: -20.734 Dist. restrs. and SS energy: 12.479 (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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -567.686713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.686713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892292 (E_RNA) where: Base-Base interactions energy: -409.289 where: short stacking energy: -154.902 Base-Backbone interact. energy: -0.123 local terms energy: -158.480932 where: bonds (distance) C4'-P energy: -25.831 bonds (distance) P-C4' energy: -25.930 flat angles C4'-P-C4' energy: -32.254 flat angles P-C4'-P energy: -25.509 tors. eta vs tors. theta energy: -48.958 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: 1 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -558.725316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.725316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.839852 (E_RNA) where: Base-Base interactions energy: -395.125 where: short stacking energy: -146.877 Base-Backbone interact. energy: -0.002 local terms energy: -163.712023 where: bonds (distance) C4'-P energy: -26.068 bonds (distance) P-C4' energy: -28.638 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -48.634 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: 3 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -562.909168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.909168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.565167 (E_RNA) where: Base-Base interactions energy: -399.332 where: short stacking energy: -150.822 Base-Backbone interact. energy: -0.418 local terms energy: -163.814685 where: bonds (distance) C4'-P energy: -25.418 bonds (distance) P-C4' energy: -33.575 flat angles C4'-P-C4' energy: -32.505 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -47.813 Dist. restrs. and SS energy: 0.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -558.302797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.302797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.493637 (E_RNA) where: Base-Base interactions energy: -398.877 where: short stacking energy: -159.641 Base-Backbone interact. energy: -0.001 local terms energy: -159.615523 where: bonds (distance) C4'-P energy: -25.420 bonds (distance) P-C4' energy: -29.301 flat angles C4'-P-C4' energy: -28.969 flat angles P-C4'-P energy: -27.197 tors. eta vs tors. theta energy: -48.728 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -543.149702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.149702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.302449 (E_RNA) where: Base-Base interactions energy: -399.281 where: short stacking energy: -154.183 Base-Backbone interact. energy: -0.000 local terms energy: -144.020737 where: bonds (distance) C4'-P energy: -26.679 bonds (distance) P-C4' energy: -20.826 flat angles C4'-P-C4' energy: -31.071 flat angles P-C4'-P energy: -18.820 tors. eta vs tors. theta energy: -46.625 Dist. restrs. and SS energy: 0.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -543.459235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.459235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.964229 (E_RNA) where: Base-Base interactions energy: -398.414 where: short stacking energy: -157.054 Base-Backbone interact. energy: -0.002 local terms energy: -145.548417 where: bonds (distance) C4'-P energy: -17.497 bonds (distance) P-C4' energy: -24.492 flat angles C4'-P-C4' energy: -30.324 flat angles P-C4'-P energy: -22.468 tors. eta vs tors. theta energy: -50.768 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: 10 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -465.368631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.368631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.738462 (E_RNA) where: Base-Base interactions energy: -342.329 where: short stacking energy: -117.354 Base-Backbone interact. energy: -0.783 local terms energy: -123.626420 where: bonds (distance) C4'-P energy: -17.909 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -30.130 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -34.867 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -524.579576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.579576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.318800 (E_RNA) where: Base-Base interactions energy: -379.337 where: short stacking energy: -148.833 Base-Backbone interact. energy: -0.123 local terms energy: -146.351849 where: bonds (distance) C4'-P energy: -22.463 bonds (distance) P-C4' energy: -28.232 flat angles C4'-P-C4' energy: -26.940 flat angles P-C4'-P energy: -21.966 tors. eta vs tors. theta energy: -46.751 Dist. restrs. and SS energy: 0.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.493 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -484.001101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.001101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.350096 (E_RNA) where: Base-Base interactions energy: -349.448 where: short stacking energy: -119.532 Base-Backbone interact. energy: -0.532 local terms energy: -135.370358 where: bonds (distance) C4'-P energy: -21.044 bonds (distance) P-C4' energy: -27.430 flat angles C4'-P-C4' energy: -30.074 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -38.606 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -333.180377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.180377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.490078 (E_RNA) where: Base-Base interactions energy: -238.716 where: short stacking energy: -88.580 Base-Backbone interact. energy: -0.131 local terms energy: -108.642259 where: bonds (distance) C4'-P energy: -22.514 bonds (distance) P-C4' energy: -23.394 flat angles C4'-P-C4' energy: -21.392 flat angles P-C4'-P energy: -11.597 tors. eta vs tors. theta energy: -29.745 Dist. restrs. and SS energy: 14.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -567.429722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.429722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.991216 (E_RNA) where: Base-Base interactions energy: -408.713 where: short stacking energy: -161.847 Base-Backbone interact. energy: -0.007 local terms energy: -159.290842 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -24.615 flat angles C4'-P-C4' energy: -32.690 flat angles P-C4'-P energy: -24.270 tors. eta vs tors. theta energy: -49.460 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.020 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -561.152566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.152566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.564949 (E_RNA) where: Base-Base interactions energy: -402.612 where: short stacking energy: -157.170 Base-Backbone interact. energy: 0.078 local terms energy: -159.031692 where: bonds (distance) C4'-P energy: -26.839 bonds (distance) P-C4' energy: -28.499 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -22.597 tors. eta vs tors. theta energy: -48.294 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -557.961850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.961850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.476897 (E_RNA) where: Base-Base interactions energy: -404.719 where: short stacking energy: -159.236 Base-Backbone interact. energy: -0.001 local terms energy: -153.756598 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -24.257 flat angles C4'-P-C4' energy: -34.363 flat angles P-C4'-P energy: -23.492 tors. eta vs tors. theta energy: -50.621 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -555.036899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.036899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.631444 (E_RNA) where: Base-Base interactions energy: -394.592 where: short stacking energy: -152.922 Base-Backbone interact. energy: -0.001 local terms energy: -161.052453 where: bonds (distance) C4'-P energy: -34.014 bonds (distance) P-C4' energy: -27.859 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -48.427 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -544.915925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.915925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.050689 (E_RNA) where: Base-Base interactions energy: -397.024 where: short stacking energy: -148.431 Base-Backbone interact. energy: -0.001 local terms energy: -148.026383 where: bonds (distance) C4'-P energy: -24.844 bonds (distance) P-C4' energy: -19.157 flat angles C4'-P-C4' energy: -32.004 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -544.703709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.703709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.023875 (E_RNA) where: Base-Base interactions energy: -386.251 where: short stacking energy: -146.609 Base-Backbone interact. energy: -0.001 local terms energy: -158.772155 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -28.326 flat angles C4'-P-C4' energy: -33.997 flat angles P-C4'-P energy: -22.798 tors. eta vs tors. theta energy: -50.612 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -534.740012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.740012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.640807 (E_RNA) where: Base-Base interactions energy: -380.974 where: short stacking energy: -140.973 Base-Backbone interact. energy: -0.001 local terms energy: -155.129812 where: bonds (distance) C4'-P energy: -29.727 bonds (distance) P-C4' energy: -26.496 flat angles C4'-P-C4' energy: -26.717 flat angles P-C4'-P energy: -22.733 tors. eta vs tors. theta energy: -49.457 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.464 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -457.543820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.543820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.701628 (E_RNA) where: Base-Base interactions energy: -332.963 where: short stacking energy: -117.868 Base-Backbone interact. energy: 0.949 local terms energy: -127.687206 where: bonds (distance) C4'-P energy: -28.299 bonds (distance) P-C4' energy: -27.769 flat angles C4'-P-C4' energy: -21.053 flat angles P-C4'-P energy: -13.940 tors. eta vs tors. theta energy: -36.626 Dist. restrs. and SS energy: 2.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -464.874908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.874908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.418440 (E_RNA) where: Base-Base interactions energy: -343.154 where: short stacking energy: -120.406 Base-Backbone interact. energy: 2.386 local terms energy: -126.406752 where: bonds (distance) C4'-P energy: -20.943 bonds (distance) P-C4' energy: -26.797 flat angles C4'-P-C4' energy: -27.928 flat angles P-C4'-P energy: -11.681 tors. eta vs tors. theta energy: -39.056 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.756 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -358.607728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.607728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.714770 (E_RNA) where: Base-Base interactions energy: -258.564 where: short stacking energy: -83.851 Base-Backbone interact. energy: -0.776 local terms energy: -111.374326 where: bonds (distance) C4'-P energy: -28.811 bonds (distance) P-C4' energy: -25.808 flat angles C4'-P-C4' energy: -16.516 flat angles P-C4'-P energy: -17.388 tors. eta vs tors. theta energy: -22.852 Dist. restrs. and SS energy: 12.107 (S_DIST_RNA) chem. 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: -560.499757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.499757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.871329 (E_RNA) where: Base-Base interactions energy: -397.512 where: short stacking energy: -154.423 Base-Backbone interact. energy: -0.133 local terms energy: -164.109340 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -29.578 flat angles P-C4'-P energy: -22.897 tors. eta vs tors. theta energy: -52.279 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.884 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -571.676726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.676726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.954562 (E_RNA) where: Base-Base interactions energy: -402.809 where: short stacking energy: -156.202 Base-Backbone interact. energy: -0.041 local terms energy: -169.104381 where: bonds (distance) C4'-P energy: -26.587 bonds (distance) P-C4' energy: -30.616 flat angles C4'-P-C4' energy: -34.646 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -50.986 Dist. restrs. and SS energy: 0.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -549.703628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.703628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.387317 (E_RNA) where: Base-Base interactions energy: -398.526 where: short stacking energy: -151.932 Base-Backbone interact. energy: -0.015 local terms energy: -151.846235 where: bonds (distance) C4'-P energy: -22.787 bonds (distance) P-C4' energy: -29.348 flat angles C4'-P-C4' energy: -30.825 flat angles P-C4'-P energy: -19.564 tors. eta vs tors. theta energy: -49.322 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: 4, replica: 3 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -557.690283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.690283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.996339 (E_RNA) where: Base-Base interactions energy: -400.641 where: short stacking energy: -153.611 Base-Backbone interact. energy: -0.001 local terms energy: -157.354529 where: bonds (distance) C4'-P energy: -24.934 bonds (distance) P-C4' energy: -26.608 flat angles C4'-P-C4' energy: -33.097 flat angles P-C4'-P energy: -23.065 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 0.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -550.871089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.871089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.250063 (E_RNA) where: Base-Base interactions energy: -406.869 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.002 local terms energy: -144.378703 where: bonds (distance) C4'-P energy: -28.786 bonds (distance) P-C4' energy: -14.722 flat angles C4'-P-C4' energy: -32.482 flat angles P-C4'-P energy: -16.740 tors. eta vs tors. theta energy: -51.649 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -532.728727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.728727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.422024 (E_RNA) where: Base-Base interactions energy: -386.881 where: short stacking energy: -152.886 Base-Backbone interact. energy: -0.287 local terms energy: -146.254344 where: bonds (distance) C4'-P energy: -17.546 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -27.145 flat angles P-C4'-P energy: -25.039 tors. eta vs tors. theta energy: -50.209 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: 9 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -538.746138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.746138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.116050 (E_RNA) where: Base-Base interactions energy: -387.669 where: short stacking energy: -148.978 Base-Backbone interact. energy: -0.001 local terms energy: -152.872891 where: bonds (distance) C4'-P energy: -27.347 bonds (distance) P-C4' energy: -29.712 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -19.209 tors. eta vs tors. theta energy: -48.091 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.426 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -476.339723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.339723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.865517 (E_RNA) where: Base-Base interactions energy: -349.074 where: short stacking energy: -121.955 Base-Backbone interact. energy: -0.291 local terms energy: -127.500294 where: bonds (distance) C4'-P energy: -20.997 bonds (distance) P-C4' energy: -29.261 flat angles C4'-P-C4' energy: -22.829 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: -39.792 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -456.057565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.057565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.434336 (E_RNA) where: Base-Base interactions energy: -329.881 where: short stacking energy: -105.965 Base-Backbone interact. energy: 0.193 local terms energy: -126.746033 where: bonds (distance) C4'-P energy: -27.227 bonds (distance) P-C4' energy: -25.603 flat angles C4'-P-C4' energy: -21.095 flat angles P-C4'-P energy: -18.951 tors. eta vs tors. theta energy: -33.870 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: 10, replica: 2 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -331.251120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.251120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.496196 (E_RNA) where: Base-Base interactions energy: -252.147 where: short stacking energy: -92.573 Base-Backbone interact. energy: -2.356 local terms energy: -87.992347 where: bonds (distance) C4'-P energy: -22.707 bonds (distance) P-C4' energy: -12.957 flat angles C4'-P-C4' energy: -19.716 flat angles P-C4'-P energy: -6.286 tors. eta vs tors. theta energy: -26.326 Dist. restrs. and SS energy: 11.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -572.683488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.683488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.100275 (E_RNA) where: Base-Base interactions energy: -410.039 where: short stacking energy: -162.693 Base-Backbone interact. energy: -0.279 local terms energy: -162.781596 where: bonds (distance) C4'-P energy: -22.446 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -31.451 flat angles P-C4'-P energy: -24.275 tors. eta vs tors. theta energy: -51.954 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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -564.788442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.788442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.098169 (E_RNA) where: Base-Base interactions energy: -403.646 where: short stacking energy: -154.766 Base-Backbone interact. energy: -0.007 local terms energy: -161.489693 where: bonds (distance) C4'-P energy: -27.686 bonds (distance) P-C4' energy: -28.846 flat angles C4'-P-C4' energy: -32.817 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -49.936 Dist. restrs. and SS energy: 0.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.044 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -544.593238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.593238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.885740 (E_RNA) where: Base-Base interactions energy: -398.816 where: short stacking energy: -154.803 Base-Backbone interact. energy: -0.001 local terms energy: -146.069247 where: bonds (distance) C4'-P energy: -23.056 bonds (distance) P-C4' energy: -23.618 flat angles C4'-P-C4' energy: -29.833 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -553.090114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.090114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.374771 (E_RNA) where: Base-Base interactions energy: -399.047 where: short stacking energy: -156.316 Base-Backbone interact. energy: -0.007 local terms energy: -154.320071 where: bonds (distance) C4'-P energy: -28.746 bonds (distance) P-C4' energy: -21.168 flat angles C4'-P-C4' energy: -33.735 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -48.913 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: 5 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -534.689194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.689194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.051982 (E_RNA) where: Base-Base interactions energy: -384.771 where: short stacking energy: -146.650 Base-Backbone interact. energy: -0.005 local terms energy: -150.275605 where: bonds (distance) C4'-P energy: -25.230 bonds (distance) P-C4' energy: -23.386 flat angles C4'-P-C4' energy: -29.033 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -48.073 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: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -535.285050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.285050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.464785 (E_RNA) where: Base-Base interactions energy: -385.232 where: short stacking energy: -140.652 Base-Backbone interact. energy: -0.004 local terms energy: -150.228847 where: bonds (distance) C4'-P energy: -30.302 bonds (distance) P-C4' energy: -24.608 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -20.670 tors. eta vs tors. theta energy: -47.526 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -534.881898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.881898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.175992 (E_RNA) where: Base-Base interactions energy: -381.398 where: short stacking energy: -150.184 Base-Backbone interact. energy: -0.590 local terms energy: -153.188142 where: bonds (distance) C4'-P energy: -29.009 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -27.467 flat angles P-C4'-P energy: -22.820 tors. eta vs tors. theta energy: -48.262 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: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -486.897409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.897409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.343219 (E_RNA) where: Base-Base interactions energy: -361.474 where: short stacking energy: -139.879 Base-Backbone interact. energy: 0.495 local terms energy: -127.364612 where: bonds (distance) C4'-P energy: -17.821 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -25.524 flat angles P-C4'-P energy: -17.736 tors. eta vs tors. theta energy: -40.655 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: 9, replica: 10 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -440.822885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.822885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.253117 (E_RNA) where: Base-Base interactions energy: -320.089 where: short stacking energy: -114.892 Base-Backbone interact. energy: 6.208 local terms energy: -130.412608 where: bonds (distance) C4'-P energy: -15.709 bonds (distance) P-C4' energy: -28.738 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -17.431 tors. eta vs tors. theta energy: -39.137 Dist. restrs. and SS energy: 3.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.040 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -350.352345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.352345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.374817 (E_RNA) where: Base-Base interactions energy: -251.964 where: short stacking energy: -95.238 Base-Backbone interact. energy: 2.637 local terms energy: -113.126959 where: bonds (distance) C4'-P energy: -28.008 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -23.460 flat angles P-C4'-P energy: -4.752 tors. eta vs tors. theta energy: -29.126 Dist. restrs. and SS energy: 12.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.079 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -569.227631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.227631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.490139 (E_RNA) where: Base-Base interactions energy: -404.337 where: short stacking energy: -148.814 Base-Backbone interact. energy: -0.244 local terms energy: -164.909799 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -25.422 tors. eta vs tors. theta energy: -48.419 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: 391 Temperature: 0.950000 Total energy: -567.145931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.145931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.282586 (E_RNA) where: Base-Base interactions energy: -406.690 where: short stacking energy: -152.866 Base-Backbone interact. energy: -0.004 local terms energy: -160.588580 where: bonds (distance) C4'-P energy: -24.189 bonds (distance) P-C4' energy: -32.152 flat angles C4'-P-C4' energy: -30.637 flat angles P-C4'-P energy: -22.999 tors. eta vs tors. theta energy: -50.612 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: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -553.219026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.219026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.572220 (E_RNA) where: Base-Base interactions energy: -399.193 where: short stacking energy: -153.223 Base-Backbone interact. energy: -0.139 local terms energy: -155.703474 where: bonds (distance) C4'-P energy: -26.375 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -30.372 flat angles P-C4'-P energy: -24.250 tors. eta vs tors. theta energy: -49.861 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.463 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -545.078546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.078546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.897699 (E_RNA) where: Base-Base interactions energy: -394.952 where: short stacking energy: -155.565 Base-Backbone interact. energy: -0.001 local terms energy: -150.945089 where: bonds (distance) C4'-P energy: -28.772 bonds (distance) P-C4' energy: -23.054 flat angles C4'-P-C4' energy: -31.903 flat angles P-C4'-P energy: -20.396 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -551.173124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.173124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.251328 (E_RNA) where: Base-Base interactions energy: -397.037 where: short stacking energy: -153.036 Base-Backbone interact. energy: -0.000 local terms energy: -154.214234 where: bonds (distance) C4'-P energy: -23.654 bonds (distance) P-C4' energy: -28.165 flat angles C4'-P-C4' energy: -29.331 flat angles P-C4'-P energy: -25.044 tors. eta vs tors. theta energy: -48.020 Dist. restrs. and SS energy: 0.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -532.514607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.514607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.374013 (E_RNA) where: Base-Base interactions energy: -397.454 where: short stacking energy: -154.251 Base-Backbone interact. energy: -0.006 local terms energy: -135.914281 where: bonds (distance) C4'-P energy: -16.498 bonds (distance) P-C4' energy: -26.695 flat angles C4'-P-C4' energy: -24.674 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -48.965 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: 7, replica: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -529.744626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.744626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.421523 (E_RNA) where: Base-Base interactions energy: -385.345 where: short stacking energy: -149.499 Base-Backbone interact. energy: -0.160 local terms energy: -144.916097 where: bonds (distance) C4'-P energy: -27.188 bonds (distance) P-C4' energy: -10.474 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -24.785 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -460.567425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.567425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.824454 (E_RNA) where: Base-Base interactions energy: -334.577 where: short stacking energy: -116.844 Base-Backbone interact. energy: 0.031 local terms energy: -128.277824 where: bonds (distance) C4'-P energy: -22.475 bonds (distance) P-C4' energy: -23.799 flat angles C4'-P-C4' energy: -26.245 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -35.855 Dist. restrs. and SS energy: 2.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -487.022365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.022365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.308818 (E_RNA) where: Base-Base interactions energy: -365.412 where: short stacking energy: -135.301 Base-Backbone interact. energy: 0.110 local terms energy: -123.006728 where: bonds (distance) C4'-P energy: -24.399 bonds (distance) P-C4' energy: -17.220 flat angles C4'-P-C4' energy: -22.919 flat angles P-C4'-P energy: -18.505 tors. eta vs tors. theta energy: -39.963 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: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -348.680863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.680863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.465165 (E_RNA) where: Base-Base interactions energy: -251.081 where: short stacking energy: -92.002 Base-Backbone interact. energy: 3.882 local terms energy: -114.646350 where: bonds (distance) C4'-P energy: -26.722 bonds (distance) P-C4' energy: -20.046 flat angles C4'-P-C4' energy: -23.268 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -27.590 Dist. restrs. and SS energy: 11.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.380 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -573.132423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.132423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.369081 (E_RNA) where: Base-Base interactions energy: -409.971 where: short stacking energy: -159.970 Base-Backbone interact. energy: -0.003 local terms energy: -163.395049 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -27.350 flat angles C4'-P-C4' energy: -31.471 flat angles P-C4'-P energy: -28.320 tors. eta vs tors. theta energy: -50.468 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: 392 Temperature: 0.950000 Total energy: -566.284950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.284950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.382508 (E_RNA) where: Base-Base interactions energy: -400.444 where: short stacking energy: -147.507 Base-Backbone interact. energy: -0.004 local terms energy: -165.934295 where: bonds (distance) C4'-P energy: -25.140 bonds (distance) P-C4' energy: -32.696 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -26.075 tors. eta vs tors. theta energy: -49.267 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -557.809512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.809512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.014949 (E_RNA) where: Base-Base interactions energy: -402.434 where: short stacking energy: -157.695 Base-Backbone interact. energy: -0.014 local terms energy: -156.813935 where: bonds (distance) C4'-P energy: -25.888 bonds (distance) P-C4' energy: -25.765 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: -50.065 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.247 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -550.553854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.553854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.865004 (E_RNA) where: Base-Base interactions energy: -405.183 where: short stacking energy: -157.665 Base-Backbone interact. energy: -0.001 local terms energy: -145.680232 where: bonds (distance) C4'-P energy: -15.734 bonds (distance) P-C4' energy: -22.119 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -27.497 tors. eta vs tors. theta energy: -48.373 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: 392 Temperature: 1.100000 Total energy: -545.704028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.704028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.163000 (E_RNA) where: Base-Base interactions energy: -388.381 where: short stacking energy: -148.341 Base-Backbone interact. energy: -0.005 local terms energy: -157.777509 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -28.177 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -20.976 tors. eta vs tors. theta energy: -50.570 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: 4 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -539.024028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.024028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.657746 (E_RNA) where: Base-Base interactions energy: -386.580 where: short stacking energy: -149.561 Base-Backbone interact. energy: -0.000 local terms energy: -153.077501 where: bonds (distance) C4'-P energy: -26.389 bonds (distance) P-C4' energy: -25.719 flat angles C4'-P-C4' energy: -30.714 flat angles P-C4'-P energy: -22.894 tors. eta vs tors. theta energy: -47.362 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: 7, replica: 8 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -540.056305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.056305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.479064 (E_RNA) where: Base-Base interactions energy: -385.174 where: short stacking energy: -144.819 Base-Backbone interact. energy: -0.001 local terms energy: -155.304178 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -22.678 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -21.638 tors. eta vs tors. theta energy: -49.839 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: 10 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -465.675775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.675775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.162137 (E_RNA) where: Base-Base interactions energy: -332.530 where: short stacking energy: -121.279 Base-Backbone interact. energy: 0.012 local terms energy: -134.818420 where: bonds (distance) C4'-P energy: -21.162 bonds (distance) P-C4' energy: -21.245 flat angles C4'-P-C4' energy: -30.837 flat angles P-C4'-P energy: -22.566 tors. eta vs tors. theta energy: -39.008 Dist. restrs. and SS energy: 1.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.174 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -483.876401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.876401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.528599 (E_RNA) where: Base-Base interactions energy: -353.282 where: short stacking energy: -127.582 Base-Backbone interact. energy: 0.388 local terms energy: -132.634802 where: bonds (distance) C4'-P energy: -25.227 bonds (distance) P-C4' energy: -20.793 flat angles C4'-P-C4' energy: -26.927 flat angles P-C4'-P energy: -18.855 tors. eta vs tors. theta energy: -40.832 Dist. restrs. and SS energy: 1.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -340.253345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.253345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.337046 (E_RNA) where: Base-Base interactions energy: -257.323 where: short stacking energy: -84.086 Base-Backbone interact. energy: -0.212 local terms energy: -91.802346 where: bonds (distance) C4'-P energy: -19.590 bonds (distance) P-C4' energy: -13.113 flat angles C4'-P-C4' energy: -17.371 flat angles P-C4'-P energy: -17.698 tors. eta vs tors. theta energy: -24.031 Dist. restrs. and SS energy: 8.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -570.520510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.520510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.042773 (E_RNA) where: Base-Base interactions energy: -404.674 where: short stacking energy: -159.575 Base-Backbone interact. energy: -0.413 local terms energy: -166.142623 where: bonds (distance) C4'-P energy: -31.311 bonds (distance) P-C4' energy: -27.184 flat angles C4'-P-C4' energy: -31.035 flat angles P-C4'-P energy: -25.916 tors. eta vs tors. theta energy: -50.697 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -565.501888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.501888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.756135 (E_RNA) where: Base-Base interactions energy: -404.775 where: short stacking energy: -155.226 Base-Backbone interact. energy: -0.061 local terms energy: -161.714560 where: bonds (distance) C4'-P energy: -26.005 bonds (distance) P-C4' energy: -29.274 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -25.430 tors. eta vs tors. theta energy: -50.328 Dist. restrs. and SS energy: 0.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.794 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -553.618100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.618100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.927855 (E_RNA) where: Base-Base interactions energy: -399.465 where: short stacking energy: -149.611 Base-Backbone interact. energy: -0.001 local terms energy: -154.461847 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -29.166 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -50.467 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -549.335339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.335339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.518950 (E_RNA) where: Base-Base interactions energy: -397.678 where: short stacking energy: -153.276 Base-Backbone interact. energy: -0.605 local terms energy: -151.236053 where: bonds (distance) C4'-P energy: -24.853 bonds (distance) P-C4' energy: -25.582 flat angles C4'-P-C4' energy: -32.693 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -48.559 Dist. restrs. and SS energy: 0.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -548.622419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.622419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.881437 (E_RNA) where: Base-Base interactions energy: -394.104 where: short stacking energy: -152.051 Base-Backbone interact. energy: -0.123 local terms energy: -154.654211 where: bonds (distance) C4'-P energy: -26.803 bonds (distance) P-C4' energy: -26.962 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -49.993 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -539.328946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.328946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.600725 (E_RNA) where: Base-Base interactions energy: -384.561 where: short stacking energy: -147.472 Base-Backbone interact. energy: -0.001 local terms energy: -155.038311 where: bonds (distance) C4'-P energy: -28.205 bonds (distance) P-C4' energy: -28.844 flat angles C4'-P-C4' energy: -25.706 flat angles P-C4'-P energy: -23.444 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -537.709438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.709438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.868268 (E_RNA) where: Base-Base interactions energy: -391.252 where: short stacking energy: -146.473 Base-Backbone interact. energy: -0.003 local terms energy: -146.613168 where: bonds (distance) C4'-P energy: -18.418 bonds (distance) P-C4' energy: -28.892 flat angles C4'-P-C4' energy: -29.813 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -48.240 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -489.512553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.512553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.345027 (E_RNA) where: Base-Base interactions energy: -368.212 where: short stacking energy: -130.442 Base-Backbone interact. energy: 2.375 local terms energy: -124.508479 where: bonds (distance) C4'-P energy: -12.316 bonds (distance) P-C4' energy: -23.435 flat angles C4'-P-C4' energy: -25.790 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -41.255 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -472.453270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.453270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.082477 (E_RNA) where: Base-Base interactions energy: -344.486 where: short stacking energy: -118.122 Base-Backbone interact. energy: 0.477 local terms energy: -129.072804 where: bonds (distance) C4'-P energy: -21.228 bonds (distance) P-C4' energy: -22.560 flat angles C4'-P-C4' energy: -24.473 flat angles P-C4'-P energy: -22.347 tors. eta vs tors. theta energy: -38.465 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -327.891257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.891257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.501050 (E_RNA) where: Base-Base interactions energy: -253.816 where: short stacking energy: -83.805 Base-Backbone interact. energy: -0.564 local terms energy: -87.718844 where: bonds (distance) C4'-P energy: -17.781 bonds (distance) P-C4' energy: -12.069 flat angles C4'-P-C4' energy: -20.626 flat angles P-C4'-P energy: -19.237 tors. eta vs tors. theta energy: -18.006 Dist. restrs. and SS energy: 13.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.597 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -572.074458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.074458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.301543 (E_RNA) where: Base-Base interactions energy: -411.743 where: short stacking energy: -165.048 Base-Backbone interact. energy: -0.002 local terms energy: -161.898664 where: bonds (distance) C4'-P energy: -26.621 bonds (distance) P-C4' energy: -26.915 flat angles C4'-P-C4' energy: -30.191 flat angles P-C4'-P energy: -25.636 tors. eta vs tors. theta energy: -52.536 Dist. restrs. and SS energy: 0.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.342 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -566.578137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.578137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.064830 (E_RNA) where: Base-Base interactions energy: -405.930 where: short stacking energy: -160.363 Base-Backbone interact. energy: -0.001 local terms energy: -161.133646 where: bonds (distance) C4'-P energy: -17.175 bonds (distance) P-C4' energy: -32.098 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -25.426 tors. eta vs tors. theta energy: -51.311 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: 3, replica: 9 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -558.856681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.856681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.154310 (E_RNA) where: Base-Base interactions energy: -403.342 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.000 local terms energy: -155.811742 where: bonds (distance) C4'-P energy: -26.740 bonds (distance) P-C4' energy: -22.405 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -50.588 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -551.291122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.291122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.009890 (E_RNA) where: Base-Base interactions energy: -391.202 where: short stacking energy: -150.064 Base-Backbone interact. energy: 0.730 local terms energy: -161.538414 where: bonds (distance) C4'-P energy: -27.232 bonds (distance) P-C4' energy: -33.237 flat angles C4'-P-C4' energy: -26.304 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -50.233 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: 5, replica: 8 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -543.705711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.705711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.866858 (E_RNA) where: Base-Base interactions energy: -394.850 where: short stacking energy: -152.448 Base-Backbone interact. energy: -0.001 local terms energy: -149.014986 where: bonds (distance) C4'-P energy: -21.178 bonds (distance) P-C4' energy: -24.654 flat angles C4'-P-C4' energy: -32.493 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -48.426 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: 5 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -539.170142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.170142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.293131 (E_RNA) where: Base-Base interactions energy: -401.289 where: short stacking energy: -152.077 Base-Backbone interact. energy: -0.042 local terms energy: -137.962673 where: bonds (distance) C4'-P energy: -15.152 bonds (distance) P-C4' energy: -22.660 flat angles C4'-P-C4' energy: -28.093 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -47.676 Dist. restrs. and SS energy: 0.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -518.711386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.711386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.519620 (E_RNA) where: Base-Base interactions energy: -374.846 where: short stacking energy: -144.815 Base-Backbone interact. energy: -0.248 local terms energy: -144.425019 where: bonds (distance) C4'-P energy: -18.383 bonds (distance) P-C4' energy: -28.118 flat angles C4'-P-C4' energy: -25.199 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -49.666 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: 7 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -487.670167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.670167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.291928 (E_RNA) where: Base-Base interactions energy: -360.852 where: short stacking energy: -127.100 Base-Backbone interact. energy: 0.150 local terms energy: -127.590464 where: bonds (distance) C4'-P energy: -26.240 bonds (distance) P-C4' energy: -18.949 flat angles C4'-P-C4' energy: -25.567 flat angles P-C4'-P energy: -16.299 tors. eta vs tors. theta energy: -40.535 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -464.353373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.353373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.486330 (E_RNA) where: Base-Base interactions energy: -332.103 where: short stacking energy: -124.409 Base-Backbone interact. energy: 4.701 local terms energy: -139.084139 where: bonds (distance) C4'-P energy: -27.431 bonds (distance) P-C4' energy: -27.200 flat angles C4'-P-C4' energy: -25.244 flat angles P-C4'-P energy: -20.608 tors. eta vs tors. theta energy: -38.601 Dist. restrs. and SS energy: 2.133 (S_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: 394 Temperature: 1.350000 Total energy: -306.118228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.118228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.320929 (E_RNA) where: Base-Base interactions energy: -232.078 where: short stacking energy: -80.470 Base-Backbone interact. energy: -1.450 local terms energy: -86.302106 where: bonds (distance) C4'-P energy: -19.528 bonds (distance) P-C4' energy: -8.523 flat angles C4'-P-C4' energy: -24.351 flat angles P-C4'-P energy: -10.456 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 13.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.509 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -577.074669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.074669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.441474 (E_RNA) where: Base-Base interactions energy: -405.223 where: short stacking energy: -160.189 Base-Backbone interact. energy: -0.000 local terms energy: -173.756118 where: bonds (distance) C4'-P energy: -28.497 bonds (distance) P-C4' energy: -32.595 flat angles C4'-P-C4' energy: -33.726 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: -52.480 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.538 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -556.229435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.229435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.850813 (E_RNA) where: Base-Base interactions energy: -396.811 where: short stacking energy: -152.665 Base-Backbone interact. energy: -0.003 local terms energy: -160.036997 where: bonds (distance) C4'-P energy: -24.462 bonds (distance) P-C4' energy: -34.165 flat angles C4'-P-C4' energy: -31.310 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -48.110 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -569.328108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.328108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.645946 (E_RNA) where: Base-Base interactions energy: -403.187 where: short stacking energy: -155.889 Base-Backbone interact. energy: -0.000 local terms energy: -166.458621 where: bonds (distance) C4'-P energy: -32.693 bonds (distance) P-C4' energy: -24.656 flat angles C4'-P-C4' energy: -30.301 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -52.909 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -554.123420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.123420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.570629 (E_RNA) where: Base-Base interactions energy: -398.220 where: short stacking energy: -155.789 Base-Backbone interact. energy: -0.007 local terms energy: -156.343648 where: bonds (distance) C4'-P energy: -27.938 bonds (distance) P-C4' energy: -24.172 flat angles C4'-P-C4' energy: -29.247 flat angles P-C4'-P energy: -25.500 tors. eta vs tors. theta energy: -49.487 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: 1 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -547.634073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.634073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.876242 (E_RNA) where: Base-Base interactions energy: -397.569 where: short stacking energy: -150.392 Base-Backbone interact. energy: -0.000 local terms energy: -150.307170 where: bonds (distance) C4'-P energy: -24.845 bonds (distance) P-C4' energy: -26.372 flat angles C4'-P-C4' energy: -29.108 flat angles P-C4'-P energy: -19.571 tors. eta vs tors. theta energy: -50.410 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -527.070210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.070210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.244869 (E_RNA) where: Base-Base interactions energy: -382.980 where: short stacking energy: -147.596 Base-Backbone interact. energy: -0.120 local terms energy: -144.144770 where: bonds (distance) C4'-P energy: -25.125 bonds (distance) P-C4' energy: -22.172 flat angles C4'-P-C4' energy: -30.416 flat angles P-C4'-P energy: -18.422 tors. eta vs tors. theta energy: -48.009 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: 395 Temperature: 1.200000 Total energy: -524.206304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.206304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.705206 (E_RNA) where: Base-Base interactions energy: -380.677 where: short stacking energy: -139.494 Base-Backbone interact. energy: -0.002 local terms energy: -144.026126 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -23.271 flat angles C4'-P-C4' energy: -24.705 flat angles P-C4'-P energy: -23.253 tors. eta vs tors. theta energy: -49.528 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -465.787639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.787639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.469485 (E_RNA) where: Base-Base interactions energy: -343.119 where: short stacking energy: -127.690 Base-Backbone interact. energy: -0.845 local terms energy: -122.505128 where: bonds (distance) C4'-P energy: -23.305 bonds (distance) P-C4' energy: -17.198 flat angles C4'-P-C4' energy: -26.847 flat angles P-C4'-P energy: -13.818 tors. eta vs tors. theta energy: -41.337 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: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -471.899724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.899724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.707734 (E_RNA) where: Base-Base interactions energy: -338.958 where: short stacking energy: -119.932 Base-Backbone interact. energy: -0.031 local terms energy: -133.717900 where: bonds (distance) C4'-P energy: -26.504 bonds (distance) P-C4' energy: -20.436 flat angles C4'-P-C4' energy: -28.850 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: -35.522 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -330.526292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.526292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.914680 (E_RNA) where: Base-Base interactions energy: -261.024 where: short stacking energy: -87.386 Base-Backbone interact. energy: 1.751 local terms energy: -91.747878 where: bonds (distance) C4'-P energy: -12.392 bonds (distance) P-C4' energy: -21.176 flat angles C4'-P-C4' energy: -20.885 flat angles P-C4'-P energy: -13.826 tors. eta vs tors. theta energy: -23.469 Dist. restrs. and SS energy: 18.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.106 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -573.859333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.859333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.433402 (E_RNA) where: Base-Base interactions energy: -401.627 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.001 local terms energy: -173.299482 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -29.716 flat angles C4'-P-C4' energy: -34.387 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -52.258 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.495 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -557.506100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.506100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.670183 (E_RNA) where: Base-Base interactions energy: -403.789 where: short stacking energy: -152.003 Base-Backbone interact. energy: -0.001 local terms energy: -153.880737 where: bonds (distance) C4'-P energy: -19.103 bonds (distance) P-C4' energy: -30.481 flat angles C4'-P-C4' energy: -30.647 flat angles P-C4'-P energy: -24.474 tors. eta vs tors. theta energy: -49.176 Dist. restrs. and SS energy: 0.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -553.845783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.845783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.385824 (E_RNA) where: Base-Base interactions energy: -400.232 where: short stacking energy: -152.867 Base-Backbone interact. energy: -0.001 local terms energy: -154.153013 where: bonds (distance) C4'-P energy: -21.640 bonds (distance) P-C4' energy: -22.912 flat angles C4'-P-C4' energy: -33.771 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -48.927 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: 4, replica: 8 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -549.988637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.988637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.783694 (E_RNA) where: Base-Base interactions energy: -387.737 where: short stacking energy: -151.532 Base-Backbone interact. energy: -0.013 local terms energy: -163.033605 where: bonds (distance) C4'-P energy: -32.472 bonds (distance) P-C4' energy: -28.873 flat angles C4'-P-C4' energy: -29.180 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -49.666 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -532.474897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.474897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.844147 (E_RNA) where: Base-Base interactions energy: -382.411 where: short stacking energy: -145.183 Base-Backbone interact. energy: -0.002 local terms energy: -150.431364 where: bonds (distance) C4'-P energy: -23.675 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -27.684 flat angles P-C4'-P energy: -24.531 tors. eta vs tors. theta energy: -47.152 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: 1 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -538.625880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.625880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.229133 (E_RNA) where: Base-Base interactions energy: -390.305 where: short stacking energy: -151.003 Base-Backbone interact. energy: -0.350 local terms energy: -148.574097 where: bonds (distance) C4'-P energy: -22.570 bonds (distance) P-C4' energy: -23.302 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -23.878 tors. eta vs tors. theta energy: -50.135 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -524.534552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.534552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.903014 (E_RNA) where: Base-Base interactions energy: -374.558 where: short stacking energy: -141.695 Base-Backbone interact. energy: -0.000 local terms energy: -150.344136 where: bonds (distance) C4'-P energy: -24.317 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -29.869 flat angles P-C4'-P energy: -19.470 tors. eta vs tors. theta energy: -48.516 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -471.032686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.032686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.707735 (E_RNA) where: Base-Base interactions energy: -348.519 where: short stacking energy: -126.054 Base-Backbone interact. energy: -1.218 local terms energy: -125.969935 where: bonds (distance) C4'-P energy: -18.004 bonds (distance) P-C4' energy: -22.740 flat angles C4'-P-C4' energy: -27.383 flat angles P-C4'-P energy: -19.460 tors. eta vs tors. theta energy: -38.382 Dist. restrs. and SS energy: 4.675 (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: 7 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -459.859408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.859408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.437559 (E_RNA) where: Base-Base interactions energy: -338.341 where: short stacking energy: -125.700 Base-Backbone interact. energy: 1.306 local terms energy: -123.403118 where: bonds (distance) C4'-P energy: -18.610 bonds (distance) P-C4' energy: -22.908 flat angles C4'-P-C4' energy: -23.206 flat angles P-C4'-P energy: -19.036 tors. eta vs tors. theta energy: -39.643 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -324.583234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.583234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.707536 (E_RNA) where: Base-Base interactions energy: -251.019 where: short stacking energy: -82.633 Base-Backbone interact. energy: -0.417 local terms energy: -88.272228 where: bonds (distance) C4'-P energy: -17.548 bonds (distance) P-C4' energy: -18.874 flat angles C4'-P-C4' energy: -20.633 flat angles P-C4'-P energy: -8.379 tors. eta vs tors. theta energy: -22.839 Dist. restrs. and SS energy: 15.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -573.358420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.358420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.693714 (E_RNA) where: Base-Base interactions energy: -411.353 where: short stacking energy: -165.471 Base-Backbone interact. energy: -0.001 local terms energy: -162.626380 where: bonds (distance) C4'-P energy: -31.334 bonds (distance) P-C4' energy: -26.786 flat angles C4'-P-C4' energy: -29.648 flat angles P-C4'-P energy: -24.322 tors. eta vs tors. theta energy: -50.537 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.286 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -565.063933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.063933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.493578 (E_RNA) where: Base-Base interactions energy: -402.802 where: short stacking energy: -151.301 Base-Backbone interact. energy: -0.000 local terms energy: -162.691167 where: bonds (distance) C4'-P energy: -27.784 bonds (distance) P-C4' energy: -27.229 flat angles C4'-P-C4' energy: -31.020 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -563.137653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.137653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.331559 (E_RNA) where: Base-Base interactions energy: -400.820 where: short stacking energy: -153.482 Base-Backbone interact. energy: 0.120 local terms energy: -162.631622 where: bonds (distance) C4'-P energy: -27.693 bonds (distance) P-C4' energy: -22.021 flat angles C4'-P-C4' energy: -34.624 flat angles P-C4'-P energy: -25.778 tors. eta vs tors. theta energy: -52.516 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -556.667494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.667494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.235258 (E_RNA) where: Base-Base interactions energy: -405.232 where: short stacking energy: -159.550 Base-Backbone interact. energy: -0.001 local terms energy: -152.001337 where: bonds (distance) C4'-P energy: -25.937 bonds (distance) P-C4' energy: -20.540 flat angles C4'-P-C4' energy: -31.510 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -538.164953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.164953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.668147 (E_RNA) where: Base-Base interactions energy: -393.395 where: short stacking energy: -147.084 Base-Backbone interact. energy: -0.006 local terms energy: -145.266870 where: bonds (distance) C4'-P energy: -21.128 bonds (distance) P-C4' energy: -26.782 flat angles C4'-P-C4' energy: -27.994 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -48.466 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -539.561051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.561051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.763867 (E_RNA) where: Base-Base interactions energy: -402.345 where: short stacking energy: -157.974 Base-Backbone interact. energy: -0.012 local terms energy: -137.407034 where: bonds (distance) C4'-P energy: -12.091 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -28.313 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -49.372 Dist. restrs. and SS energy: 0.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -521.810483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.810483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.357211 (E_RNA) where: Base-Base interactions energy: -376.487 where: short stacking energy: -144.453 Base-Backbone interact. energy: -0.487 local terms energy: -145.383599 where: bonds (distance) C4'-P energy: -23.151 bonds (distance) P-C4' energy: -25.360 flat angles C4'-P-C4' energy: -29.489 flat angles P-C4'-P energy: -18.173 tors. eta vs tors. theta energy: -49.211 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: 8, replica: 7 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -494.738705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.738705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.113101 (E_RNA) where: Base-Base interactions energy: -369.693 where: short stacking energy: -139.233 Base-Backbone interact. energy: -0.407 local terms energy: -125.012417 where: bonds (distance) C4'-P energy: -21.759 bonds (distance) P-C4' energy: -23.283 flat angles C4'-P-C4' energy: -21.559 flat angles P-C4'-P energy: -18.311 tors. eta vs tors. theta energy: -40.101 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -470.059696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.059696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.854113 (E_RNA) where: Base-Base interactions energy: -344.347 where: short stacking energy: -119.763 Base-Backbone interact. energy: 0.703 local terms energy: -127.209710 where: bonds (distance) C4'-P energy: -23.476 bonds (distance) P-C4' energy: -22.796 flat angles C4'-P-C4' energy: -30.272 flat angles P-C4'-P energy: -13.334 tors. eta vs tors. theta energy: -37.332 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: 10, replica: 2 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -341.340133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.340133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.553554 (E_RNA) where: Base-Base interactions energy: -254.557 where: short stacking energy: -79.170 Base-Backbone interact. energy: -0.417 local terms energy: -97.802003 where: bonds (distance) C4'-P energy: -22.240 bonds (distance) P-C4' energy: -22.117 flat angles C4'-P-C4' energy: -14.925 flat angles P-C4'-P energy: -15.420 tors. eta vs tors. theta energy: -23.100 Dist. restrs. and SS energy: 9.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.223 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -571.775520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.775520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107560 (E_RNA) where: Base-Base interactions energy: -405.890 where: short stacking energy: -155.933 Base-Backbone interact. energy: -0.002 local terms energy: -166.214950 where: bonds (distance) C4'-P energy: -25.843 bonds (distance) P-C4' energy: -28.982 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -23.800 tors. eta vs tors. theta energy: -51.536 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -565.458366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.458366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.860617 (E_RNA) where: Base-Base interactions energy: -407.712 where: short stacking energy: -161.508 Base-Backbone interact. energy: -0.001 local terms energy: -158.147559 where: bonds (distance) C4'-P energy: -26.826 bonds (distance) P-C4' energy: -28.395 flat angles C4'-P-C4' energy: -32.511 flat angles P-C4'-P energy: -20.451 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -560.114759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.114759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.428229 (E_RNA) where: Base-Base interactions energy: -394.683 where: short stacking energy: -151.149 Base-Backbone interact. energy: -0.003 local terms energy: -165.742633 where: bonds (distance) C4'-P energy: -26.979 bonds (distance) P-C4' energy: -34.058 flat angles C4'-P-C4' energy: -27.730 flat angles P-C4'-P energy: -25.842 tors. eta vs tors. theta energy: -51.133 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -556.438592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.438592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.629103 (E_RNA) where: Base-Base interactions energy: -398.137 where: short stacking energy: -155.810 Base-Backbone interact. energy: -0.041 local terms energy: -158.451040 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -23.995 flat angles C4'-P-C4' energy: -34.095 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -49.111 Dist. restrs. and SS energy: 0.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -542.668343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.668343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.291736 (E_RNA) where: Base-Base interactions energy: -388.631 where: short stacking energy: -145.730 Base-Backbone interact. energy: -0.001 local terms energy: -154.660117 where: bonds (distance) C4'-P energy: -24.785 bonds (distance) P-C4' energy: -25.026 flat angles C4'-P-C4' energy: -31.306 flat angles P-C4'-P energy: -21.050 tors. eta vs tors. theta energy: -52.493 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -533.367519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.367519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.736429 (E_RNA) where: Base-Base interactions energy: -384.649 where: short stacking energy: -151.290 Base-Backbone interact. energy: 1.113 local terms energy: -150.200868 where: bonds (distance) C4'-P energy: -27.360 bonds (distance) P-C4' energy: -25.789 flat angles C4'-P-C4' energy: -29.055 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -50.323 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: 7, replica: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -533.166940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.166940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.681305 (E_RNA) where: Base-Base interactions energy: -379.457 where: short stacking energy: -136.813 Base-Backbone interact. energy: -0.003 local terms energy: -155.221826 where: bonds (distance) C4'-P energy: -28.909 bonds (distance) P-C4' energy: -28.784 flat angles C4'-P-C4' energy: -28.351 flat angles P-C4'-P energy: -23.842 tors. eta vs tors. theta energy: -45.337 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -482.976559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.976559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.839348 (E_RNA) where: Base-Base interactions energy: -346.935 where: short stacking energy: -119.749 Base-Backbone interact. energy: 0.087 local terms energy: -136.991413 where: bonds (distance) C4'-P energy: -20.388 bonds (distance) P-C4' energy: -24.121 flat angles C4'-P-C4' energy: -27.106 flat angles P-C4'-P energy: -22.443 tors. eta vs tors. theta energy: -42.932 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: 9, replica: 10 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -468.097540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.097540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.539156 (E_RNA) where: Base-Base interactions energy: -332.792 where: short stacking energy: -116.466 Base-Backbone interact. energy: 1.036 local terms energy: -137.783719 where: bonds (distance) C4'-P energy: -24.672 bonds (distance) P-C4' energy: -22.742 flat angles C4'-P-C4' energy: -30.460 flat angles P-C4'-P energy: -22.608 tors. eta vs tors. theta energy: -37.302 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: 10, replica: 2 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -283.411093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.411093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.508742 (E_RNA) where: Base-Base interactions energy: -194.950 where: short stacking energy: -72.902 Base-Backbone interact. energy: -0.354 local terms energy: -103.012285 where: bonds (distance) C4'-P energy: -21.658 bonds (distance) P-C4' energy: -27.501 flat angles C4'-P-C4' energy: -24.329 flat angles P-C4'-P energy: -13.373 tors. eta vs tors. theta energy: -16.152 Dist. restrs. and SS energy: 13.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.808 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -564.082850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.082850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.516242 (E_RNA) where: Base-Base interactions energy: -399.555 where: short stacking energy: -154.029 Base-Backbone interact. energy: -0.019 local terms energy: -164.942265 where: bonds (distance) C4'-P energy: -29.201 bonds (distance) P-C4' energy: -27.735 flat angles C4'-P-C4' energy: -31.496 flat angles P-C4'-P energy: -25.310 tors. eta vs tors. theta energy: -51.200 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -558.991289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.991289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.340494 (E_RNA) where: Base-Base interactions energy: -398.994 where: short stacking energy: -151.897 Base-Backbone interact. energy: -0.577 local terms energy: -159.768972 where: bonds (distance) C4'-P energy: -29.052 bonds (distance) P-C4' energy: -24.959 flat angles C4'-P-C4' energy: -31.288 flat angles P-C4'-P energy: -25.740 tors. eta vs tors. theta energy: -48.730 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: 399 Temperature: 1.000000 Total energy: -559.425881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.425881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.614675 (E_RNA) where: Base-Base interactions energy: -399.440 where: short stacking energy: -152.098 Base-Backbone interact. energy: -0.001 local terms energy: -160.173566 where: bonds (distance) C4'-P energy: -27.487 bonds (distance) P-C4' energy: -31.183 flat angles C4'-P-C4' energy: -29.435 flat angles P-C4'-P energy: -23.498 tors. eta vs tors. theta energy: -48.569 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: 8 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -555.498483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.498483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.224118 (E_RNA) where: Base-Base interactions energy: -388.669 where: short stacking energy: -152.953 Base-Backbone interact. energy: -0.001 local terms energy: -167.553959 where: bonds (distance) C4'-P energy: -30.474 bonds (distance) P-C4' energy: -28.773 flat angles C4'-P-C4' energy: -28.127 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -51.918 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: 5, replica: 1 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -542.714430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.714430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.999819 (E_RNA) where: Base-Base interactions energy: -396.935 where: short stacking energy: -153.939 Base-Backbone interact. energy: -0.001 local terms energy: -146.063445 where: bonds (distance) C4'-P energy: -20.309 bonds (distance) P-C4' energy: -27.244 flat angles C4'-P-C4' energy: -30.768 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -538.431340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.431340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.975288 (E_RNA) where: Base-Base interactions energy: -385.471 where: short stacking energy: -147.628 Base-Backbone interact. energy: -0.001 local terms energy: -153.503378 where: bonds (distance) C4'-P energy: -20.006 bonds (distance) P-C4' energy: -28.427 flat angles C4'-P-C4' energy: -30.725 flat angles P-C4'-P energy: -23.756 tors. eta vs tors. theta energy: -50.590 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -525.602224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.602224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.213007 (E_RNA) where: Base-Base interactions energy: -385.571 where: short stacking energy: -143.389 Base-Backbone interact. energy: -0.001 local terms energy: -140.640195 where: bonds (distance) C4'-P energy: -20.924 bonds (distance) P-C4' energy: -21.158 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -19.489 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -469.571662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.571662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.093223 (E_RNA) where: Base-Base interactions energy: -339.757 where: short stacking energy: -115.529 Base-Backbone interact. energy: -1.195 local terms energy: -129.141751 where: bonds (distance) C4'-P energy: -23.386 bonds (distance) P-C4' energy: -23.376 flat angles C4'-P-C4' energy: -25.413 flat angles P-C4'-P energy: -19.666 tors. eta vs tors. theta energy: -37.301 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: 9, replica: 7 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -476.796369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.796369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.399696 (E_RNA) where: Base-Base interactions energy: -355.177 where: short stacking energy: -133.017 Base-Backbone interact. energy: 0.880 local terms energy: -123.103106 where: bonds (distance) C4'-P energy: -17.787 bonds (distance) P-C4' energy: -24.756 flat angles C4'-P-C4' energy: -29.154 flat angles P-C4'-P energy: -16.777 tors. eta vs tors. theta energy: -34.629 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -323.751249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.751249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.123368 (E_RNA) where: Base-Base interactions energy: -233.135 where: short stacking energy: -76.666 Base-Backbone interact. energy: -1.060 local terms energy: -98.614603 where: bonds (distance) C4'-P energy: -19.418 bonds (distance) P-C4' energy: -28.271 flat angles C4'-P-C4' energy: -20.706 flat angles P-C4'-P energy: -7.974 tors. eta vs tors. theta energy: -22.246 Dist. restrs. and SS energy: 8.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -569.646284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.646284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.919570 (E_RNA) where: Base-Base interactions energy: -406.880 where: short stacking energy: -162.575 Base-Backbone interact. energy: -0.001 local terms energy: -163.039127 where: bonds (distance) C4'-P energy: -20.197 bonds (distance) P-C4' energy: -32.138 flat angles C4'-P-C4' energy: -34.319 flat angles P-C4'-P energy: -25.103 tors. eta vs tors. theta energy: -51.282 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -563.057896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.057896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.157604 (E_RNA) where: Base-Base interactions energy: -406.121 where: short stacking energy: -156.376 Base-Backbone interact. energy: -0.010 local terms energy: -157.027007 where: bonds (distance) C4'-P energy: -23.232 bonds (distance) P-C4' energy: -24.759 flat angles C4'-P-C4' energy: -33.351 flat angles P-C4'-P energy: -26.530 tors. eta vs tors. theta energy: -49.155 Dist. restrs. and SS energy: 0.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -558.738090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.738090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.812679 (E_RNA) where: Base-Base interactions energy: -399.766 where: short stacking energy: -153.245 Base-Backbone interact. energy: -0.003 local terms energy: -159.044326 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -25.604 flat angles C4'-P-C4' energy: -29.075 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -49.288 Dist. restrs. and SS energy: 0.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -554.834331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.834331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.476187 (E_RNA) where: Base-Base interactions energy: -389.705 where: short stacking energy: -145.780 Base-Backbone interact. energy: -0.003 local terms energy: -165.768091 where: bonds (distance) C4'-P energy: -25.229 bonds (distance) P-C4' energy: -31.858 flat angles C4'-P-C4' energy: -34.295 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -52.077 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -549.720596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.720596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.900061 (E_RNA) where: Base-Base interactions energy: -399.593 where: short stacking energy: -151.460 Base-Backbone interact. energy: -0.001 local terms energy: -150.306497 where: bonds (distance) C4'-P energy: -22.182 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -30.268 flat angles P-C4'-P energy: -21.703 tors. eta vs tors. theta energy: -50.747 Dist. restrs. and SS energy: 0.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -540.157918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.157918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.156749 (E_RNA) where: Base-Base interactions energy: -387.320 where: short stacking energy: -149.704 Base-Backbone interact. energy: -0.001 local terms energy: -153.835893 where: bonds (distance) C4'-P energy: -22.046 bonds (distance) P-C4' energy: -27.458 flat angles C4'-P-C4' energy: -33.875 flat angles P-C4'-P energy: -21.642 tors. eta vs tors. theta energy: -48.814 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -531.916658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.916658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.567922 (E_RNA) where: Base-Base interactions energy: -375.962 where: short stacking energy: -143.042 Base-Backbone interact. energy: -0.077 local terms energy: -156.529075 where: bonds (distance) C4'-P energy: -24.301 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -28.846 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -48.640 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -457.636013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.636013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.005484 (E_RNA) where: Base-Base interactions energy: -339.623 where: short stacking energy: -126.232 Base-Backbone interact. energy: -0.127 local terms energy: -119.255490 where: bonds (distance) C4'-P energy: -25.155 bonds (distance) P-C4' energy: -19.989 flat angles C4'-P-C4' energy: -21.203 flat angles P-C4'-P energy: -16.848 tors. eta vs tors. theta energy: -36.060 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: 400 Temperature: 1.300000 Total energy: -465.276956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.276956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.795683 (E_RNA) where: Base-Base interactions energy: -343.333 where: short stacking energy: -134.493 Base-Backbone interact. energy: 2.250 local terms energy: -125.712822 where: bonds (distance) C4'-P energy: -23.833 bonds (distance) P-C4' energy: -16.488 flat angles C4'-P-C4' energy: -31.093 flat angles P-C4'-P energy: -13.303 tors. eta vs tors. theta energy: -40.997 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -329.250782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.250782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.351020 (E_RNA) where: Base-Base interactions energy: -239.783 where: short stacking energy: -86.618 Base-Backbone interact. energy: -0.352 local terms energy: -100.215965 where: bonds (distance) C4'-P energy: -14.992 bonds (distance) P-C4' energy: -23.518 flat angles C4'-P-C4' energy: -22.175 flat angles P-C4'-P energy: -15.656 tors. eta vs tors. theta energy: -23.876 Dist. restrs. and SS energy: 11.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -575.740428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.740428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.167417 (E_RNA) where: Base-Base interactions energy: -405.090 where: short stacking energy: -157.980 Base-Backbone interact. energy: -0.001 local terms energy: -171.076332 where: bonds (distance) C4'-P energy: -31.305 bonds (distance) P-C4' energy: -31.055 flat angles C4'-P-C4' energy: -31.895 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -52.692 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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -560.666834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.666834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.736861 (E_RNA) where: Base-Base interactions energy: -412.719 where: short stacking energy: -159.019 Base-Backbone interact. energy: -0.001 local terms energy: -148.016970 where: bonds (distance) C4'-P energy: -21.716 bonds (distance) P-C4' energy: -19.142 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -51.148 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -560.731221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.731221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.894150 (E_RNA) where: Base-Base interactions energy: -409.825 where: short stacking energy: -156.990 Base-Backbone interact. energy: -0.001 local terms energy: -152.016550 where: bonds (distance) C4'-P energy: -22.605 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -30.527 flat angles P-C4'-P energy: -21.928 tors. eta vs tors. theta energy: -50.390 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -550.651931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.651931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.209943 (E_RNA) where: Base-Base interactions energy: -391.897 where: short stacking energy: -152.637 Base-Backbone interact. energy: -0.001 local terms energy: -159.312539 where: bonds (distance) C4'-P energy: -27.965 bonds (distance) P-C4' energy: -30.044 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -17.548 tors. eta vs tors. theta energy: -51.938 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: 5, replica: 6 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -549.309190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.309190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.812159 (E_RNA) where: Base-Base interactions energy: -391.712 where: short stacking energy: -147.676 Base-Backbone interact. energy: -0.001 local terms energy: -158.099085 where: bonds (distance) C4'-P energy: -21.734 bonds (distance) P-C4' energy: -27.236 flat angles C4'-P-C4' energy: -33.373 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -50.222 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -535.115845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.115845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.647225 (E_RNA) where: Base-Base interactions energy: -385.337 where: short stacking energy: -152.401 Base-Backbone interact. energy: -0.160 local terms energy: -150.150480 where: bonds (distance) C4'-P energy: -24.966 bonds (distance) P-C4' energy: -29.001 flat angles C4'-P-C4' energy: -27.930 flat angles P-C4'-P energy: -20.716 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -545.761736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.761736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.049191 (E_RNA) where: Base-Base interactions energy: -394.768 where: short stacking energy: -150.688 Base-Backbone interact. energy: -0.198 local terms energy: -151.083003 where: bonds (distance) C4'-P energy: -23.525 bonds (distance) P-C4' energy: -28.229 flat angles C4'-P-C4' energy: -32.599 flat angles P-C4'-P energy: -18.894 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -514.490878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.490878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701026 (E_RNA) where: Base-Base interactions energy: -372.188 where: short stacking energy: -137.658 Base-Backbone interact. energy: -0.016 local terms energy: -142.539250 where: bonds (distance) C4'-P energy: -24.043 bonds (distance) P-C4' energy: -21.682 flat angles C4'-P-C4' energy: -27.594 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -47.850 Dist. restrs. and SS energy: 0.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.041 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -462.874804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.874804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.929967 (E_RNA) where: Base-Base interactions energy: -351.727 where: short stacking energy: -128.049 Base-Backbone interact. energy: 0.453 local terms energy: -116.656231 where: bonds (distance) C4'-P energy: -22.030 bonds (distance) P-C4' energy: -17.630 flat angles C4'-P-C4' energy: -20.748 flat angles P-C4'-P energy: -19.339 tors. eta vs tors. theta energy: -36.910 Dist. restrs. and SS energy: 5.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -295.631473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.631473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.567321 (E_RNA) where: Base-Base interactions energy: -206.918 where: short stacking energy: -73.475 Base-Backbone interact. energy: -0.643 local terms energy: -100.934951 where: bonds (distance) C4'-P energy: -24.439 bonds (distance) P-C4' energy: -23.699 flat angles C4'-P-C4' energy: -19.837 flat angles P-C4'-P energy: -15.030 tors. eta vs tors. theta energy: -17.930 Dist. restrs. and SS energy: 11.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.928 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -575.354230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.354230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.903769 (E_RNA) where: Base-Base interactions energy: -407.475 where: short stacking energy: -156.055 Base-Backbone interact. energy: -0.001 local terms energy: -168.426944 where: bonds (distance) C4'-P energy: -30.292 bonds (distance) P-C4' energy: -27.198 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -26.225 tors. eta vs tors. theta energy: -53.017 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -567.572082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.572082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.114580 (E_RNA) where: Base-Base interactions energy: -398.558 where: short stacking energy: -157.362 Base-Backbone interact. energy: -0.002 local terms energy: -169.553940 where: bonds (distance) C4'-P energy: -33.876 bonds (distance) P-C4' energy: -23.482 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -24.771 tors. eta vs tors. theta energy: -51.403 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: 3, replica: 1 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -566.991376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.991376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.196576 (E_RNA) where: Base-Base interactions energy: -406.483 where: short stacking energy: -154.612 Base-Backbone interact. energy: -0.003 local terms energy: -161.269437 where: bonds (distance) C4'-P energy: -29.222 bonds (distance) P-C4' energy: -24.600 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -51.212 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.559 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -545.895649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.895649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.457960 (E_RNA) where: Base-Base interactions energy: -390.180 where: short stacking energy: -151.307 Base-Backbone interact. energy: -0.007 local terms energy: -156.271723 where: bonds (distance) C4'-P energy: -30.406 bonds (distance) P-C4' energy: -30.106 flat angles C4'-P-C4' energy: -29.851 flat angles P-C4'-P energy: -17.538 tors. eta vs tors. theta energy: -48.371 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: 5, replica: 6 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -541.592632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.592632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.062085 (E_RNA) where: Base-Base interactions energy: -392.104 where: short stacking energy: -153.415 Base-Backbone interact. energy: 0.095 local terms energy: -150.053230 where: bonds (distance) C4'-P energy: -18.104 bonds (distance) P-C4' energy: -24.933 flat angles C4'-P-C4' energy: -32.412 flat angles P-C4'-P energy: -24.035 tors. eta vs tors. theta energy: -50.569 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: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -541.353635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.353635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.829347 (E_RNA) where: Base-Base interactions energy: -380.112 where: short stacking energy: -142.960 Base-Backbone interact. energy: -0.122 local terms energy: -161.595257 where: bonds (distance) C4'-P energy: -27.525 bonds (distance) P-C4' energy: -30.488 flat angles C4'-P-C4' energy: -31.156 flat angles P-C4'-P energy: -23.847 tors. eta vs tors. theta energy: -48.579 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -531.679371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.679371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.980038 (E_RNA) where: Base-Base interactions energy: -381.873 where: short stacking energy: -144.705 Base-Backbone interact. energy: 0.985 local terms energy: -151.092667 where: bonds (distance) C4'-P energy: -24.662 bonds (distance) P-C4' energy: -22.939 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -48.845 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -520.600946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.600946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.111452 (E_RNA) where: Base-Base interactions energy: -391.669 where: short stacking energy: -149.082 Base-Backbone interact. energy: -0.001 local terms energy: -129.691552 where: bonds (distance) C4'-P energy: -16.608 bonds (distance) P-C4' energy: -19.098 flat angles C4'-P-C4' energy: -29.436 flat angles P-C4'-P energy: -16.974 tors. eta vs tors. theta energy: -47.576 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.250 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -465.697887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.697887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.871568 (E_RNA) where: Base-Base interactions energy: -348.051 where: short stacking energy: -131.969 Base-Backbone interact. energy: 0.622 local terms energy: -123.442745 where: bonds (distance) C4'-P energy: -26.496 bonds (distance) P-C4' energy: -22.221 flat angles C4'-P-C4' energy: -21.862 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -32.804 Dist. restrs. and SS energy: 5.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -304.159294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.159294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.894884 (E_RNA) where: Base-Base interactions energy: -208.073 where: short stacking energy: -57.569 Base-Backbone interact. energy: -0.013 local terms energy: -104.809110 where: bonds (distance) C4'-P energy: -26.012 bonds (distance) P-C4' energy: -21.627 flat angles C4'-P-C4' energy: -31.501 flat angles P-C4'-P energy: -8.896 tors. eta vs tors. theta energy: -16.773 Dist. restrs. and SS energy: 8.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -576.729922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.729922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.857814 (E_RNA) where: Base-Base interactions energy: -407.126 where: short stacking energy: -155.550 Base-Backbone interact. energy: -0.002 local terms energy: -169.729351 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -32.301 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -52.438 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -565.258575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.258575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.970490 (E_RNA) where: Base-Base interactions energy: -403.479 where: short stacking energy: -153.728 Base-Backbone interact. energy: -0.009 local terms energy: -162.482818 where: bonds (distance) C4'-P energy: -28.155 bonds (distance) P-C4' energy: -28.376 flat angles C4'-P-C4' energy: -32.240 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -48.864 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -567.875579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.875579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.117893 (E_RNA) where: Base-Base interactions energy: -414.277 where: short stacking energy: -158.234 Base-Backbone interact. energy: -0.003 local terms energy: -153.837146 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -27.558 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -50.204 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -551.085519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.085519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.151655 (E_RNA) where: Base-Base interactions energy: -399.918 where: short stacking energy: -156.821 Base-Backbone interact. energy: -0.169 local terms energy: -152.065577 where: bonds (distance) C4'-P energy: -20.270 bonds (distance) P-C4' energy: -27.715 flat angles C4'-P-C4' energy: -29.588 flat angles P-C4'-P energy: -23.264 tors. eta vs tors. theta energy: -51.228 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -546.703836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.703836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.350861 (E_RNA) where: Base-Base interactions energy: -390.402 where: short stacking energy: -152.136 Base-Backbone interact. energy: -0.000 local terms energy: -156.948784 where: bonds (distance) C4'-P energy: -23.332 bonds (distance) P-C4' energy: -26.771 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -24.933 tors. eta vs tors. theta energy: -51.344 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: 403 Temperature: 1.150000 Total energy: -545.420229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.420229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.548748 (E_RNA) where: Base-Base interactions energy: -400.034 where: short stacking energy: -157.970 Base-Backbone interact. energy: -0.001 local terms energy: -145.513518 where: bonds (distance) C4'-P energy: -15.413 bonds (distance) P-C4' energy: -25.283 flat angles C4'-P-C4' energy: -31.341 flat angles P-C4'-P energy: -23.701 tors. eta vs tors. theta energy: -49.776 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -525.521307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.521307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.888289 (E_RNA) where: Base-Base interactions energy: -379.528 where: short stacking energy: -146.425 Base-Backbone interact. energy: -0.006 local terms energy: -146.353738 where: bonds (distance) C4'-P energy: -22.598 bonds (distance) P-C4' energy: -23.399 flat angles C4'-P-C4' energy: -30.250 flat angles P-C4'-P energy: -22.233 tors. eta vs tors. theta energy: -47.874 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -524.053970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.053970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.561140 (E_RNA) where: Base-Base interactions energy: -380.431 where: short stacking energy: -145.452 Base-Backbone interact. energy: -0.005 local terms energy: -144.125948 where: bonds (distance) C4'-P energy: -22.203 bonds (distance) P-C4' energy: -25.446 flat angles C4'-P-C4' energy: -28.166 flat angles P-C4'-P energy: -21.179 tors. eta vs tors. theta energy: -47.132 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -471.005136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.005136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.394442 (E_RNA) where: Base-Base interactions energy: -355.018 where: short stacking energy: -126.380 Base-Backbone interact. energy: -1.224 local terms energy: -115.152688 where: bonds (distance) C4'-P energy: -16.837 bonds (distance) P-C4' energy: -18.635 flat angles C4'-P-C4' energy: -21.421 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -37.697 Dist. restrs. and SS energy: 0.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -252.683148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.683148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.480537 (E_RNA) where: Base-Base interactions energy: -165.903 where: short stacking energy: -49.267 Base-Backbone interact. energy: -0.279 local terms energy: -107.270738 where: bonds (distance) C4'-P energy: -23.820 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -30.681 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -11.578 Dist. restrs. and SS energy: 19.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.971 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -565.667208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.667208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.852592 (E_RNA) where: Base-Base interactions energy: -404.311 where: short stacking energy: -155.916 Base-Backbone interact. energy: -0.375 local terms energy: -161.166407 where: bonds (distance) C4'-P energy: -23.150 bonds (distance) P-C4' energy: -30.449 flat angles C4'-P-C4' energy: -32.262 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -49.428 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: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -563.824504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.824504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.224160 (E_RNA) where: Base-Base interactions energy: -398.621 where: short stacking energy: -155.252 Base-Backbone interact. energy: -0.166 local terms energy: -165.437815 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -31.052 flat angles C4'-P-C4' energy: -31.945 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -555.961420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.961420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.483694 (E_RNA) where: Base-Base interactions energy: -393.484 where: short stacking energy: -148.400 Base-Backbone interact. energy: -0.010 local terms energy: -162.989940 where: bonds (distance) C4'-P energy: -24.008 bonds (distance) P-C4' energy: -31.647 flat angles C4'-P-C4' energy: -33.660 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -48.944 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -556.106954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.106954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.538616 (E_RNA) where: Base-Base interactions energy: -399.984 where: short stacking energy: -151.942 Base-Backbone interact. energy: -0.001 local terms energy: -156.553437 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -26.574 flat angles C4'-P-C4' energy: -34.844 flat angles P-C4'-P energy: -23.593 tors. eta vs tors. theta energy: -48.650 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -543.592387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.592387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.684283 (E_RNA) where: Base-Base interactions energy: -385.068 where: short stacking energy: -149.723 Base-Backbone interact. energy: -0.044 local terms energy: -158.571746 where: bonds (distance) C4'-P energy: -23.500 bonds (distance) P-C4' energy: -31.499 flat angles C4'-P-C4' energy: -32.098 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -50.535 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -548.387379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.387379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.823995 (E_RNA) where: Base-Base interactions energy: -392.511 where: short stacking energy: -155.167 Base-Backbone interact. energy: -0.001 local terms energy: -156.995399 where: bonds (distance) C4'-P energy: -25.798 bonds (distance) P-C4' energy: -29.465 flat angles C4'-P-C4' energy: -30.429 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -47.853 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.683 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -518.840750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.840750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.388248 (E_RNA) where: Base-Base interactions energy: -378.344 where: short stacking energy: -142.714 Base-Backbone interact. energy: -0.012 local terms energy: -141.032575 where: bonds (distance) C4'-P energy: -18.580 bonds (distance) P-C4' energy: -27.130 flat angles C4'-P-C4' energy: -29.158 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: -47.431 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: 8, replica: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -520.602716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.602716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.920666 (E_RNA) where: Base-Base interactions energy: -368.845 where: short stacking energy: -142.108 Base-Backbone interact. energy: -0.014 local terms energy: -152.061202 where: bonds (distance) C4'-P energy: -26.906 bonds (distance) P-C4' energy: -25.594 flat angles C4'-P-C4' energy: -28.310 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -462.744657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.744657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.266749 (E_RNA) where: Base-Base interactions energy: -340.913 where: short stacking energy: -122.532 Base-Backbone interact. energy: -0.481 local terms energy: -124.872972 where: bonds (distance) C4'-P energy: -17.569 bonds (distance) P-C4' energy: -20.608 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -18.413 tors. eta vs tors. theta energy: -39.400 Dist. restrs. and SS energy: 3.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -284.839022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.839022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.617405 (E_RNA) where: Base-Base interactions energy: -189.447 where: short stacking energy: -77.503 Base-Backbone interact. energy: -0.443 local terms energy: -115.727023 where: bonds (distance) C4'-P energy: -29.424 bonds (distance) P-C4' energy: -28.404 flat angles C4'-P-C4' energy: -20.634 flat angles P-C4'-P energy: -16.744 tors. eta vs tors. theta energy: -20.521 Dist. restrs. and SS energy: 20.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -569.153323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.153323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.368837 (E_RNA) where: Base-Base interactions energy: -402.315 where: short stacking energy: -149.274 Base-Backbone interact. energy: -0.007 local terms energy: -167.046513 where: bonds (distance) C4'-P energy: -28.408 bonds (distance) P-C4' energy: -29.205 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -25.647 tors. eta vs tors. theta energy: -50.711 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: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -564.668359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.668359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.949343 (E_RNA) where: Base-Base interactions energy: -407.153 where: short stacking energy: -159.597 Base-Backbone interact. energy: -0.003 local terms energy: -158.842018 where: bonds (distance) C4'-P energy: -24.083 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -31.740 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -50.445 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.049 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -556.155261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.155261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.572898 (E_RNA) where: Base-Base interactions energy: -403.425 where: short stacking energy: -154.373 Base-Backbone interact. energy: -0.005 local terms energy: -153.143142 where: bonds (distance) C4'-P energy: -26.888 bonds (distance) P-C4' energy: -22.508 flat angles C4'-P-C4' energy: -29.701 flat angles P-C4'-P energy: -25.491 tors. eta vs tors. theta energy: -48.556 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -549.948412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.948412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.283001 (E_RNA) where: Base-Base interactions energy: -396.130 where: short stacking energy: -155.392 Base-Backbone interact. energy: -0.576 local terms energy: -153.577705 where: bonds (distance) C4'-P energy: -19.173 bonds (distance) P-C4' energy: -26.558 flat angles C4'-P-C4' energy: -32.744 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -540.439849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.439849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.221114 (E_RNA) where: Base-Base interactions energy: -398.005 where: short stacking energy: -152.921 Base-Backbone interact. energy: -0.066 local terms energy: -143.150526 where: bonds (distance) C4'-P energy: -18.265 bonds (distance) P-C4' energy: -22.981 flat angles C4'-P-C4' energy: -30.314 flat angles P-C4'-P energy: -23.372 tors. eta vs tors. theta energy: -48.218 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -538.913740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.913740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.052441 (E_RNA) where: Base-Base interactions energy: -391.141 where: short stacking energy: -152.646 Base-Backbone interact. energy: -0.001 local terms energy: -147.910465 where: bonds (distance) C4'-P energy: -21.868 bonds (distance) P-C4' energy: -30.341 flat angles C4'-P-C4' energy: -26.493 flat angles P-C4'-P energy: -23.238 tors. eta vs tors. theta energy: -45.971 Dist. restrs. and SS energy: 0.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -540.648385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.648385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.835841 (E_RNA) where: Base-Base interactions energy: -388.772 where: short stacking energy: -148.220 Base-Backbone interact. energy: -0.006 local terms energy: -152.678573 where: bonds (distance) C4'-P energy: -19.889 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -20.185 tors. eta vs tors. theta energy: -49.998 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.622 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -421.805936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.805936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.507882 (E_RNA) where: Base-Base interactions energy: -319.306 where: short stacking energy: -113.627 Base-Backbone interact. energy: -0.328 local terms energy: -107.873503 where: bonds (distance) C4'-P energy: -20.972 bonds (distance) P-C4' energy: -18.493 flat angles C4'-P-C4' energy: -22.074 flat angles P-C4'-P energy: -16.029 tors. eta vs tors. theta energy: -30.306 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -503.714952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.714952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.498788 (E_RNA) where: Base-Base interactions energy: -373.444 where: short stacking energy: -142.843 Base-Backbone interact. energy: -0.002 local terms energy: -131.053090 where: bonds (distance) C4'-P energy: -18.948 bonds (distance) P-C4' energy: -25.883 flat angles C4'-P-C4' energy: -27.011 flat angles P-C4'-P energy: -11.234 tors. eta vs tors. theta energy: -47.978 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: 10, replica: 2 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -273.539100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.539100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.887896 (E_RNA) where: Base-Base interactions energy: -195.453 where: short stacking energy: -69.728 Base-Backbone interact. energy: -0.110 local terms energy: -87.690724 where: bonds (distance) C4'-P energy: -16.920 bonds (distance) P-C4' energy: -22.540 flat angles C4'-P-C4' energy: -24.339 flat angles P-C4'-P energy: -2.775 tors. eta vs tors. theta energy: -21.118 Dist. restrs. and SS energy: 9.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.366 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -568.395104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.395104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.608022 (E_RNA) where: Base-Base interactions energy: -401.357 where: short stacking energy: -157.899 Base-Backbone interact. energy: -0.291 local terms energy: -166.960037 where: bonds (distance) C4'-P energy: -27.746 bonds (distance) P-C4' energy: -31.790 flat angles C4'-P-C4' energy: -33.829 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -561.965004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.965004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.301561 (E_RNA) where: Base-Base interactions energy: -398.432 where: short stacking energy: -149.931 Base-Backbone interact. energy: -0.000 local terms energy: -163.869314 where: bonds (distance) C4'-P energy: -26.197 bonds (distance) P-C4' energy: -30.766 flat angles C4'-P-C4' energy: -35.564 flat angles P-C4'-P energy: -23.610 tors. eta vs tors. theta energy: -47.732 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: 5 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -550.783384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.783384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.053918 (E_RNA) where: Base-Base interactions energy: -396.511 where: short stacking energy: -146.768 Base-Backbone interact. energy: -0.019 local terms energy: -154.546697 where: bonds (distance) C4'-P energy: -24.494 bonds (distance) P-C4' energy: -28.265 flat angles C4'-P-C4' energy: -28.474 flat angles P-C4'-P energy: -22.200 tors. eta vs tors. theta energy: -51.114 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.023 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -546.745719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.745719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.149663 (E_RNA) where: Base-Base interactions energy: -393.708 where: short stacking energy: -151.790 Base-Backbone interact. energy: -0.006 local terms energy: -153.435426 where: bonds (distance) C4'-P energy: -20.783 bonds (distance) P-C4' energy: -28.417 flat angles C4'-P-C4' energy: -30.636 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -50.596 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: 3 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -551.173439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.173439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.903679 (E_RNA) where: Base-Base interactions energy: -394.119 where: short stacking energy: -155.862 Base-Backbone interact. energy: -0.280 local terms energy: -158.460678 where: bonds (distance) C4'-P energy: -31.075 bonds (distance) P-C4' energy: -24.548 flat angles C4'-P-C4' energy: -30.430 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -49.016 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.956 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -540.105246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.105246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.997924 (E_RNA) where: Base-Base interactions energy: -393.676 where: short stacking energy: -153.474 Base-Backbone interact. energy: -0.282 local terms energy: -147.255267 where: bonds (distance) C4'-P energy: -16.995 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -31.374 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -49.598 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.215 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -529.260778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.260778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.130392 (E_RNA) where: Base-Base interactions energy: -386.782 where: short stacking energy: -147.288 Base-Backbone interact. energy: -0.002 local terms energy: -143.346242 where: bonds (distance) C4'-P energy: -25.662 bonds (distance) P-C4' energy: -17.996 flat angles C4'-P-C4' energy: -29.798 flat angles P-C4'-P energy: -18.824 tors. eta vs tors. theta energy: -51.066 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: 8, replica: 10 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -443.376174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.376174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.265990 (E_RNA) where: Base-Base interactions energy: -332.964 where: short stacking energy: -108.650 Base-Backbone interact. energy: -0.930 local terms energy: -112.371890 where: bonds (distance) C4'-P energy: -19.461 bonds (distance) P-C4' energy: -17.806 flat angles C4'-P-C4' energy: -22.274 flat angles P-C4'-P energy: -17.530 tors. eta vs tors. theta energy: -35.300 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -505.246142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.246142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.703729 (E_RNA) where: Base-Base interactions energy: -368.690 where: short stacking energy: -138.248 Base-Backbone interact. energy: -0.002 local terms energy: -137.502305 where: bonds (distance) C4'-P energy: -18.546 bonds (distance) P-C4' energy: -25.702 flat angles C4'-P-C4' energy: -24.015 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -47.381 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.491 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -277.581768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.581768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.107240 (E_RNA) where: Base-Base interactions energy: -197.980 where: short stacking energy: -77.939 Base-Backbone interact. energy: -0.376 local terms energy: -102.092339 where: bonds (distance) C4'-P energy: -22.258 bonds (distance) P-C4' energy: -24.832 flat angles C4'-P-C4' energy: -24.889 flat angles P-C4'-P energy: -10.821 tors. eta vs tors. theta energy: -19.293 Dist. restrs. and SS energy: 21.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.341 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -575.672727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.672727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.810867 (E_RNA) where: Base-Base interactions energy: -404.437 where: short stacking energy: -152.856 Base-Backbone interact. energy: -0.001 local terms energy: -171.372444 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -29.148 flat angles C4'-P-C4' energy: -33.115 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -51.130 Dist. restrs. and SS energy: 0.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -558.284077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.284077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.591556 (E_RNA) where: Base-Base interactions energy: -393.916 where: short stacking energy: -153.494 Base-Backbone interact. energy: -0.001 local terms energy: -164.675290 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -29.269 flat angles C4'-P-C4' energy: -32.566 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: -50.983 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -554.946038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.946038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.188588 (E_RNA) where: Base-Base interactions energy: -392.999 where: short stacking energy: -157.325 Base-Backbone interact. energy: -0.002 local terms energy: -162.187772 where: bonds (distance) C4'-P energy: -27.270 bonds (distance) P-C4' energy: -29.074 flat angles C4'-P-C4' energy: -34.416 flat angles P-C4'-P energy: -20.842 tors. eta vs tors. theta energy: -50.586 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: 3 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -553.121166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.121166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.513574 (E_RNA) where: Base-Base interactions energy: -395.385 where: short stacking energy: -155.659 Base-Backbone interact. energy: -0.001 local terms energy: -158.526213 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -32.206 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -22.151 tors. eta vs tors. theta energy: -49.709 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.399 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -540.017476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.017476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.516917 (E_RNA) where: Base-Base interactions energy: -381.858 where: short stacking energy: -145.851 Base-Backbone interact. energy: -0.006 local terms energy: -158.653355 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -26.150 flat angles C4'-P-C4' energy: -29.664 flat angles P-C4'-P energy: -22.551 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -525.487158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.487158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.693790 (E_RNA) where: Base-Base interactions energy: -377.173 where: short stacking energy: -144.001 Base-Backbone interact. energy: -0.010 local terms energy: -149.275125 where: bonds (distance) C4'-P energy: -27.759 bonds (distance) P-C4' energy: -27.187 flat angles C4'-P-C4' energy: -24.004 flat angles P-C4'-P energy: -23.030 tors. eta vs tors. theta energy: -47.296 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.765 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -530.825900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.825900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.088308 (E_RNA) where: Base-Base interactions energy: -386.653 where: short stacking energy: -146.235 Base-Backbone interact. energy: -0.002 local terms energy: -144.432771 where: bonds (distance) C4'-P energy: -19.586 bonds (distance) P-C4' energy: -26.370 flat angles C4'-P-C4' energy: -33.077 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -46.779 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -529.599860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.599860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.056496 (E_RNA) where: Base-Base interactions energy: -387.069 where: short stacking energy: -149.810 Base-Backbone interact. energy: -0.002 local terms energy: -144.677671 where: bonds (distance) C4'-P energy: -18.626 bonds (distance) P-C4' energy: -21.885 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -27.624 tors. eta vs tors. theta energy: -46.299 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.692 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -424.828418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.828418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.969841 (E_RNA) where: Base-Base interactions energy: -300.524 where: short stacking energy: -94.883 Base-Backbone interact. energy: -0.532 local terms energy: -126.914431 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -25.407 flat angles C4'-P-C4' energy: -22.744 flat angles P-C4'-P energy: -18.884 tors. eta vs tors. theta energy: -35.710 Dist. restrs. and SS energy: 3.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -320.207465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.207465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.045354 (E_RNA) where: Base-Base interactions energy: -226.019 where: short stacking energy: -73.822 Base-Backbone interact. energy: -1.404 local terms energy: -103.622312 where: bonds (distance) C4'-P energy: -23.096 bonds (distance) P-C4' energy: -23.837 flat angles C4'-P-C4' energy: -17.457 flat angles P-C4'-P energy: -18.153 tors. eta vs tors. theta energy: -21.080 Dist. restrs. and SS energy: 10.838 (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: 9 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -571.240609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.240609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.791185 (E_RNA) where: Base-Base interactions energy: -402.865 where: short stacking energy: -153.700 Base-Backbone interact. energy: -0.002 local terms energy: -168.923723 where: bonds (distance) C4'-P energy: -27.064 bonds (distance) P-C4' energy: -29.581 flat angles C4'-P-C4' energy: -35.072 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -52.825 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: 2, replica: 5 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -552.794911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.794911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.906907 (E_RNA) where: Base-Base interactions energy: -401.663 where: short stacking energy: -159.058 Base-Backbone interact. energy: -0.013 local terms energy: -151.231261 where: bonds (distance) C4'-P energy: -25.988 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -27.542 flat angles P-C4'-P energy: -21.813 tors. eta vs tors. theta energy: -48.595 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: 408 Temperature: 1.000000 Total energy: -556.166329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.166329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.565200 (E_RNA) where: Base-Base interactions energy: -402.138 where: short stacking energy: -158.604 Base-Backbone interact. energy: -0.007 local terms energy: -154.420847 where: bonds (distance) C4'-P energy: -27.226 bonds (distance) P-C4' energy: -25.574 flat angles C4'-P-C4' energy: -30.931 flat angles P-C4'-P energy: -22.304 tors. eta vs tors. theta energy: -48.386 Dist. restrs. and SS energy: 0.399 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -558.738439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.738439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.301057 (E_RNA) where: Base-Base interactions energy: -401.470 where: short stacking energy: -153.218 Base-Backbone interact. energy: -0.001 local terms energy: -157.830056 where: bonds (distance) C4'-P energy: -23.758 bonds (distance) P-C4' energy: -29.230 flat angles C4'-P-C4' energy: -28.103 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -51.912 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: 5, replica: 8 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -531.060976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.060976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.350092 (E_RNA) where: Base-Base interactions energy: -386.443 where: short stacking energy: -147.412 Base-Backbone interact. energy: -0.003 local terms energy: -144.903814 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -21.761 flat angles C4'-P-C4' energy: -28.581 flat angles P-C4'-P energy: -22.537 tors. eta vs tors. theta energy: -47.459 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: 6, replica: 6 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -523.463919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.463919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.114490 (E_RNA) where: Base-Base interactions energy: -386.772 where: short stacking energy: -148.312 Base-Backbone interact. energy: -0.003 local terms energy: -137.339684 where: bonds (distance) C4'-P energy: -23.935 bonds (distance) P-C4' energy: -20.741 flat angles C4'-P-C4' energy: -26.972 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: -46.521 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -519.981389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.981389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.727904 (E_RNA) where: Base-Base interactions energy: -375.270 where: short stacking energy: -140.076 Base-Backbone interact. energy: -0.007 local terms energy: -145.451329 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -25.136 flat angles C4'-P-C4' energy: -26.301 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -520.234212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.234212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.848129 (E_RNA) where: Base-Base interactions energy: -375.013 where: short stacking energy: -143.919 Base-Backbone interact. energy: -0.005 local terms energy: -145.830601 where: bonds (distance) C4'-P energy: -26.037 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -26.857 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -46.211 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -430.881346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.881346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.576753 (E_RNA) where: Base-Base interactions energy: -322.451 where: short stacking energy: -113.344 Base-Backbone interact. energy: -0.663 local terms energy: -108.463182 where: bonds (distance) C4'-P energy: -21.322 bonds (distance) P-C4' energy: -23.338 flat angles C4'-P-C4' energy: -24.680 flat angles P-C4'-P energy: -4.237 tors. eta vs tors. theta energy: -34.885 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: 10, replica: 2 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -348.619402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.619402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.115977 (E_RNA) where: Base-Base interactions energy: -271.705 where: short stacking energy: -97.328 Base-Backbone interact. energy: 0.307 local terms energy: -89.709499 where: bonds (distance) C4'-P energy: -21.720 bonds (distance) P-C4' energy: -20.845 flat angles C4'-P-C4' energy: -16.153 flat angles P-C4'-P energy: -6.362 tors. eta vs tors. theta energy: -24.629 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.991 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -571.487089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.487089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.911811 (E_RNA) where: Base-Base interactions energy: -407.794 where: short stacking energy: -158.963 Base-Backbone interact. energy: -0.001 local terms energy: -164.116347 where: bonds (distance) C4'-P energy: -26.303 bonds (distance) P-C4' energy: -31.551 flat angles C4'-P-C4' energy: -31.870 flat angles P-C4'-P energy: -24.184 tors. eta vs tors. theta energy: -50.207 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -560.936739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.936739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.639468 (E_RNA) where: Base-Base interactions energy: -402.219 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.012 local terms energy: -159.408225 where: bonds (distance) C4'-P energy: -24.991 bonds (distance) P-C4' energy: -28.807 flat angles C4'-P-C4' energy: -34.390 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -548.377985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.377985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.619200 (E_RNA) where: Base-Base interactions energy: -394.604 where: short stacking energy: -152.707 Base-Backbone interact. energy: -0.003 local terms energy: -154.012019 where: bonds (distance) C4'-P energy: -26.995 bonds (distance) P-C4' energy: -23.076 flat angles C4'-P-C4' energy: -31.547 flat angles P-C4'-P energy: -21.649 tors. eta vs tors. theta energy: -50.746 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: 409 Temperature: 1.050000 Total energy: -549.356119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.356119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.283661 (E_RNA) where: Base-Base interactions energy: -393.909 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.109 local terms energy: -156.266157 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -24.444 flat angles C4'-P-C4' energy: -32.933 flat angles P-C4'-P energy: -21.815 tors. eta vs tors. theta energy: -51.493 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: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -541.768194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.768194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.894838 (E_RNA) where: Base-Base interactions energy: -399.189 where: short stacking energy: -157.394 Base-Backbone interact. energy: -0.003 local terms energy: -142.702728 where: bonds (distance) C4'-P energy: -20.961 bonds (distance) P-C4' energy: -24.898 flat angles C4'-P-C4' energy: -24.752 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -49.237 Dist. restrs. and SS energy: 0.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -530.557831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.557831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.049302 (E_RNA) where: Base-Base interactions energy: -382.366 where: short stacking energy: -143.390 Base-Backbone interact. energy: -0.017 local terms energy: -149.659066 where: bonds (distance) C4'-P energy: -22.249 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -30.270 flat angles P-C4'-P energy: -21.801 tors. eta vs tors. theta energy: -46.152 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.993 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -521.539669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.539669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.905406 (E_RNA) where: Base-Base interactions energy: -377.514 where: short stacking energy: -145.747 Base-Backbone interact. energy: -0.005 local terms energy: -146.829188 where: bonds (distance) C4'-P energy: -23.270 bonds (distance) P-C4' energy: -21.546 flat angles C4'-P-C4' energy: -30.516 flat angles P-C4'-P energy: -24.564 tors. eta vs tors. theta energy: -46.933 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.443 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -523.358135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.358135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.716392 (E_RNA) where: Base-Base interactions energy: -379.428 where: short stacking energy: -145.282 Base-Backbone interact. energy: -0.180 local terms energy: -145.442394 where: bonds (distance) C4'-P energy: -24.101 bonds (distance) P-C4' energy: -28.038 flat angles C4'-P-C4' energy: -25.910 flat angles P-C4'-P energy: -18.801 tors. eta vs tors. theta energy: -48.592 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.334 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -427.608713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.608713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.016082 (E_RNA) where: Base-Base interactions energy: -315.885 where: short stacking energy: -109.084 Base-Backbone interact. energy: -0.004 local terms energy: -119.126932 where: bonds (distance) C4'-P energy: -20.033 bonds (distance) P-C4' energy: -18.036 flat angles C4'-P-C4' energy: -25.519 flat angles P-C4'-P energy: -21.834 tors. eta vs tors. theta energy: -33.705 Dist. restrs. and SS energy: 7.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -355.862784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.862784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.926787 (E_RNA) where: Base-Base interactions energy: -266.687 where: short stacking energy: -91.894 Base-Backbone interact. energy: -0.177 local terms energy: -97.063509 where: bonds (distance) C4'-P energy: -16.133 bonds (distance) P-C4' energy: -18.585 flat angles C4'-P-C4' energy: -21.104 flat angles P-C4'-P energy: -14.655 tors. eta vs tors. theta energy: -26.587 Dist. restrs. and SS energy: 8.064 (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: 1 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -569.656855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.656855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.798789 (E_RNA) where: Base-Base interactions energy: -409.313 where: short stacking energy: -159.757 Base-Backbone interact. energy: -0.001 local terms energy: -160.484516 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -29.498 flat angles C4'-P-C4' energy: -30.030 flat angles P-C4'-P energy: -24.496 tors. eta vs tors. theta energy: -48.784 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: 9 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -562.292400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.292400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.178486 (E_RNA) where: Base-Base interactions energy: -402.298 where: short stacking energy: -156.825 Base-Backbone interact. energy: -0.001 local terms energy: -160.879911 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -26.408 flat angles C4'-P-C4' energy: -29.029 flat angles P-C4'-P energy: -24.998 tors. eta vs tors. theta energy: -51.127 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: 3, replica: 8 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -560.526406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.526406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.051159 (E_RNA) where: Base-Base interactions energy: -400.210 where: short stacking energy: -162.762 Base-Backbone interact. energy: -0.048 local terms energy: -160.792392 where: bonds (distance) C4'-P energy: -27.850 bonds (distance) P-C4' energy: -28.767 flat angles C4'-P-C4' energy: -30.237 flat angles P-C4'-P energy: -23.980 tors. eta vs tors. theta energy: -49.958 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -540.956207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.956207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.227801 (E_RNA) where: Base-Base interactions energy: -386.706 where: short stacking energy: -147.798 Base-Backbone interact. energy: -0.001 local terms energy: -154.520662 where: bonds (distance) C4'-P energy: -26.780 bonds (distance) P-C4' energy: -25.807 flat angles C4'-P-C4' energy: -31.061 flat angles P-C4'-P energy: -23.359 tors. eta vs tors. theta energy: -47.514 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: 7 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -537.387271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.387271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.593742 (E_RNA) where: Base-Base interactions energy: -388.966 where: short stacking energy: -144.616 Base-Backbone interact. energy: -0.133 local terms energy: -149.224995 where: bonds (distance) C4'-P energy: -31.621 bonds (distance) P-C4' energy: -26.633 flat angles C4'-P-C4' energy: -25.513 flat angles P-C4'-P energy: -16.502 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -538.346674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.346674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.775788 (E_RNA) where: Base-Base interactions energy: -386.091 where: short stacking energy: -156.785 Base-Backbone interact. energy: -0.001 local terms energy: -152.684023 where: bonds (distance) C4'-P energy: -27.931 bonds (distance) P-C4' energy: -23.263 flat angles C4'-P-C4' energy: -29.619 flat angles P-C4'-P energy: -22.588 tors. eta vs tors. theta energy: -49.284 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -521.116699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.116699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.686865 (E_RNA) where: Base-Base interactions energy: -384.182 where: short stacking energy: -148.510 Base-Backbone interact. energy: -0.005 local terms energy: -137.861695 where: bonds (distance) C4'-P energy: -21.313 bonds (distance) P-C4' energy: -23.836 flat angles C4'-P-C4' energy: -25.014 flat angles P-C4'-P energy: -19.520 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.362 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -506.902062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.902062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.702080 (E_RNA) where: Base-Base interactions energy: -373.427 where: short stacking energy: -147.831 Base-Backbone interact. energy: -0.069 local terms energy: -134.327392 where: bonds (distance) C4'-P energy: -24.170 bonds (distance) P-C4' energy: -24.308 flat angles C4'-P-C4' energy: -25.619 flat angles P-C4'-P energy: -14.965 tors. eta vs tors. theta energy: -45.266 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.122 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -423.950513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.950513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.670800 (E_RNA) where: Base-Base interactions energy: -312.946 where: short stacking energy: -112.741 Base-Backbone interact. energy: -0.338 local terms energy: -117.387117 where: bonds (distance) C4'-P energy: -24.012 bonds (distance) P-C4' energy: -27.689 flat angles C4'-P-C4' energy: -18.395 flat angles P-C4'-P energy: -13.473 tors. eta vs tors. theta energy: -33.817 Dist. restrs. and SS energy: 6.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -376.710802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.710802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.181777 (E_RNA) where: Base-Base interactions energy: -272.077 where: short stacking energy: -90.379 Base-Backbone interact. energy: -0.311 local terms energy: -111.794406 where: bonds (distance) C4'-P energy: -23.965 bonds (distance) P-C4' energy: -28.535 flat angles C4'-P-C4' energy: -23.474 flat angles P-C4'-P energy: -10.740 tors. eta vs tors. theta energy: -25.081 Dist. restrs. and SS energy: 7.471 (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: 411 Temperature: 0.900000 Total energy: -571.503008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.503008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.834993 (E_RNA) where: Base-Base interactions energy: -405.387 where: short stacking energy: -154.376 Base-Backbone interact. energy: -0.002 local terms energy: -166.445945 where: bonds (distance) C4'-P energy: -28.164 bonds (distance) P-C4' energy: -33.473 flat angles C4'-P-C4' energy: -33.369 flat angles P-C4'-P energy: -19.432 tors. eta vs tors. theta energy: -52.008 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -561.256395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.256395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.593981 (E_RNA) where: Base-Base interactions energy: -405.528 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.007 local terms energy: -156.058949 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -21.523 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -51.726 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -562.770519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.770519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.759095 (E_RNA) where: Base-Base interactions energy: -399.715 where: short stacking energy: -159.121 Base-Backbone interact. energy: -0.002 local terms energy: -164.041707 where: bonds (distance) C4'-P energy: -27.034 bonds (distance) P-C4' energy: -30.705 flat angles C4'-P-C4' energy: -32.485 flat angles P-C4'-P energy: -23.938 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -545.875032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.875032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.226702 (E_RNA) where: Base-Base interactions energy: -383.014 where: short stacking energy: -146.443 Base-Backbone interact. energy: -0.001 local terms energy: -164.039620 where: bonds (distance) C4'-P energy: -28.285 bonds (distance) P-C4' energy: -30.083 flat angles C4'-P-C4' energy: -28.962 flat angles P-C4'-P energy: -25.942 tors. eta vs tors. theta energy: -50.768 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.828 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -538.869059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.869059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.585276 (E_RNA) where: Base-Base interactions energy: -399.059 where: short stacking energy: -151.511 Base-Backbone interact. energy: 1.088 local terms energy: -141.613990 where: bonds (distance) C4'-P energy: -22.760 bonds (distance) P-C4' energy: -28.105 flat angles C4'-P-C4' energy: -27.922 flat angles P-C4'-P energy: -14.425 tors. eta vs tors. theta energy: -48.402 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: 6, replica: 3 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -543.108299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.108299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.587365 (E_RNA) where: Base-Base interactions energy: -393.103 where: short stacking energy: -145.440 Base-Backbone interact. energy: -0.003 local terms energy: -150.481620 where: bonds (distance) C4'-P energy: -30.075 bonds (distance) P-C4' energy: -19.793 flat angles C4'-P-C4' energy: -29.925 flat angles P-C4'-P energy: -20.044 tors. eta vs tors. theta energy: -50.645 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -511.420841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.420841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.902479 (E_RNA) where: Base-Base interactions energy: -374.102 where: short stacking energy: -137.844 Base-Backbone interact. energy: -0.011 local terms energy: -137.789940 where: bonds (distance) C4'-P energy: -21.516 bonds (distance) P-C4' energy: -25.181 flat angles C4'-P-C4' energy: -27.552 flat angles P-C4'-P energy: -15.821 tors. eta vs tors. theta energy: -47.720 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -519.727335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.727335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.193377 (E_RNA) where: Base-Base interactions energy: -374.032 where: short stacking energy: -141.326 Base-Backbone interact. energy: -0.026 local terms energy: -146.135731 where: bonds (distance) C4'-P energy: -24.843 bonds (distance) P-C4' energy: -19.827 flat angles C4'-P-C4' energy: -28.764 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -48.731 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: 10 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -409.583566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.583566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.670538 (E_RNA) where: Base-Base interactions energy: -298.664 where: short stacking energy: -100.033 Base-Backbone interact. energy: 0.369 local terms energy: -117.374998 where: bonds (distance) C4'-P energy: -23.460 bonds (distance) P-C4' energy: -19.897 flat angles C4'-P-C4' energy: -21.650 flat angles P-C4'-P energy: -19.370 tors. eta vs tors. theta energy: -32.998 Dist. restrs. and SS energy: 6.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -350.829254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.829254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.715575 (E_RNA) where: Base-Base interactions energy: -258.654 where: short stacking energy: -89.365 Base-Backbone interact. energy: -0.345 local terms energy: -102.716226 where: bonds (distance) C4'-P energy: -17.749 bonds (distance) P-C4' energy: -24.996 flat angles C4'-P-C4' energy: -24.643 flat angles P-C4'-P energy: -9.875 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 10.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -571.859468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.859468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.313653 (E_RNA) where: Base-Base interactions energy: -408.745 where: short stacking energy: -158.850 Base-Backbone interact. energy: -0.001 local terms energy: -163.567503 where: bonds (distance) C4'-P energy: -28.930 bonds (distance) P-C4' energy: -28.766 flat angles C4'-P-C4' energy: -31.934 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -48.546 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: 2, replica: 1 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -563.557550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.557550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.880216 (E_RNA) where: Base-Base interactions energy: -404.577 where: short stacking energy: -158.334 Base-Backbone interact. energy: -0.004 local terms energy: -159.299622 where: bonds (distance) C4'-P energy: -22.356 bonds (distance) P-C4' energy: -28.491 flat angles C4'-P-C4' energy: -32.519 flat angles P-C4'-P energy: -24.134 tors. eta vs tors. theta energy: -51.800 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: 8 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -557.371392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.371392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.666039 (E_RNA) where: Base-Base interactions energy: -399.458 where: short stacking energy: -156.600 Base-Backbone interact. energy: -0.016 local terms energy: -158.192719 where: bonds (distance) C4'-P energy: -27.202 bonds (distance) P-C4' energy: -30.332 flat angles C4'-P-C4' energy: -30.875 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -49.689 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: 7 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -550.555135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.555135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.025006 (E_RNA) where: Base-Base interactions energy: -394.749 where: short stacking energy: -153.815 Base-Backbone interact. energy: -0.017 local terms energy: -156.259383 where: bonds (distance) C4'-P energy: -27.916 bonds (distance) P-C4' energy: -27.022 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -48.758 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -548.275170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.275170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.988500 (E_RNA) where: Base-Base interactions energy: -389.813 where: short stacking energy: -152.111 Base-Backbone interact. energy: -0.079 local terms energy: -159.096461 where: bonds (distance) C4'-P energy: -31.683 bonds (distance) P-C4' energy: -28.203 flat angles C4'-P-C4' energy: -28.255 flat angles P-C4'-P energy: -22.505 tors. eta vs tors. theta energy: -48.451 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -540.310707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.310707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.743485 (E_RNA) where: Base-Base interactions energy: -394.580 where: short stacking energy: -157.214 Base-Backbone interact. energy: -0.007 local terms energy: -146.155988 where: bonds (distance) C4'-P energy: -21.298 bonds (distance) P-C4' energy: -27.056 flat angles C4'-P-C4' energy: -25.501 flat angles P-C4'-P energy: -21.423 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 0.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -534.748345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.748345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.783385 (E_RNA) where: Base-Base interactions energy: -385.099 where: short stacking energy: -158.642 Base-Backbone interact. energy: -0.040 local terms energy: -150.643761 where: bonds (distance) C4'-P energy: -24.907 bonds (distance) P-C4' energy: -23.218 flat angles C4'-P-C4' energy: -32.038 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -50.047 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -511.843640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.843640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.619194 (E_RNA) where: Base-Base interactions energy: -370.268 where: short stacking energy: -143.951 Base-Backbone interact. energy: -0.004 local terms energy: -142.347160 where: bonds (distance) C4'-P energy: -20.443 bonds (distance) P-C4' energy: -25.911 flat angles C4'-P-C4' energy: -24.638 flat angles P-C4'-P energy: -23.353 tors. eta vs tors. theta energy: -48.002 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: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -422.313079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.313079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.704063 (E_RNA) where: Base-Base interactions energy: -317.986 where: short stacking energy: -114.182 Base-Backbone interact. energy: -0.451 local terms energy: -110.267090 where: bonds (distance) C4'-P energy: -17.123 bonds (distance) P-C4' energy: -18.025 flat angles C4'-P-C4' energy: -28.641 flat angles P-C4'-P energy: -15.623 tors. eta vs tors. theta energy: -30.856 Dist. restrs. and SS energy: 6.391 (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: 2 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -333.225568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.225568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.922517 (E_RNA) where: Base-Base interactions energy: -246.661 where: short stacking energy: -92.455 Base-Backbone interact. energy: -0.649 local terms energy: -98.613131 where: bonds (distance) C4'-P energy: -15.437 bonds (distance) P-C4' energy: -22.046 flat angles C4'-P-C4' energy: -26.955 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -22.935 Dist. restrs. and SS energy: 12.697 (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: 9 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -565.222733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.222733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.537488 (E_RNA) where: Base-Base interactions energy: -409.330 where: short stacking energy: -157.469 Base-Backbone interact. energy: -0.004 local terms energy: -156.934258 where: bonds (distance) C4'-P energy: -25.623 bonds (distance) P-C4' energy: -29.237 flat angles C4'-P-C4' energy: -27.313 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -48.484 Dist. restrs. and SS energy: 0.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.731 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -556.189714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.189714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.942399 (E_RNA) where: Base-Base interactions energy: -404.173 where: short stacking energy: -159.043 Base-Backbone interact. energy: -0.003 local terms energy: -152.766469 where: bonds (distance) C4'-P energy: -28.039 bonds (distance) P-C4' energy: -25.272 flat angles C4'-P-C4' energy: -30.910 flat angles P-C4'-P energy: -21.408 tors. eta vs tors. theta energy: -47.138 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: 3, replica: 1 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -553.118443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.118443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.507798 (E_RNA) where: Base-Base interactions energy: -394.638 where: short stacking energy: -150.967 Base-Backbone interact. energy: -0.001 local terms energy: -158.869028 where: bonds (distance) C4'-P energy: -28.972 bonds (distance) P-C4' energy: -26.378 flat angles C4'-P-C4' energy: -28.473 flat angles P-C4'-P energy: -27.915 tors. eta vs tors. theta energy: -47.131 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: 413 Temperature: 1.050000 Total energy: -549.598763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.598763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.025110 (E_RNA) where: Base-Base interactions energy: -386.330 where: short stacking energy: -155.080 Base-Backbone interact. energy: -0.002 local terms energy: -164.692503 where: bonds (distance) C4'-P energy: -31.470 bonds (distance) P-C4' energy: -27.048 flat angles C4'-P-C4' energy: -33.472 flat angles P-C4'-P energy: -22.506 tors. eta vs tors. theta energy: -50.196 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: 5, replica: 7 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -540.790238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.790238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.452934 (E_RNA) where: Base-Base interactions energy: -394.353 where: short stacking energy: -154.680 Base-Backbone interact. energy: -0.281 local terms energy: -146.818836 where: bonds (distance) C4'-P energy: -23.225 bonds (distance) P-C4' energy: -25.196 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -20.316 tors. eta vs tors. theta energy: -49.702 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -538.939456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.939456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.667083 (E_RNA) where: Base-Base interactions energy: -387.346 where: short stacking energy: -151.484 Base-Backbone interact. energy: -0.001 local terms energy: -152.319952 where: bonds (distance) C4'-P energy: -26.251 bonds (distance) P-C4' energy: -29.598 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -45.746 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: 7, replica: 6 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -525.310849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.310849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.108140 (E_RNA) where: Base-Base interactions energy: -388.662 where: short stacking energy: -144.000 Base-Backbone interact. energy: -0.012 local terms energy: -137.434583 where: bonds (distance) C4'-P energy: -19.933 bonds (distance) P-C4' energy: -21.587 flat angles C4'-P-C4' energy: -24.170 flat angles P-C4'-P energy: -21.839 tors. eta vs tors. theta energy: -49.906 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -525.837448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.837448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.200210 (E_RNA) where: Base-Base interactions energy: -385.517 where: short stacking energy: -149.386 Base-Backbone interact. energy: -0.002 local terms energy: -140.680613 where: bonds (distance) C4'-P energy: -16.139 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -32.483 flat angles P-C4'-P energy: -21.618 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -443.130223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.130223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.449337 (E_RNA) where: Base-Base interactions energy: -330.283 where: short stacking energy: -115.901 Base-Backbone interact. energy: -0.589 local terms energy: -117.578074 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -25.973 flat angles C4'-P-C4' energy: -22.307 flat angles P-C4'-P energy: -15.047 tors. eta vs tors. theta energy: -34.624 Dist. restrs. and SS energy: 5.319 (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: 2 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -321.528602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.528602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.326936 (E_RNA) where: Base-Base interactions energy: -243.662 where: short stacking energy: -80.032 Base-Backbone interact. energy: -0.874 local terms energy: -95.791193 where: bonds (distance) C4'-P energy: -13.825 bonds (distance) P-C4' energy: -26.685 flat angles C4'-P-C4' energy: -23.432 flat angles P-C4'-P energy: -8.772 tors. eta vs tors. theta energy: -23.077 Dist. restrs. and SS energy: 18.798 (S_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: 414 Temperature: 0.900000 Total energy: -563.035068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.035068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.276218 (E_RNA) where: Base-Base interactions energy: -405.712 where: short stacking energy: -154.383 Base-Backbone interact. energy: -0.216 local terms energy: -157.347606 where: bonds (distance) C4'-P energy: -25.246 bonds (distance) P-C4' energy: -31.905 flat angles C4'-P-C4' energy: -28.271 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -49.166 Dist. restrs. and SS energy: 0.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -563.015756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.015756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.196231 (E_RNA) where: Base-Base interactions energy: -396.634 where: short stacking energy: -149.934 Base-Backbone interact. energy: -0.042 local terms energy: -166.520572 where: bonds (distance) C4'-P energy: -25.038 bonds (distance) P-C4' energy: -33.278 flat angles C4'-P-C4' energy: -31.837 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -555.045538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.045538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.908562 (E_RNA) where: Base-Base interactions energy: -396.173 where: short stacking energy: -156.820 Base-Backbone interact. energy: -0.003 local terms energy: -159.732742 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -25.084 tors. eta vs tors. theta energy: -50.430 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: 4, replica: 1 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -540.842691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.842691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.435259 (E_RNA) where: Base-Base interactions energy: -392.508 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.010 local terms energy: -148.917952 where: bonds (distance) C4'-P energy: -23.622 bonds (distance) P-C4' energy: -31.405 flat angles C4'-P-C4' energy: -24.615 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -48.840 Dist. restrs. and SS energy: 0.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -549.363863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.363863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.573161 (E_RNA) where: Base-Base interactions energy: -387.519 where: short stacking energy: -153.569 Base-Backbone interact. energy: -0.001 local terms energy: -162.052715 where: bonds (distance) C4'-P energy: -28.801 bonds (distance) P-C4' energy: -29.008 flat angles C4'-P-C4' energy: -29.311 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -50.013 Dist. restrs. and SS energy: 0.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -525.672672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.672672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.110012 (E_RNA) where: Base-Base interactions energy: -391.232 where: short stacking energy: -147.129 Base-Backbone interact. energy: 0.517 local terms energy: -135.394835 where: bonds (distance) C4'-P energy: -20.705 bonds (distance) P-C4' energy: -18.214 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -21.790 tors. eta vs tors. theta energy: -48.167 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: 7, replica: 6 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -533.932389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.932389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.356655 (E_RNA) where: Base-Base interactions energy: -395.260 where: short stacking energy: -155.076 Base-Backbone interact. energy: -0.005 local terms energy: -139.503804 where: bonds (distance) C4'-P energy: -11.764 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -28.502 flat angles P-C4'-P energy: -24.172 tors. eta vs tors. theta energy: -47.140 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.412 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -528.489013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.489013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.019852 (E_RNA) where: Base-Base interactions energy: -395.785 where: short stacking energy: -147.969 Base-Backbone interact. energy: -0.002 local terms energy: -135.242365 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -13.182 flat angles C4'-P-C4' energy: -28.728 flat angles P-C4'-P energy: -19.190 tors. eta vs tors. theta energy: -49.907 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -478.741197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.741197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.638603 (E_RNA) where: Base-Base interactions energy: -345.924 where: short stacking energy: -123.871 Base-Backbone interact. energy: 1.312 local terms energy: -135.026544 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -20.768 flat angles C4'-P-C4' energy: -27.041 flat angles P-C4'-P energy: -23.856 tors. eta vs tors. theta energy: -38.629 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: 10, replica: 2 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -329.118585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.118585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.103760 (E_RNA) where: Base-Base interactions energy: -245.779 where: short stacking energy: -84.137 Base-Backbone interact. energy: -0.101 local terms energy: -98.224320 where: bonds (distance) C4'-P energy: -19.723 bonds (distance) P-C4' energy: -18.565 flat angles C4'-P-C4' energy: -23.435 flat angles P-C4'-P energy: -14.176 tors. eta vs tors. theta energy: -22.326 Dist. restrs. and SS energy: 14.985 (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: 9 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -572.743184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.743184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.059364 (E_RNA) where: Base-Base interactions energy: -409.013 where: short stacking energy: -154.172 Base-Backbone interact. energy: -0.280 local terms energy: -163.767033 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -29.504 flat angles C4'-P-C4' energy: -29.492 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: -50.333 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: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -564.500782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.500782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.817425 (E_RNA) where: Base-Base interactions energy: -397.916 where: short stacking energy: -155.207 Base-Backbone interact. energy: -0.043 local terms energy: -166.859155 where: bonds (distance) C4'-P energy: -28.168 bonds (distance) P-C4' energy: -32.245 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -50.253 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -545.749908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.749908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.051111 (E_RNA) where: Base-Base interactions energy: -402.506 where: short stacking energy: -151.281 Base-Backbone interact. energy: -0.002 local terms energy: -143.581818 where: bonds (distance) C4'-P energy: -20.430 bonds (distance) P-C4' energy: -22.670 flat angles C4'-P-C4' energy: -27.787 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.038 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -555.166826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.166826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.851519 (E_RNA) where: Base-Base interactions energy: -397.253 where: short stacking energy: -155.922 Base-Backbone interact. energy: -0.001 local terms energy: -158.597780 where: bonds (distance) C4'-P energy: -24.007 bonds (distance) P-C4' energy: -30.636 flat angles C4'-P-C4' energy: -27.788 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -533.185932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.185932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.713291 (E_RNA) where: Base-Base interactions energy: -380.367 where: short stacking energy: -146.613 Base-Backbone interact. energy: -0.005 local terms energy: -153.341165 where: bonds (distance) C4'-P energy: -23.291 bonds (distance) P-C4' energy: -29.792 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -20.563 tors. eta vs tors. theta energy: -48.937 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: 6 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -541.141382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.141382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.500061 (E_RNA) where: Base-Base interactions energy: -393.507 where: short stacking energy: -146.001 Base-Backbone interact. energy: -0.083 local terms energy: -147.910182 where: bonds (distance) C4'-P energy: -17.833 bonds (distance) P-C4' energy: -29.881 flat angles C4'-P-C4' energy: -30.723 flat angles P-C4'-P energy: -24.396 tors. eta vs tors. theta energy: -45.076 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: 415 Temperature: 1.200000 Total energy: -512.457183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.457183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.568189 (E_RNA) where: Base-Base interactions energy: -380.394 where: short stacking energy: -144.915 Base-Backbone interact. energy: -0.045 local terms energy: -133.128941 where: bonds (distance) C4'-P energy: -19.732 bonds (distance) P-C4' energy: -18.879 flat angles C4'-P-C4' energy: -27.222 flat angles P-C4'-P energy: -22.097 tors. eta vs tors. theta energy: -45.200 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: 8, replica: 4 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -532.191301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.191301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.387386 (E_RNA) where: Base-Base interactions energy: -386.704 where: short stacking energy: -146.489 Base-Backbone interact. energy: -0.002 local terms energy: -145.851021 where: bonds (distance) C4'-P energy: -17.400 bonds (distance) P-C4' energy: -28.785 flat angles C4'-P-C4' energy: -28.408 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -49.329 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.170 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -463.082645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.082645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.830236 (E_RNA) where: Base-Base interactions energy: -346.818 where: short stacking energy: -125.591 Base-Backbone interact. energy: 1.742 local terms energy: -118.753624 where: bonds (distance) C4'-P energy: -23.519 bonds (distance) P-C4' energy: -19.869 flat angles C4'-P-C4' energy: -23.856 flat angles P-C4'-P energy: -14.941 tors. eta vs tors. theta energy: -36.568 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: 10, replica: 2 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -320.838551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.838551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.869734 (E_RNA) where: Base-Base interactions energy: -228.197 where: short stacking energy: -77.066 Base-Backbone interact. energy: -0.302 local terms energy: -110.371250 where: bonds (distance) C4'-P energy: -27.265 bonds (distance) P-C4' energy: -21.027 flat angles C4'-P-C4' energy: -29.677 flat angles P-C4'-P energy: -13.397 tors. eta vs tors. theta energy: -19.005 Dist. restrs. and SS energy: 18.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -578.793482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.793482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.042197 (E_RNA) where: Base-Base interactions energy: -406.637 where: short stacking energy: -157.001 Base-Backbone interact. energy: -0.001 local terms energy: -172.404225 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -33.500 flat angles C4'-P-C4' energy: -33.847 flat angles P-C4'-P energy: -23.268 tors. eta vs tors. theta energy: -52.337 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: 9 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -557.837498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.837498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.364608 (E_RNA) where: Base-Base interactions energy: -397.870 where: short stacking energy: -156.309 Base-Backbone interact. energy: -0.002 local terms energy: -160.586519 where: bonds (distance) C4'-P energy: -28.475 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -29.485 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -48.621 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.095 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -556.232726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.232726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.438216 (E_RNA) where: Base-Base interactions energy: -394.369 where: short stacking energy: -147.875 Base-Backbone interact. energy: -0.001 local terms energy: -162.068369 where: bonds (distance) C4'-P energy: -29.701 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -29.455 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -555.038410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.038410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.717304 (E_RNA) where: Base-Base interactions energy: -403.791 where: short stacking energy: -151.689 Base-Backbone interact. energy: -0.588 local terms energy: -151.338284 where: bonds (distance) C4'-P energy: -24.199 bonds (distance) P-C4' energy: -23.798 flat angles C4'-P-C4' energy: -32.054 flat angles P-C4'-P energy: -22.791 tors. eta vs tors. theta energy: -48.496 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: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -540.290422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.290422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.694526 (E_RNA) where: Base-Base interactions energy: -387.217 where: short stacking energy: -144.698 Base-Backbone interact. energy: -0.001 local terms energy: -153.477015 where: bonds (distance) C4'-P energy: -19.563 bonds (distance) P-C4' energy: -27.681 flat angles C4'-P-C4' energy: -31.089 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -47.837 Dist. restrs. and SS energy: 0.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -515.931783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.931783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.534065 (E_RNA) where: Base-Base interactions energy: -382.009 where: short stacking energy: -142.908 Base-Backbone interact. energy: -0.312 local terms energy: -134.213101 where: bonds (distance) C4'-P energy: -16.823 bonds (distance) P-C4' energy: -28.855 flat angles C4'-P-C4' energy: -22.988 flat angles P-C4'-P energy: -16.743 tors. eta vs tors. theta energy: -48.804 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: 7, replica: 4 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -531.731732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.731732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.437850 (E_RNA) where: Base-Base interactions energy: -376.532 where: short stacking energy: -149.871 Base-Backbone interact. energy: -0.007 local terms energy: -155.898770 where: bonds (distance) C4'-P energy: -25.618 bonds (distance) P-C4' energy: -28.348 flat angles C4'-P-C4' energy: -27.444 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -48.372 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -518.443456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.443456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.849417 (E_RNA) where: Base-Base interactions energy: -378.012 where: short stacking energy: -141.213 Base-Backbone interact. energy: -0.005 local terms energy: -140.833145 where: bonds (distance) C4'-P energy: -29.038 bonds (distance) P-C4' energy: -23.168 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -15.794 tors. eta vs tors. theta energy: -50.012 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -456.857793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.857793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.834127 (E_RNA) where: Base-Base interactions energy: -324.862 where: short stacking energy: -117.105 Base-Backbone interact. energy: 2.260 local terms energy: -137.231669 where: bonds (distance) C4'-P energy: -27.505 bonds (distance) P-C4' energy: -25.739 flat angles C4'-P-C4' energy: -24.994 flat angles P-C4'-P energy: -22.253 tors. eta vs tors. theta energy: -36.741 Dist. restrs. and SS energy: 2.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -305.786874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.786874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.955439 (E_RNA) where: Base-Base interactions energy: -217.451 where: short stacking energy: -65.128 Base-Backbone interact. energy: -0.369 local terms energy: -107.135156 where: bonds (distance) C4'-P energy: -25.029 bonds (distance) P-C4' energy: -25.671 flat angles C4'-P-C4' energy: -17.103 flat angles P-C4'-P energy: -14.119 tors. eta vs tors. theta energy: -25.213 Dist. restrs. and SS energy: 19.169 (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: 8 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -576.020576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.020576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.251775 (E_RNA) where: Base-Base interactions energy: -416.829 where: short stacking energy: -160.869 Base-Backbone interact. energy: -0.001 local terms energy: -159.422271 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -28.741 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -23.532 tors. eta vs tors. theta energy: -52.019 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -562.201282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.201282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.550903 (E_RNA) where: Base-Base interactions energy: -399.532 where: short stacking energy: -157.279 Base-Backbone interact. energy: -0.001 local terms energy: -163.017190 where: bonds (distance) C4'-P energy: -26.335 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -31.913 flat angles P-C4'-P energy: -23.299 tors. eta vs tors. theta energy: -48.915 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: 7 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -553.520792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.520792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.861881 (E_RNA) where: Base-Base interactions energy: -398.752 where: short stacking energy: -160.323 Base-Backbone interact. energy: -0.289 local terms energy: -154.820480 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -29.095 flat angles P-C4'-P energy: -20.805 tors. eta vs tors. theta energy: -50.476 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -543.158490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.158490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.833674 (E_RNA) where: Base-Base interactions energy: -396.530 where: short stacking energy: -156.829 Base-Backbone interact. energy: -0.855 local terms energy: -146.833329 where: bonds (distance) C4'-P energy: -21.907 bonds (distance) P-C4' energy: -27.435 flat angles C4'-P-C4' energy: -27.371 flat angles P-C4'-P energy: -19.896 tors. eta vs tors. theta energy: -50.225 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.385 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -541.858329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.858329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.255422 (E_RNA) where: Base-Base interactions energy: -400.552 where: short stacking energy: -152.747 Base-Backbone interact. energy: -0.001 local terms energy: -141.702244 where: bonds (distance) C4'-P energy: -27.084 bonds (distance) P-C4' energy: -19.351 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -18.641 tors. eta vs tors. theta energy: -46.554 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -538.168193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.168193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.727480 (E_RNA) where: Base-Base interactions energy: -385.187 where: short stacking energy: -154.359 Base-Backbone interact. energy: -0.004 local terms energy: -154.394283 where: bonds (distance) C4'-P energy: -25.717 bonds (distance) P-C4' energy: -27.796 flat angles C4'-P-C4' energy: -30.087 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.858 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -512.709590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.709590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.665069 (E_RNA) where: Base-Base interactions energy: -372.955 where: short stacking energy: -145.987 Base-Backbone interact. energy: -0.009 local terms energy: -140.701331 where: bonds (distance) C4'-P energy: -22.385 bonds (distance) P-C4' energy: -24.078 flat angles C4'-P-C4' energy: -28.597 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -47.824 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -528.773435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.773435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.380984 (E_RNA) where: Base-Base interactions energy: -381.194 where: short stacking energy: -150.478 Base-Backbone interact. energy: -0.001 local terms energy: -148.186071 where: bonds (distance) C4'-P energy: -20.840 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -24.378 tors. eta vs tors. theta energy: -50.036 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -452.653478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.653478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.864782 (E_RNA) where: Base-Base interactions energy: -330.037 where: short stacking energy: -121.912 Base-Backbone interact. energy: 0.865 local terms energy: -126.692838 where: bonds (distance) C4'-P energy: -18.590 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -22.625 flat angles P-C4'-P energy: -20.904 tors. eta vs tors. theta energy: -38.257 Dist. restrs. and SS energy: 3.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -268.446772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.446772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.361476 (E_RNA) where: Base-Base interactions energy: -181.681 where: short stacking energy: -64.843 Base-Backbone interact. energy: -0.139 local terms energy: -104.541009 where: bonds (distance) C4'-P energy: -18.366 bonds (distance) P-C4' energy: -27.845 flat angles C4'-P-C4' energy: -25.261 flat angles P-C4'-P energy: -16.790 tors. eta vs tors. theta energy: -16.279 Dist. restrs. and SS energy: 17.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -567.856864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.856864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.175748 (E_RNA) where: Base-Base interactions energy: -404.302 where: short stacking energy: -158.232 Base-Backbone interact. energy: -0.001 local terms energy: -163.872949 where: bonds (distance) C4'-P energy: -21.380 bonds (distance) P-C4' energy: -32.366 flat angles C4'-P-C4' energy: -33.230 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -51.510 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: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -566.063501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.063501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.326739 (E_RNA) where: Base-Base interactions energy: -405.242 where: short stacking energy: -153.705 Base-Backbone interact. energy: -0.000 local terms energy: -161.084535 where: bonds (distance) C4'-P energy: -23.442 bonds (distance) P-C4' energy: -26.624 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -23.391 tors. eta vs tors. theta energy: -51.844 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: 7 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -563.000229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.000229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.024123 (E_RNA) where: Base-Base interactions energy: -394.255 where: short stacking energy: -152.386 Base-Backbone interact. energy: -0.004 local terms energy: -168.764626 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -29.158 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -49.947 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: 5 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -550.187333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.187333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.545648 (E_RNA) where: Base-Base interactions energy: -396.045 where: short stacking energy: -152.971 Base-Backbone interact. energy: -0.093 local terms energy: -155.092332 where: bonds (distance) C4'-P energy: -25.049 bonds (distance) P-C4' energy: -30.591 flat angles C4'-P-C4' energy: -27.728 flat angles P-C4'-P energy: -22.312 tors. eta vs tors. theta energy: -49.412 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.685 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -531.659666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.659666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.064635 (E_RNA) where: Base-Base interactions energy: -378.030 where: short stacking energy: -144.735 Base-Backbone interact. energy: -0.043 local terms energy: -154.370118 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -33.260 flat angles C4'-P-C4' energy: -30.132 flat angles P-C4'-P energy: -19.789 tors. eta vs tors. theta energy: -46.416 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.378 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -529.344161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.344161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.737407 (E_RNA) where: Base-Base interactions energy: -397.238 where: short stacking energy: -152.658 Base-Backbone interact. energy: -0.020 local terms energy: -132.479985 where: bonds (distance) C4'-P energy: -18.992 bonds (distance) P-C4' energy: -17.920 flat angles C4'-P-C4' energy: -26.427 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -47.281 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: 7, replica: 3 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -534.893075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.893075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.039270 (E_RNA) where: Base-Base interactions energy: -388.885 where: short stacking energy: -152.010 Base-Backbone interact. energy: -0.491 local terms energy: -145.663371 where: bonds (distance) C4'-P energy: -23.641 bonds (distance) P-C4' energy: -29.369 flat angles C4'-P-C4' energy: -25.617 flat angles P-C4'-P energy: -19.941 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -503.481519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.481519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.766914 (E_RNA) where: Base-Base interactions energy: -369.269 where: short stacking energy: -140.613 Base-Backbone interact. energy: -0.001 local terms energy: -135.496867 where: bonds (distance) C4'-P energy: -20.182 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -12.736 tors. eta vs tors. theta energy: -48.916 Dist. restrs. and SS energy: 1.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -449.312903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.312903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.870021 (E_RNA) where: Base-Base interactions energy: -330.358 where: short stacking energy: -121.930 Base-Backbone interact. energy: -0.893 local terms energy: -119.618298 where: bonds (distance) C4'-P energy: -18.535 bonds (distance) P-C4' energy: -16.946 flat angles C4'-P-C4' energy: -26.900 flat angles P-C4'-P energy: -16.636 tors. eta vs tors. theta energy: -40.602 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -277.667055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.667055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.688936 (E_RNA) where: Base-Base interactions energy: -204.768 where: short stacking energy: -74.272 Base-Backbone interact. energy: 1.722 local terms energy: -94.642567 where: bonds (distance) C4'-P energy: -21.510 bonds (distance) P-C4' energy: -23.406 flat angles C4'-P-C4' energy: -27.982 flat angles P-C4'-P energy: -4.629 tors. eta vs tors. theta energy: -17.116 Dist. restrs. and SS energy: 20.022 (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: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -578.549175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.549175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.657713 (E_RNA) where: Base-Base interactions energy: -408.131 where: short stacking energy: -156.353 Base-Backbone interact. energy: -0.001 local terms energy: -170.525436 where: bonds (distance) C4'-P energy: -30.801 bonds (distance) P-C4' energy: -29.175 flat angles C4'-P-C4' energy: -33.053 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -51.255 Dist. restrs. and SS energy: 0.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -565.088141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.088141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.549336 (E_RNA) where: Base-Base interactions energy: -402.243 where: short stacking energy: -150.092 Base-Backbone interact. energy: -0.150 local terms energy: -163.156326 where: bonds (distance) C4'-P energy: -23.518 bonds (distance) P-C4' energy: -28.848 flat angles C4'-P-C4' energy: -32.354 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -49.750 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -562.308431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.308431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.684553 (E_RNA) where: Base-Base interactions energy: -402.278 where: short stacking energy: -159.277 Base-Backbone interact. energy: -0.001 local terms energy: -160.405341 where: bonds (distance) C4'-P energy: -24.906 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -33.623 flat angles P-C4'-P energy: -26.102 tors. eta vs tors. theta energy: -48.654 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: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -545.422878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.422878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.862848 (E_RNA) where: Base-Base interactions energy: -399.350 where: short stacking energy: -151.712 Base-Backbone interact. energy: -0.000 local terms energy: -146.512267 where: bonds (distance) C4'-P energy: -24.624 bonds (distance) P-C4' energy: -21.495 flat angles C4'-P-C4' energy: -30.987 flat angles P-C4'-P energy: -21.832 tors. eta vs tors. theta energy: -47.573 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: 5, replica: 5 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -543.059955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.059955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.285671 (E_RNA) where: Base-Base interactions energy: -393.912 where: short stacking energy: -150.923 Base-Backbone interact. energy: -0.007 local terms energy: -149.366408 where: bonds (distance) C4'-P energy: -24.258 bonds (distance) P-C4' energy: -21.744 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -535.879267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.879267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.420258 (E_RNA) where: Base-Base interactions energy: -388.507 where: short stacking energy: -152.352 Base-Backbone interact. energy: -0.164 local terms energy: -147.749223 where: bonds (distance) C4'-P energy: -22.028 bonds (distance) P-C4' energy: -24.068 flat angles C4'-P-C4' energy: -30.376 flat angles P-C4'-P energy: -21.461 tors. eta vs tors. theta energy: -49.816 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: 7, replica: 6 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -530.519926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.519926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.778589 (E_RNA) where: Base-Base interactions energy: -391.765 where: short stacking energy: -148.225 Base-Backbone interact. energy: -0.026 local terms energy: -138.987686 where: bonds (distance) C4'-P energy: -24.882 bonds (distance) P-C4' energy: -21.728 flat angles C4'-P-C4' energy: -26.512 flat angles P-C4'-P energy: -16.789 tors. eta vs tors. theta energy: -49.077 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -507.472501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.472501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.534248 (E_RNA) where: Base-Base interactions energy: -374.439 where: short stacking energy: -142.432 Base-Backbone interact. energy: -0.158 local terms energy: -133.937885 where: bonds (distance) C4'-P energy: -18.976 bonds (distance) P-C4' energy: -28.213 flat angles C4'-P-C4' energy: -26.397 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -43.478 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -456.002601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.002601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.417821 (E_RNA) where: Base-Base interactions energy: -347.166 where: short stacking energy: -125.244 Base-Backbone interact. energy: 2.374 local terms energy: -116.626446 where: bonds (distance) C4'-P energy: -23.810 bonds (distance) P-C4' energy: -14.097 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -14.576 tors. eta vs tors. theta energy: -35.306 Dist. restrs. and SS energy: 5.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -302.077521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.077521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.507893 (E_RNA) where: Base-Base interactions energy: -210.140 where: short stacking energy: -69.370 Base-Backbone interact. energy: 0.945 local terms energy: -105.313191 where: bonds (distance) C4'-P energy: -25.787 bonds (distance) P-C4' energy: -23.239 flat angles C4'-P-C4' energy: -18.224 flat angles P-C4'-P energy: -17.240 tors. eta vs tors. theta energy: -20.823 Dist. restrs. and SS energy: 12.430 (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: 8 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -565.309876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.309876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.609724 (E_RNA) where: Base-Base interactions energy: -405.987 where: short stacking energy: -157.221 Base-Backbone interact. energy: -0.292 local terms energy: -159.330919 where: bonds (distance) C4'-P energy: -27.842 bonds (distance) P-C4' energy: -25.275 flat angles C4'-P-C4' energy: -32.400 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -50.289 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -562.857011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.857011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.531665 (E_RNA) where: Base-Base interactions energy: -402.588 where: short stacking energy: -156.643 Base-Backbone interact. energy: -0.001 local terms energy: -160.942466 where: bonds (distance) C4'-P energy: -27.507 bonds (distance) P-C4' energy: -25.450 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -23.117 tors. eta vs tors. theta energy: -52.057 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: 3, replica: 4 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -555.944221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.944221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.180054 (E_RNA) where: Base-Base interactions energy: -403.859 where: short stacking energy: -153.303 Base-Backbone interact. energy: -0.002 local terms energy: -152.734127 where: bonds (distance) C4'-P energy: -27.625 bonds (distance) P-C4' energy: -25.090 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -21.731 tors. eta vs tors. theta energy: -50.743 Dist. restrs. and SS energy: 0.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.415 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -556.511949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.511949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.146622 (E_RNA) where: Base-Base interactions energy: -394.053 where: short stacking energy: -151.363 Base-Backbone interact. energy: -0.280 local terms energy: -162.813398 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -30.940 flat angles C4'-P-C4' energy: -32.227 flat angles P-C4'-P energy: -21.139 tors. eta vs tors. theta energy: -49.915 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -541.811327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.811327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.165807 (E_RNA) where: Base-Base interactions energy: -382.009 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.002 local terms energy: -160.154172 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -31.230 flat angles C4'-P-C4' energy: -28.301 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: -49.999 Dist. restrs. and SS energy: 0.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -544.286306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.286306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.974332 (E_RNA) where: Base-Base interactions energy: -389.912 where: short stacking energy: -149.675 Base-Backbone interact. energy: -0.003 local terms energy: -155.249538 where: bonds (distance) C4'-P energy: -23.599 bonds (distance) P-C4' energy: -29.384 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -21.872 tors. eta vs tors. theta energy: -47.804 Dist. restrs. and SS energy: 0.688 (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: 1 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -533.588533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.588533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.859907 (E_RNA) where: Base-Base interactions energy: -385.877 where: short stacking energy: -144.511 Base-Backbone interact. energy: -0.010 local terms energy: -147.972489 where: bonds (distance) C4'-P energy: -24.458 bonds (distance) P-C4' energy: -25.763 flat angles C4'-P-C4' energy: -31.108 flat angles P-C4'-P energy: -18.017 tors. eta vs tors. theta energy: -48.627 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: 420 Temperature: 1.250000 Total energy: -538.222668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.222668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.704508 (E_RNA) where: Base-Base interactions energy: -383.348 where: short stacking energy: -146.978 Base-Backbone interact. energy: -0.012 local terms energy: -155.344080 where: bonds (distance) C4'-P energy: -21.949 bonds (distance) P-C4' energy: -27.219 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -24.224 tors. eta vs tors. theta energy: -49.180 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -448.515719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.515719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.436811 (E_RNA) where: Base-Base interactions energy: -336.703 where: short stacking energy: -122.482 Base-Backbone interact. energy: 0.309 local terms energy: -117.042706 where: bonds (distance) C4'-P energy: -20.008 bonds (distance) P-C4' energy: -22.154 flat angles C4'-P-C4' energy: -26.468 flat angles P-C4'-P energy: -14.794 tors. eta vs tors. theta energy: -33.619 Dist. restrs. and SS energy: 4.921 (S_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: 420 Temperature: 1.350000 Total energy: -285.191206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.191206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.639054 (E_RNA) where: Base-Base interactions energy: -192.668 where: short stacking energy: -68.923 Base-Backbone interact. energy: -1.106 local terms energy: -110.865372 where: bonds (distance) C4'-P energy: -19.333 bonds (distance) P-C4' energy: -28.188 flat angles C4'-P-C4' energy: -25.709 flat angles P-C4'-P energy: -19.859 tors. eta vs tors. theta energy: -17.776 Dist. restrs. and SS energy: 19.448 (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: 8 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -576.021685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.021685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.149746 (E_RNA) where: Base-Base interactions energy: -406.541 where: short stacking energy: -155.054 Base-Backbone interact. energy: -0.124 local terms energy: -169.484233 where: bonds (distance) C4'-P energy: -25.552 bonds (distance) P-C4' energy: -34.363 flat angles C4'-P-C4' energy: -33.698 flat angles P-C4'-P energy: -26.230 tors. eta vs tors. theta energy: -49.642 Dist. restrs. and SS energy: 0.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -561.540694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.540694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.947861 (E_RNA) where: Base-Base interactions energy: -395.557 where: short stacking energy: -155.778 Base-Backbone interact. energy: -0.000 local terms energy: -166.390245 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -31.434 flat angles C4'-P-C4' energy: -32.281 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -47.785 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: 4 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -551.381783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.381783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.653418 (E_RNA) where: Base-Base interactions energy: -397.017 where: short stacking energy: -149.138 Base-Backbone interact. energy: -0.001 local terms energy: -154.635054 where: bonds (distance) C4'-P energy: -24.356 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -30.284 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: -48.913 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: 3 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -552.214427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.214427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.945303 (E_RNA) where: Base-Base interactions energy: -397.488 where: short stacking energy: -150.762 Base-Backbone interact. energy: -0.005 local terms energy: -157.536293 where: bonds (distance) C4'-P energy: -30.691 bonds (distance) P-C4' energy: -28.169 flat angles C4'-P-C4' energy: -31.727 flat angles P-C4'-P energy: -14.890 tors. eta vs tors. theta energy: -52.059 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.084 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -537.357561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.357561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.600266 (E_RNA) where: Base-Base interactions energy: -396.499 where: short stacking energy: -148.541 Base-Backbone interact. energy: -0.001 local terms energy: -141.100622 where: bonds (distance) C4'-P energy: -21.541 bonds (distance) P-C4' energy: -26.322 flat angles C4'-P-C4' energy: -25.823 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -46.646 Dist. restrs. and SS energy: 0.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -526.940712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.940712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.216822 (E_RNA) where: Base-Base interactions energy: -380.473 where: short stacking energy: -143.773 Base-Backbone interact. energy: -0.045 local terms energy: -146.698786 where: bonds (distance) C4'-P energy: -20.414 bonds (distance) P-C4' energy: -27.870 flat angles C4'-P-C4' energy: -27.545 flat angles P-C4'-P energy: -22.589 tors. eta vs tors. theta energy: -48.281 Dist. restrs. and SS energy: 0.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -529.208702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.208702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.567627 (E_RNA) where: Base-Base interactions energy: -386.307 where: short stacking energy: -149.634 Base-Backbone interact. energy: -0.001 local terms energy: -143.259739 where: bonds (distance) C4'-P energy: -23.087 bonds (distance) P-C4' energy: -25.270 flat angles C4'-P-C4' energy: -28.242 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -49.322 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -529.215187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.215187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.764947 (E_RNA) where: Base-Base interactions energy: -387.263 where: short stacking energy: -152.531 Base-Backbone interact. energy: -0.003 local terms energy: -142.498901 where: bonds (distance) C4'-P energy: -24.116 bonds (distance) P-C4' energy: -17.783 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -51.034 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: 10 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -449.991864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.991864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.606686 (E_RNA) where: Base-Base interactions energy: -329.997 where: short stacking energy: -115.184 Base-Backbone interact. energy: -0.010 local terms energy: -122.599786 where: bonds (distance) C4'-P energy: -15.662 bonds (distance) P-C4' energy: -16.740 flat angles C4'-P-C4' energy: -27.260 flat angles P-C4'-P energy: -25.362 tors. eta vs tors. theta energy: -37.577 Dist. restrs. and SS energy: 2.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -296.273540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.273540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.804816 (E_RNA) where: Base-Base interactions energy: -213.907 where: short stacking energy: -83.081 Base-Backbone interact. energy: -0.272 local terms energy: -104.626179 where: bonds (distance) C4'-P energy: -23.052 bonds (distance) P-C4' energy: -24.617 flat angles C4'-P-C4' energy: -28.080 flat angles P-C4'-P energy: -9.467 tors. eta vs tors. theta energy: -19.410 Dist. restrs. and SS energy: 22.531 (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: 9 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -572.774732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.774732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.942875 (E_RNA) where: Base-Base interactions energy: -404.923 where: short stacking energy: -156.986 Base-Backbone interact. energy: -0.150 local terms energy: -168.113415 where: bonds (distance) C4'-P energy: -28.900 bonds (distance) P-C4' energy: -24.957 flat angles C4'-P-C4' energy: -33.531 flat angles P-C4'-P energy: -30.098 tors. eta vs tors. theta energy: -50.627 Dist. restrs. and SS energy: 0.168 (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: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -563.578947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.578947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.000519 (E_RNA) where: Base-Base interactions energy: -404.158 where: short stacking energy: -154.917 Base-Backbone interact. energy: 0.065 local terms energy: -159.907615 where: bonds (distance) C4'-P energy: -27.497 bonds (distance) P-C4' energy: -27.453 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -22.845 tors. eta vs tors. theta energy: -49.136 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -553.851622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.851622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.294296 (E_RNA) where: Base-Base interactions energy: -396.217 where: short stacking energy: -157.212 Base-Backbone interact. energy: -0.001 local terms energy: -158.924503 where: bonds (distance) C4'-P energy: -25.203 bonds (distance) P-C4' energy: -30.031 flat angles C4'-P-C4' energy: -32.350 flat angles P-C4'-P energy: -23.886 tors. eta vs tors. theta energy: -47.455 Dist. restrs. and SS energy: 0.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.848 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -544.754625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.754625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.993468 (E_RNA) where: Base-Base interactions energy: -394.224 where: short stacking energy: -156.833 Base-Backbone interact. energy: -0.291 local terms energy: -152.831932 where: bonds (distance) C4'-P energy: -20.444 bonds (distance) P-C4' energy: -27.145 flat angles C4'-P-C4' energy: -31.079 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -51.729 Dist. restrs. and SS energy: 0.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.353 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -541.211180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.211180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.872078 (E_RNA) where: Base-Base interactions energy: -388.654 where: short stacking energy: -146.148 Base-Backbone interact. energy: -0.004 local terms energy: -153.213894 where: bonds (distance) C4'-P energy: -23.263 bonds (distance) P-C4' energy: -27.972 flat angles C4'-P-C4' energy: -33.209 flat angles P-C4'-P energy: -20.536 tors. eta vs tors. theta energy: -48.234 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: 422 Temperature: 1.150000 Total energy: -544.526928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.526928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.980640 (E_RNA) where: Base-Base interactions energy: -390.104 where: short stacking energy: -154.864 Base-Backbone interact. energy: -0.002 local terms energy: -154.874885 where: bonds (distance) C4'-P energy: -28.595 bonds (distance) P-C4' energy: -25.157 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -49.536 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -537.043586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.043586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.492665 (E_RNA) where: Base-Base interactions energy: -381.919 where: short stacking energy: -145.870 Base-Backbone interact. energy: -0.003 local terms energy: -155.997827 where: bonds (distance) C4'-P energy: -25.526 bonds (distance) P-C4' energy: -25.313 flat angles C4'-P-C4' energy: -32.725 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.427 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -527.860987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.860987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.116044 (E_RNA) where: Base-Base interactions energy: -381.437 where: short stacking energy: -143.000 Base-Backbone interact. energy: -0.003 local terms energy: -146.676270 where: bonds (distance) C4'-P energy: -26.741 bonds (distance) P-C4' energy: -28.528 flat angles C4'-P-C4' energy: -24.115 flat angles P-C4'-P energy: -16.793 tors. eta vs tors. theta energy: -50.500 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: 10 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -461.624561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.624561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.688257 (E_RNA) where: Base-Base interactions energy: -339.542 where: short stacking energy: -125.121 Base-Backbone interact. energy: 0.877 local terms energy: -126.023725 where: bonds (distance) C4'-P energy: -22.092 bonds (distance) P-C4' energy: -14.971 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -17.552 tors. eta vs tors. theta energy: -40.750 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: 2 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -297.446810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.446810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.915179 (E_RNA) where: Base-Base interactions energy: -204.810 where: short stacking energy: -85.352 Base-Backbone interact. energy: -0.057 local terms energy: -111.049115 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -16.884 flat angles C4'-P-C4' energy: -23.801 flat angles P-C4'-P energy: -17.687 tors. eta vs tors. theta energy: -24.547 Dist. restrs. and SS energy: 18.468 (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: 9 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -568.319896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.319896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.017972 (E_RNA) where: Base-Base interactions energy: -405.438 where: short stacking energy: -161.779 Base-Backbone interact. energy: -0.001 local terms energy: -163.579427 where: bonds (distance) C4'-P energy: -24.658 bonds (distance) P-C4' energy: -29.924 flat angles C4'-P-C4' energy: -36.022 flat angles P-C4'-P energy: -21.280 tors. eta vs tors. theta energy: -51.695 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: 2, replica: 4 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -565.825326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.825326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.373998 (E_RNA) where: Base-Base interactions energy: -404.619 where: short stacking energy: -157.793 Base-Backbone interact. energy: -0.001 local terms energy: -161.754707 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -26.858 flat angles C4'-P-C4' energy: -31.519 flat angles P-C4'-P energy: -25.968 tors. eta vs tors. theta energy: -50.153 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -568.204860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.204860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.439717 (E_RNA) where: Base-Base interactions energy: -409.448 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.001 local terms energy: -158.990713 where: bonds (distance) C4'-P energy: -25.767 bonds (distance) P-C4' energy: -28.327 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -49.065 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -555.530672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.530672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.723016 (E_RNA) where: Base-Base interactions energy: -403.300 where: short stacking energy: -157.591 Base-Backbone interact. energy: -0.001 local terms energy: -152.608642 where: bonds (distance) C4'-P energy: -26.111 bonds (distance) P-C4' energy: -25.774 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -20.061 tors. eta vs tors. theta energy: -50.647 Dist. restrs. and SS energy: 0.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.186 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -539.107325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.107325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.287009 (E_RNA) where: Base-Base interactions energy: -402.307 where: short stacking energy: -152.642 Base-Backbone interact. energy: -0.004 local terms energy: -136.975118 where: bonds (distance) C4'-P energy: -23.924 bonds (distance) P-C4' energy: -23.744 flat angles C4'-P-C4' energy: -26.967 flat angles P-C4'-P energy: -15.753 tors. eta vs tors. theta energy: -46.586 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -539.081524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.081524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.385598 (E_RNA) where: Base-Base interactions energy: -388.460 where: short stacking energy: -146.175 Base-Backbone interact. energy: -0.002 local terms energy: -151.126960 where: bonds (distance) C4'-P energy: -20.947 bonds (distance) P-C4' energy: -28.682 flat angles C4'-P-C4' energy: -31.773 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.203 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -528.044370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.044370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.463665 (E_RNA) where: Base-Base interactions energy: -388.492 where: short stacking energy: -150.357 Base-Backbone interact. energy: -0.001 local terms energy: -139.970104 where: bonds (distance) C4'-P energy: -19.530 bonds (distance) P-C4' energy: -23.454 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -22.310 tors. eta vs tors. theta energy: -49.847 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -526.517108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.517108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.191215 (E_RNA) where: Base-Base interactions energy: -382.956 where: short stacking energy: -145.546 Base-Backbone interact. energy: -0.007 local terms energy: -144.228619 where: bonds (distance) C4'-P energy: -18.804 bonds (distance) P-C4' energy: -28.346 flat angles C4'-P-C4' energy: -26.543 flat angles P-C4'-P energy: -23.480 tors. eta vs tors. theta energy: -47.056 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -425.601371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.601371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.609976 (E_RNA) where: Base-Base interactions energy: -328.867 where: short stacking energy: -109.131 Base-Backbone interact. energy: 1.765 local terms energy: -100.507173 where: bonds (distance) C4'-P energy: -19.426 bonds (distance) P-C4' energy: -18.155 flat angles C4'-P-C4' energy: -18.664 flat angles P-C4'-P energy: -9.651 tors. eta vs tors. theta energy: -34.612 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: 10, replica: 2 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -328.397519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.397519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.074031 (E_RNA) where: Base-Base interactions energy: -243.014 where: short stacking energy: -77.641 Base-Backbone interact. energy: 0.950 local terms energy: -94.009685 where: bonds (distance) C4'-P energy: -29.858 bonds (distance) P-C4' energy: -22.294 flat angles C4'-P-C4' energy: -11.286 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -18.150 Dist. restrs. and SS energy: 7.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -571.785841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.785841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.999936 (E_RNA) where: Base-Base interactions energy: -420.556 where: short stacking energy: -161.994 Base-Backbone interact. energy: -0.001 local terms energy: -151.443079 where: bonds (distance) C4'-P energy: -22.555 bonds (distance) P-C4' energy: -27.402 flat angles C4'-P-C4' energy: -29.398 flat angles P-C4'-P energy: -22.105 tors. eta vs tors. theta energy: -49.984 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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -566.532208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.532208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.726303 (E_RNA) where: Base-Base interactions energy: -408.239 where: short stacking energy: -158.110 Base-Backbone interact. energy: -0.019 local terms energy: -158.468426 where: bonds (distance) C4'-P energy: -24.124 bonds (distance) P-C4' energy: -30.934 flat angles C4'-P-C4' energy: -33.995 flat angles P-C4'-P energy: -19.327 tors. eta vs tors. theta energy: -50.088 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -567.803049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.803049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.002796 (E_RNA) where: Base-Base interactions energy: -413.006 where: short stacking energy: -158.811 Base-Backbone interact. energy: -0.001 local terms energy: -154.995923 where: bonds (distance) C4'-P energy: -25.638 bonds (distance) P-C4' energy: -31.289 flat angles C4'-P-C4' energy: -25.388 flat angles P-C4'-P energy: -24.504 tors. eta vs tors. theta energy: -48.177 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: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -546.427724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.427724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.502129 (E_RNA) where: Base-Base interactions energy: -396.110 where: short stacking energy: -156.539 Base-Backbone interact. energy: -0.001 local terms energy: -152.362963 where: bonds (distance) C4'-P energy: -27.517 bonds (distance) P-C4' energy: -28.625 flat angles C4'-P-C4' energy: -31.690 flat angles P-C4'-P energy: -15.671 tors. eta vs tors. theta energy: -48.859 Dist. restrs. and SS energy: 0.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.972 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -538.264537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.264537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.062286 (E_RNA) where: Base-Base interactions energy: -388.463 where: short stacking energy: -146.878 Base-Backbone interact. energy: -0.012 local terms energy: -150.587644 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -28.224 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -14.812 tors. eta vs tors. theta energy: -48.554 Dist. restrs. and SS energy: 0.798 (S_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: 424 Temperature: 1.150000 Total energy: -520.890450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.890450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.119637 (E_RNA) where: Base-Base interactions energy: -390.318 where: short stacking energy: -145.773 Base-Backbone interact. energy: -0.003 local terms energy: -130.798399 where: bonds (distance) C4'-P energy: -21.155 bonds (distance) P-C4' energy: -15.674 flat angles C4'-P-C4' energy: -24.605 flat angles P-C4'-P energy: -21.205 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -533.351004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.351004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.936789 (E_RNA) where: Base-Base interactions energy: -383.619 where: short stacking energy: -147.720 Base-Backbone interact. energy: -0.001 local terms energy: -151.316937 where: bonds (distance) C4'-P energy: -26.531 bonds (distance) P-C4' energy: -29.026 flat angles C4'-P-C4' energy: -27.213 flat angles P-C4'-P energy: -21.032 tors. eta vs tors. theta energy: -47.514 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -514.698262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.698262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.048121 (E_RNA) where: Base-Base interactions energy: -370.953 where: short stacking energy: -136.014 Base-Backbone interact. energy: -0.225 local terms energy: -143.869915 where: bonds (distance) C4'-P energy: -12.489 bonds (distance) P-C4' energy: -28.302 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -22.538 tors. eta vs tors. theta energy: -49.305 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: 9, replica: 10 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -459.089766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.089766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.380531 (E_RNA) where: Base-Base interactions energy: -322.230 where: short stacking energy: -111.980 Base-Backbone interact. energy: -0.170 local terms energy: -142.979619 where: bonds (distance) C4'-P energy: -27.607 bonds (distance) P-C4' energy: -27.876 flat angles C4'-P-C4' energy: -27.478 flat angles P-C4'-P energy: -22.040 tors. eta vs tors. theta energy: -37.979 Dist. restrs. and SS energy: 6.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -347.583305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.583305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.972860 (E_RNA) where: Base-Base interactions energy: -259.002 where: short stacking energy: -78.690 Base-Backbone interact. energy: 0.830 local terms energy: -96.490612 where: bonds (distance) C4'-P energy: -26.103 bonds (distance) P-C4' energy: -20.534 flat angles C4'-P-C4' energy: -23.235 flat angles P-C4'-P energy: -4.005 tors. eta vs tors. theta energy: -22.614 Dist. restrs. and SS energy: 6.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.689 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -564.931543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.931543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.061365 (E_RNA) where: Base-Base interactions energy: -404.616 where: short stacking energy: -159.222 Base-Backbone interact. energy: -0.002 local terms energy: -161.716882 where: bonds (distance) C4'-P energy: -22.335 bonds (distance) P-C4' energy: -28.811 flat angles C4'-P-C4' energy: -32.550 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -50.402 Dist. restrs. and SS energy: 0.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.274 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -565.282382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.282382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.764103 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -157.817 Base-Backbone interact. energy: -0.157 local terms energy: -161.682097 where: bonds (distance) C4'-P energy: -27.948 bonds (distance) P-C4' energy: -23.824 flat angles C4'-P-C4' energy: -32.433 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -50.105 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -560.641784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.641784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.876120 (E_RNA) where: Base-Base interactions energy: -400.404 where: short stacking energy: -151.050 Base-Backbone interact. energy: -0.002 local terms energy: -160.470746 where: bonds (distance) C4'-P energy: -28.513 bonds (distance) P-C4' energy: -24.010 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -48.957 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: 425 Temperature: 1.050000 Total energy: -545.299198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.299198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.693362 (E_RNA) where: Base-Base interactions energy: -393.769 where: short stacking energy: -147.682 Base-Backbone interact. energy: -0.171 local terms energy: -151.753376 where: bonds (distance) C4'-P energy: -22.049 bonds (distance) P-C4' energy: -28.818 flat angles C4'-P-C4' energy: -28.018 flat angles P-C4'-P energy: -24.232 tors. eta vs tors. theta energy: -48.637 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -542.370687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.370687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.978496 (E_RNA) where: Base-Base interactions energy: -385.101 where: short stacking energy: -143.553 Base-Backbone interact. energy: -0.292 local terms energy: -158.596526 where: bonds (distance) C4'-P energy: -25.419 bonds (distance) P-C4' energy: -29.318 flat angles C4'-P-C4' energy: -32.351 flat angles P-C4'-P energy: -22.886 tors. eta vs tors. theta energy: -48.623 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.012 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -539.924373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.924373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.091194 (E_RNA) where: Base-Base interactions energy: -380.170 where: short stacking energy: -141.680 Base-Backbone interact. energy: -0.003 local terms energy: -159.918440 where: bonds (distance) C4'-P energy: -30.163 bonds (distance) P-C4' energy: -25.583 flat angles C4'-P-C4' energy: -29.552 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -51.634 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: 7, replica: 1 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -515.953031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.953031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.336500 (E_RNA) where: Base-Base interactions energy: -375.152 where: short stacking energy: -140.980 Base-Backbone interact. energy: -0.001 local terms energy: -141.183031 where: bonds (distance) C4'-P energy: -25.307 bonds (distance) P-C4' energy: -25.094 flat angles C4'-P-C4' energy: -26.784 flat angles P-C4'-P energy: -18.604 tors. eta vs tors. theta energy: -45.394 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -521.125051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.125051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.542239 (E_RNA) where: Base-Base interactions energy: -373.825 where: short stacking energy: -135.833 Base-Backbone interact. energy: -0.006 local terms energy: -147.711222 where: bonds (distance) C4'-P energy: -25.248 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -28.426 flat angles P-C4'-P energy: -14.936 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -437.709482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.709482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.585850 (E_RNA) where: Base-Base interactions energy: -318.722 where: short stacking energy: -112.714 Base-Backbone interact. energy: -0.015 local terms energy: -120.849082 where: bonds (distance) C4'-P energy: -30.303 bonds (distance) P-C4' energy: -20.727 flat angles C4'-P-C4' energy: -21.938 flat angles P-C4'-P energy: -16.359 tors. eta vs tors. theta energy: -31.522 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: 10, replica: 2 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -361.641295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.641295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.098594 (E_RNA) where: Base-Base interactions energy: -256.419 where: short stacking energy: -86.972 Base-Backbone interact. energy: 0.193 local terms energy: -108.872466 where: bonds (distance) C4'-P energy: -21.396 bonds (distance) P-C4' energy: -25.886 flat angles C4'-P-C4' energy: -27.846 flat angles P-C4'-P energy: -10.195 tors. eta vs tors. theta energy: -23.550 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: 1, replica: 9 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -568.861808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.861808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.138179 (E_RNA) where: Base-Base interactions energy: -404.073 where: short stacking energy: -153.062 Base-Backbone interact. energy: -0.001 local terms energy: -165.065082 where: bonds (distance) C4'-P energy: -22.029 bonds (distance) P-C4' energy: -31.709 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -27.688 tors. eta vs tors. theta energy: -49.333 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: 4 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -560.461306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.461306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.531111 (E_RNA) where: Base-Base interactions energy: -408.947 where: short stacking energy: -157.530 Base-Backbone interact. energy: -0.002 local terms energy: -152.897165 where: bonds (distance) C4'-P energy: -20.084 bonds (distance) P-C4' energy: -24.073 flat angles C4'-P-C4' energy: -31.148 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -50.543 Dist. restrs. and SS energy: 0.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.314 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -556.606463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.606463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.853468 (E_RNA) where: Base-Base interactions energy: -394.259 where: short stacking energy: -151.258 Base-Backbone interact. energy: -0.501 local terms energy: -163.547655 where: bonds (distance) C4'-P energy: -24.342 bonds (distance) P-C4' energy: -28.857 flat angles C4'-P-C4' energy: -35.938 flat angles P-C4'-P energy: -22.160 tors. eta vs tors. theta energy: -52.251 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.454 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -545.746175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.746175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.974609 (E_RNA) where: Base-Base interactions energy: -396.085 where: short stacking energy: -157.590 Base-Backbone interact. energy: -0.001 local terms energy: -149.888544 where: bonds (distance) C4'-P energy: -27.189 bonds (distance) P-C4' energy: -21.789 flat angles C4'-P-C4' energy: -33.593 flat angles P-C4'-P energy: -17.845 tors. eta vs tors. theta energy: -49.473 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -541.797280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.797280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.836374 (E_RNA) where: Base-Base interactions energy: -387.116 where: short stacking energy: -150.779 Base-Backbone interact. energy: -0.047 local terms energy: -154.672569 where: bonds (distance) C4'-P energy: -23.738 bonds (distance) P-C4' energy: -26.665 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -22.061 tors. eta vs tors. theta energy: -50.217 Dist. restrs. and SS energy: 0.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -534.013866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.013866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.426109 (E_RNA) where: Base-Base interactions energy: -391.023 where: short stacking energy: -146.461 Base-Backbone interact. energy: -0.253 local terms energy: -145.343201 where: bonds (distance) C4'-P energy: -21.626 bonds (distance) P-C4' energy: -19.560 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -47.648 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.193 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -512.767285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.767285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.975689 (E_RNA) where: Base-Base interactions energy: -376.508 where: short stacking energy: -145.646 Base-Backbone interact. energy: -0.032 local terms energy: -136.436091 where: bonds (distance) C4'-P energy: -23.801 bonds (distance) P-C4' energy: -22.587 flat angles C4'-P-C4' energy: -25.442 flat angles P-C4'-P energy: -16.751 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 0.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -515.088070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.088070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.440446 (E_RNA) where: Base-Base interactions energy: -379.912 where: short stacking energy: -141.020 Base-Backbone interact. energy: -0.002 local terms energy: -135.526315 where: bonds (distance) C4'-P energy: -19.009 bonds (distance) P-C4' energy: -24.767 flat angles C4'-P-C4' energy: -23.889 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: -46.017 Dist. restrs. and SS energy: 0.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -438.536407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.536407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.756979 (E_RNA) where: Base-Base interactions energy: -313.512 where: short stacking energy: -114.665 Base-Backbone interact. energy: 0.750 local terms energy: -128.995612 where: bonds (distance) C4'-P energy: -28.515 bonds (distance) P-C4' energy: -24.147 flat angles C4'-P-C4' energy: -27.108 flat angles P-C4'-P energy: -17.892 tors. eta vs tors. theta energy: -31.333 Dist. restrs. and SS energy: 3.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -368.204257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.204257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.136992 (E_RNA) where: Base-Base interactions energy: -278.290 where: short stacking energy: -97.384 Base-Backbone interact. energy: 2.010 local terms energy: -100.857186 where: bonds (distance) C4'-P energy: -11.592 bonds (distance) P-C4' energy: -22.050 flat angles C4'-P-C4' energy: -27.022 flat angles P-C4'-P energy: -9.124 tors. eta vs tors. theta energy: -31.069 Dist. restrs. and SS energy: 8.933 (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: 9 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -570.023187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.023187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.204051 (E_RNA) where: Base-Base interactions energy: -407.414 where: short stacking energy: -159.468 Base-Backbone interact. energy: -0.001 local terms energy: -162.789484 where: bonds (distance) C4'-P energy: -25.984 bonds (distance) P-C4' energy: -28.303 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -50.928 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: 5 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -564.759224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.759224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.978017 (E_RNA) where: Base-Base interactions energy: -404.119 where: short stacking energy: -157.885 Base-Backbone interact. energy: -0.002 local terms energy: -163.584796 where: bonds (distance) C4'-P energy: -28.789 bonds (distance) P-C4' energy: -27.065 flat angles C4'-P-C4' energy: -35.091 flat angles P-C4'-P energy: -21.682 tors. eta vs tors. theta energy: -50.958 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.728 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -555.829512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.829512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.137089 (E_RNA) where: Base-Base interactions energy: -402.059 where: short stacking energy: -161.861 Base-Backbone interact. energy: -0.000 local terms energy: -154.077360 where: bonds (distance) C4'-P energy: -20.765 bonds (distance) P-C4' energy: -28.211 flat angles C4'-P-C4' energy: -32.885 flat angles P-C4'-P energy: -22.442 tors. eta vs tors. theta energy: -49.773 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -552.135821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.135821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.186603 (E_RNA) where: Base-Base interactions energy: -399.808 where: short stacking energy: -157.074 Base-Backbone interact. energy: -0.001 local terms energy: -155.229817 where: bonds (distance) C4'-P energy: -25.387 bonds (distance) P-C4' energy: -24.893 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.821 tors. eta vs tors. theta energy: -51.027 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.852 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -549.300474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.300474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.622644 (E_RNA) where: Base-Base interactions energy: -400.943 where: short stacking energy: -152.943 Base-Backbone interact. energy: -0.001 local terms energy: -148.678727 where: bonds (distance) C4'-P energy: -26.198 bonds (distance) P-C4' energy: -23.724 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -18.345 tors. eta vs tors. theta energy: -51.156 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: 427 Temperature: 1.150000 Total energy: -531.494738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.494738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.012713 (E_RNA) where: Base-Base interactions energy: -386.401 where: short stacking energy: -143.013 Base-Backbone interact. energy: 1.295 local terms energy: -147.008538 where: bonds (distance) C4'-P energy: -26.154 bonds (distance) P-C4' energy: -23.920 flat angles C4'-P-C4' energy: -26.892 flat angles P-C4'-P energy: -24.829 tors. eta vs tors. theta energy: -45.214 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.102 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -520.816496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.816496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.069778 (E_RNA) where: Base-Base interactions energy: -377.697 where: short stacking energy: -144.924 Base-Backbone interact. energy: -0.280 local terms energy: -143.092479 where: bonds (distance) C4'-P energy: -23.687 bonds (distance) P-C4' energy: -23.286 flat angles C4'-P-C4' energy: -27.780 flat angles P-C4'-P energy: -18.478 tors. eta vs tors. theta energy: -49.862 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: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -525.949999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.949999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.434918 (E_RNA) where: Base-Base interactions energy: -385.724 where: short stacking energy: -146.054 Base-Backbone interact. energy: -0.004 local terms energy: -140.707019 where: bonds (distance) C4'-P energy: -11.332 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -28.019 flat angles P-C4'-P energy: -24.614 tors. eta vs tors. theta energy: -49.199 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -432.961101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.961101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.663158 (E_RNA) where: Base-Base interactions energy: -331.350 where: short stacking energy: -113.094 Base-Backbone interact. energy: -0.325 local terms energy: -106.988075 where: bonds (distance) C4'-P energy: -20.695 bonds (distance) P-C4' energy: -18.201 flat angles C4'-P-C4' energy: -20.610 flat angles P-C4'-P energy: -17.747 tors. eta vs tors. theta energy: -29.735 Dist. restrs. and SS energy: 5.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -396.912548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.912548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.095192 (E_RNA) where: Base-Base interactions energy: -279.906 where: short stacking energy: -101.493 Base-Backbone interact. energy: 0.096 local terms energy: -126.284938 where: bonds (distance) C4'-P energy: -23.329 bonds (distance) P-C4' energy: -22.687 flat angles C4'-P-C4' energy: -25.639 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: -32.219 Dist. restrs. and SS energy: 9.183 (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: 5 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -572.887481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.887481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.475757 (E_RNA) where: Base-Base interactions energy: -406.155 where: short stacking energy: -157.211 Base-Backbone interact. energy: -0.001 local terms energy: -167.319293 where: bonds (distance) C4'-P energy: -27.523 bonds (distance) P-C4' energy: -30.144 flat angles C4'-P-C4' energy: -33.221 flat angles P-C4'-P energy: -25.450 tors. eta vs tors. theta energy: -50.982 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: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -560.504569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.504569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.778114 (E_RNA) where: Base-Base interactions energy: -392.294 where: short stacking energy: -145.288 Base-Backbone interact. energy: -0.002 local terms energy: -168.482273 where: bonds (distance) C4'-P energy: -29.826 bonds (distance) P-C4' energy: -29.115 flat angles C4'-P-C4' energy: -30.606 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -50.825 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -552.135967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.135967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.741604 (E_RNA) where: Base-Base interactions energy: -399.109 where: short stacking energy: -157.444 Base-Backbone interact. energy: 2.457 local terms energy: -156.089866 where: bonds (distance) C4'-P energy: -31.353 bonds (distance) P-C4' energy: -25.652 flat angles C4'-P-C4' energy: -30.986 flat angles P-C4'-P energy: -18.929 tors. eta vs tors. theta energy: -49.169 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: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -555.385956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.385956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.591796 (E_RNA) where: Base-Base interactions energy: -399.337 where: short stacking energy: -154.261 Base-Backbone interact. energy: -0.001 local terms energy: -156.253695 where: bonds (distance) C4'-P energy: -22.609 bonds (distance) P-C4' energy: -25.793 flat angles C4'-P-C4' energy: -28.876 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -49.502 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -548.333131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.333131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.887222 (E_RNA) where: Base-Base interactions energy: -398.272 where: short stacking energy: -154.863 Base-Backbone interact. energy: -0.004 local terms energy: -150.611797 where: bonds (distance) C4'-P energy: -23.501 bonds (distance) P-C4' energy: -24.352 flat angles C4'-P-C4' energy: -30.688 flat angles P-C4'-P energy: -23.265 tors. eta vs tors. theta energy: -48.806 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -526.702337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.702337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.161530 (E_RNA) where: Base-Base interactions energy: -383.400 where: short stacking energy: -145.977 Base-Backbone interact. energy: -0.009 local terms energy: -143.952843 where: bonds (distance) C4'-P energy: -30.978 bonds (distance) P-C4' energy: -27.158 flat angles C4'-P-C4' energy: -23.216 flat angles P-C4'-P energy: -14.624 tors. eta vs tors. theta energy: -47.977 Dist. restrs. and SS energy: 0.459 (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: 1 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -528.239448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.239448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.062327 (E_RNA) where: Base-Base interactions energy: -371.113 where: short stacking energy: -147.199 Base-Backbone interact. energy: -0.001 local terms energy: -157.948203 where: bonds (distance) C4'-P energy: -23.737 bonds (distance) P-C4' energy: -32.533 flat angles C4'-P-C4' energy: -30.538 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -50.246 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: 8, replica: 6 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -519.031002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.031002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.142269 (E_RNA) where: Base-Base interactions energy: -373.205 where: short stacking energy: -142.512 Base-Backbone interact. energy: -0.002 local terms energy: -146.934763 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -21.390 flat angles C4'-P-C4' energy: -30.979 flat angles P-C4'-P energy: -19.639 tors. eta vs tors. theta energy: -48.986 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: 9, replica: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -433.742005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -433.742005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.247037 (E_RNA) where: Base-Base interactions energy: -315.985 where: short stacking energy: -116.725 Base-Backbone interact. energy: 0.309 local terms energy: -124.570795 where: bonds (distance) C4'-P energy: -24.365 bonds (distance) P-C4' energy: -22.526 flat angles C4'-P-C4' energy: -24.629 flat angles P-C4'-P energy: -16.571 tors. eta vs tors. theta energy: -36.481 Dist. restrs. and SS energy: 6.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -381.654367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.654367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.052133 (E_RNA) where: Base-Base interactions energy: -277.407 where: short stacking energy: -106.352 Base-Backbone interact. energy: -0.065 local terms energy: -113.579553 where: bonds (distance) C4'-P energy: -17.259 bonds (distance) P-C4' energy: -25.072 flat angles C4'-P-C4' energy: -25.065 flat angles P-C4'-P energy: -16.831 tors. eta vs tors. theta energy: -29.353 Dist. restrs. and SS energy: 9.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -568.326865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.326865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.400118 (E_RNA) where: Base-Base interactions energy: -406.294 where: short stacking energy: -160.883 Base-Backbone interact. energy: -0.001 local terms energy: -163.513115 where: bonds (distance) C4'-P energy: -28.214 bonds (distance) P-C4' energy: -30.779 flat angles C4'-P-C4' energy: -30.489 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.408 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -566.495362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.495362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.817049 (E_RNA) where: Base-Base interactions energy: -397.118 where: short stacking energy: -152.030 Base-Backbone interact. energy: -0.001 local terms energy: -169.698117 where: bonds (distance) C4'-P energy: -30.926 bonds (distance) P-C4' energy: -30.538 flat angles C4'-P-C4' energy: -30.199 flat angles P-C4'-P energy: -27.611 tors. eta vs tors. theta energy: -50.424 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -554.245499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.245499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.833373 (E_RNA) where: Base-Base interactions energy: -393.368 where: short stacking energy: -155.822 Base-Backbone interact. energy: -0.001 local terms energy: -161.463758 where: bonds (distance) C4'-P energy: -23.314 bonds (distance) P-C4' energy: -30.452 flat angles C4'-P-C4' energy: -27.759 flat angles P-C4'-P energy: -27.372 tors. eta vs tors. theta energy: -52.566 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -554.422448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.422448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.581185 (E_RNA) where: Base-Base interactions energy: -399.070 where: short stacking energy: -155.356 Base-Backbone interact. energy: -0.001 local terms energy: -155.509932 where: bonds (distance) C4'-P energy: -23.527 bonds (distance) P-C4' energy: -28.032 flat angles C4'-P-C4' energy: -32.018 flat angles P-C4'-P energy: -19.348 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 0.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -535.324109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.324109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.925778 (E_RNA) where: Base-Base interactions energy: -391.401 where: short stacking energy: -148.769 Base-Backbone interact. energy: -0.002 local terms energy: -144.522212 where: bonds (distance) C4'-P energy: -23.362 bonds (distance) P-C4' energy: -25.439 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -19.771 tors. eta vs tors. theta energy: -48.474 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: 6, replica: 1 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -541.650863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.650863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.255488 (E_RNA) where: Base-Base interactions energy: -391.180 where: short stacking energy: -149.990 Base-Backbone interact. energy: -0.001 local terms energy: -151.074910 where: bonds (distance) C4'-P energy: -23.643 bonds (distance) P-C4' energy: -22.902 flat angles C4'-P-C4' energy: -31.944 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -523.970566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.970566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.397025 (E_RNA) where: Base-Base interactions energy: -378.381 where: short stacking energy: -148.910 Base-Backbone interact. energy: -0.008 local terms energy: -146.007652 where: bonds (distance) C4'-P energy: -26.223 bonds (distance) P-C4' energy: -21.210 flat angles C4'-P-C4' energy: -24.424 flat angles P-C4'-P energy: -23.765 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -531.666589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.666589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.476203 (E_RNA) where: Base-Base interactions energy: -382.738 where: short stacking energy: -148.168 Base-Backbone interact. energy: -0.004 local terms energy: -149.975032 where: bonds (distance) C4'-P energy: -22.141 bonds (distance) P-C4' energy: -28.069 flat angles C4'-P-C4' energy: -27.776 flat angles P-C4'-P energy: -21.515 tors. eta vs tors. theta energy: -50.474 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -440.752186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.752186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.971782 (E_RNA) where: Base-Base interactions energy: -313.348 where: short stacking energy: -114.712 Base-Backbone interact. energy: 2.283 local terms energy: -134.906961 where: bonds (distance) C4'-P energy: -21.705 bonds (distance) P-C4' energy: -27.805 flat angles C4'-P-C4' energy: -23.597 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -37.561 Dist. restrs. and SS energy: 5.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -373.202526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.202526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.714150 (E_RNA) where: Base-Base interactions energy: -265.839 where: short stacking energy: -89.425 Base-Backbone interact. energy: 0.034 local terms energy: -115.908802 where: bonds (distance) C4'-P energy: -24.698 bonds (distance) P-C4' energy: -23.262 flat angles C4'-P-C4' energy: -24.908 flat angles P-C4'-P energy: -17.147 tors. eta vs tors. theta energy: -25.894 Dist. restrs. and SS energy: 8.512 (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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -568.537001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.537001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.805746 (E_RNA) where: Base-Base interactions energy: -404.355 where: short stacking energy: -152.542 Base-Backbone interact. energy: -0.280 local terms energy: -164.170975 where: bonds (distance) C4'-P energy: -25.774 bonds (distance) P-C4' energy: -28.354 flat angles C4'-P-C4' energy: -33.277 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -49.727 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -563.222850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.222850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.606077 (E_RNA) where: Base-Base interactions energy: -402.473 where: short stacking energy: -159.706 Base-Backbone interact. energy: -0.243 local terms energy: -160.890037 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -32.904 flat angles C4'-P-C4' energy: -31.098 flat angles P-C4'-P energy: -23.503 tors. eta vs tors. theta energy: -50.842 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -559.538920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.538920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.825943 (E_RNA) where: Base-Base interactions energy: -404.211 where: short stacking energy: -161.910 Base-Backbone interact. energy: -0.005 local terms energy: -155.609608 where: bonds (distance) C4'-P energy: -26.745 bonds (distance) P-C4' energy: -25.730 flat angles C4'-P-C4' energy: -31.332 flat angles P-C4'-P energy: -20.583 tors. eta vs tors. theta energy: -51.220 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: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -540.517484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.517484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.239937 (E_RNA) where: Base-Base interactions energy: -394.280 where: short stacking energy: -151.931 Base-Backbone interact. energy: -0.004 local terms energy: -146.955406 where: bonds (distance) C4'-P energy: -23.221 bonds (distance) P-C4' energy: -23.345 flat angles C4'-P-C4' energy: -29.886 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -49.468 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: 1 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -548.914634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.914634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.658757 (E_RNA) where: Base-Base interactions energy: -398.173 where: short stacking energy: -154.685 Base-Backbone interact. energy: -0.006 local terms energy: -151.479673 where: bonds (distance) C4'-P energy: -23.419 bonds (distance) P-C4' energy: -25.637 flat angles C4'-P-C4' energy: -32.313 flat angles P-C4'-P energy: -22.405 tors. eta vs tors. theta energy: -47.705 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: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -523.180465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.180465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.926749 (E_RNA) where: Base-Base interactions energy: -386.668 where: short stacking energy: -145.669 Base-Backbone interact. energy: -0.045 local terms energy: -137.213848 where: bonds (distance) C4'-P energy: -16.284 bonds (distance) P-C4' energy: -20.039 flat angles C4'-P-C4' energy: -32.322 flat angles P-C4'-P energy: -21.494 tors. eta vs tors. theta energy: -47.075 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -528.232070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.232070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.102281 (E_RNA) where: Base-Base interactions energy: -393.933 where: short stacking energy: -153.075 Base-Backbone interact. energy: -0.004 local terms energy: -135.165532 where: bonds (distance) C4'-P energy: -28.284 bonds (distance) P-C4' energy: -15.097 flat angles C4'-P-C4' energy: -27.229 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -46.774 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: 8, replica: 3 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -516.128440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.128440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.703860 (E_RNA) where: Base-Base interactions energy: -376.935 where: short stacking energy: -151.308 Base-Backbone interact. energy: -0.010 local terms energy: -140.849828 where: bonds (distance) C4'-P energy: -16.835 bonds (distance) P-C4' energy: -29.552 flat angles C4'-P-C4' energy: -26.567 flat angles P-C4'-P energy: -18.007 tors. eta vs tors. theta energy: -49.888 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.091 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -461.450214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.450214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.659685 (E_RNA) where: Base-Base interactions energy: -343.066 where: short stacking energy: -124.645 Base-Backbone interact. energy: -0.294 local terms energy: -121.299694 where: bonds (distance) C4'-P energy: -13.710 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -22.090 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -33.944 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: 2 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -374.535165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.535165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.332073 (E_RNA) where: Base-Base interactions energy: -265.608 where: short stacking energy: -91.811 Base-Backbone interact. energy: 0.812 local terms energy: -115.823946 where: bonds (distance) C4'-P energy: -21.747 bonds (distance) P-C4' energy: -22.287 flat angles C4'-P-C4' energy: -28.017 flat angles P-C4'-P energy: -15.975 tors. eta vs tors. theta energy: -27.797 Dist. restrs. and SS energy: 5.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.288 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -573.957482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.957482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.098316 (E_RNA) where: Base-Base interactions energy: -409.433 where: short stacking energy: -158.747 Base-Backbone interact. energy: -0.000 local terms energy: -164.664669 where: bonds (distance) C4'-P energy: -31.025 bonds (distance) P-C4' energy: -26.810 flat angles C4'-P-C4' energy: -34.301 flat angles P-C4'-P energy: -23.009 tors. eta vs tors. theta energy: -49.520 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: 431 Temperature: 0.950000 Total energy: -568.758634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.758634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.129113 (E_RNA) where: Base-Base interactions energy: -398.118 where: short stacking energy: -154.929 Base-Backbone interact. energy: -0.001 local terms energy: -171.010223 where: bonds (distance) C4'-P energy: -30.528 bonds (distance) P-C4' energy: -27.659 flat angles C4'-P-C4' energy: -34.355 flat angles P-C4'-P energy: -26.550 tors. eta vs tors. theta energy: -51.918 Dist. restrs. and SS energy: 0.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -556.976069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.976069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.249031 (E_RNA) where: Base-Base interactions energy: -397.899 where: short stacking energy: -144.493 Base-Backbone interact. energy: -0.009 local terms energy: -159.341667 where: bonds (distance) C4'-P energy: -28.182 bonds (distance) P-C4' energy: -27.472 flat angles C4'-P-C4' energy: -31.248 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -49.446 Dist. restrs. and SS energy: 0.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -549.571959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.571959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.836116 (E_RNA) where: Base-Base interactions energy: -393.771 where: short stacking energy: -146.455 Base-Backbone interact. energy: -0.007 local terms energy: -156.111568 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -25.617 flat angles C4'-P-C4' energy: -29.155 flat angles P-C4'-P energy: -22.351 tors. eta vs tors. theta energy: -49.258 Dist. restrs. and SS energy: 0.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.053 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -539.930241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.930241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.286681 (E_RNA) where: Base-Base interactions energy: -397.087 where: short stacking energy: -153.387 Base-Backbone interact. energy: -0.002 local terms energy: -143.198061 where: bonds (distance) C4'-P energy: -16.957 bonds (distance) P-C4' energy: -21.634 flat angles C4'-P-C4' energy: -32.848 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -49.590 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: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -534.502957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.502957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.609736 (E_RNA) where: Base-Base interactions energy: -393.136 where: short stacking energy: -150.044 Base-Backbone interact. energy: -0.242 local terms energy: -141.546201 where: bonds (distance) C4'-P energy: -25.751 bonds (distance) P-C4' energy: -19.646 flat angles C4'-P-C4' energy: -28.042 flat angles P-C4'-P energy: -18.883 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.314 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -519.384794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.384794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.590893 (E_RNA) where: Base-Base interactions energy: -377.050 where: short stacking energy: -141.617 Base-Backbone interact. energy: -0.001 local terms energy: -142.539631 where: bonds (distance) C4'-P energy: -21.983 bonds (distance) P-C4' energy: -25.538 flat angles C4'-P-C4' energy: -30.476 flat angles P-C4'-P energy: -18.980 tors. eta vs tors. theta energy: -45.563 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: 3 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -507.006654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.006654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.710424 (E_RNA) where: Base-Base interactions energy: -370.874 where: short stacking energy: -136.148 Base-Backbone interact. energy: -0.011 local terms energy: -136.899017 where: bonds (distance) C4'-P energy: -22.603 bonds (distance) P-C4' energy: -21.351 flat angles C4'-P-C4' energy: -22.316 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -48.026 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.073 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -445.974055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.974055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.008563 (E_RNA) where: Base-Base interactions energy: -328.968 where: short stacking energy: -119.999 Base-Backbone interact. energy: 1.739 local terms energy: -119.780100 where: bonds (distance) C4'-P energy: -23.154 bonds (distance) P-C4' energy: -20.119 flat angles C4'-P-C4' energy: -21.189 flat angles P-C4'-P energy: -18.243 tors. eta vs tors. theta energy: -37.075 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -350.231873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.231873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.611093 (E_RNA) where: Base-Base interactions energy: -263.903 where: short stacking energy: -79.608 Base-Backbone interact. energy: -1.235 local terms energy: -93.548229 where: bonds (distance) C4'-P energy: -13.019 bonds (distance) P-C4' energy: -26.197 flat angles C4'-P-C4' energy: -19.052 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -23.522 Dist. restrs. and SS energy: 7.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.076 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -570.671291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.671291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.816598 (E_RNA) where: Base-Base interactions energy: -397.592 where: short stacking energy: -152.339 Base-Backbone interact. energy: -0.002 local terms energy: -173.221845 where: bonds (distance) C4'-P energy: -31.536 bonds (distance) P-C4' energy: -29.058 flat angles C4'-P-C4' energy: -33.928 flat angles P-C4'-P energy: -26.182 tors. eta vs tors. theta energy: -52.517 Dist. restrs. and SS energy: 0.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -556.291186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.291186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.616789 (E_RNA) where: Base-Base interactions energy: -394.072 where: short stacking energy: -142.345 Base-Backbone interact. energy: -0.592 local terms energy: -161.952882 where: bonds (distance) C4'-P energy: -24.773 bonds (distance) P-C4' energy: -29.611 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -48.956 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -545.722722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.722722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.988200 (E_RNA) where: Base-Base interactions energy: -404.390 where: short stacking energy: -158.195 Base-Backbone interact. energy: -0.029 local terms energy: -141.569121 where: bonds (distance) C4'-P energy: -22.998 bonds (distance) P-C4' energy: -22.714 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -19.804 tors. eta vs tors. theta energy: -49.553 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: 7 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -539.797377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.797377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.001713 (E_RNA) where: Base-Base interactions energy: -396.253 where: short stacking energy: -153.557 Base-Backbone interact. energy: -0.157 local terms energy: -143.592241 where: bonds (distance) C4'-P energy: -29.237 bonds (distance) P-C4' energy: -14.215 flat angles C4'-P-C4' energy: -30.366 flat angles P-C4'-P energy: -23.632 tors. eta vs tors. theta energy: -46.141 Dist. restrs. and SS energy: 0.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -544.287771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.287771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.957234 (E_RNA) where: Base-Base interactions energy: -382.809 where: short stacking energy: -146.718 Base-Backbone interact. energy: -0.002 local terms energy: -162.146890 where: bonds (distance) C4'-P energy: -28.832 bonds (distance) P-C4' energy: -31.114 flat angles C4'-P-C4' energy: -28.442 flat angles P-C4'-P energy: -22.920 tors. eta vs tors. theta energy: -50.839 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -547.170541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.170541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.116507 (E_RNA) where: Base-Base interactions energy: -390.917 where: short stacking energy: -144.641 Base-Backbone interact. energy: -0.408 local terms energy: -157.173604 where: bonds (distance) C4'-P energy: -27.887 bonds (distance) P-C4' energy: -25.830 flat angles C4'-P-C4' energy: -27.650 flat angles P-C4'-P energy: -26.138 tors. eta vs tors. theta energy: -49.669 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -512.831772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.831772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.522930 (E_RNA) where: Base-Base interactions energy: -373.378 where: short stacking energy: -138.953 Base-Backbone interact. energy: -0.003 local terms energy: -140.142143 where: bonds (distance) C4'-P energy: -12.129 bonds (distance) P-C4' energy: -27.913 flat angles C4'-P-C4' energy: -28.864 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -48.313 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -518.151573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.151573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.639275 (E_RNA) where: Base-Base interactions energy: -380.472 where: short stacking energy: -144.956 Base-Backbone interact. energy: -0.008 local terms energy: -138.159933 where: bonds (distance) C4'-P energy: -26.150 bonds (distance) P-C4' energy: -22.812 flat angles C4'-P-C4' energy: -23.273 flat angles P-C4'-P energy: -19.229 tors. eta vs tors. theta energy: -46.696 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: 9, replica: 10 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -439.982950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.982950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.040787 (E_RNA) where: Base-Base interactions energy: -333.466 where: short stacking energy: -119.452 Base-Backbone interact. energy: 0.825 local terms energy: -112.399970 where: bonds (distance) C4'-P energy: -21.246 bonds (distance) P-C4' energy: -13.007 flat angles C4'-P-C4' energy: -19.646 flat angles P-C4'-P energy: -20.063 tors. eta vs tors. theta energy: -38.438 Dist. restrs. and SS energy: 5.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -361.329635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.329635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.786567 (E_RNA) where: Base-Base interactions energy: -263.346 where: short stacking energy: -99.268 Base-Backbone interact. energy: -0.235 local terms energy: -112.028705 where: bonds (distance) C4'-P energy: -17.814 bonds (distance) P-C4' energy: -26.939 flat angles C4'-P-C4' energy: -28.449 flat angles P-C4'-P energy: -12.322 tors. eta vs tors. theta energy: -26.505 Dist. restrs. and SS energy: 12.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.823 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -572.440043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.440043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.523504 (E_RNA) where: Base-Base interactions energy: -412.649 where: short stacking energy: -160.574 Base-Backbone interact. energy: -0.003 local terms energy: -159.871366 where: bonds (distance) C4'-P energy: -33.409 bonds (distance) P-C4' energy: -19.750 flat angles C4'-P-C4' energy: -32.932 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -49.488 Dist. restrs. and SS energy: 0.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -558.652285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.652285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.187297 (E_RNA) where: Base-Base interactions energy: -400.080 where: short stacking energy: -158.713 Base-Backbone interact. energy: -0.023 local terms energy: -159.083887 where: bonds (distance) C4'-P energy: -28.560 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -21.586 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -552.500068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.500068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.804151 (E_RNA) where: Base-Base interactions energy: -402.540 where: short stacking energy: -152.924 Base-Backbone interact. energy: -0.001 local terms energy: -150.264070 where: bonds (distance) C4'-P energy: -22.016 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -48.509 Dist. restrs. and SS energy: 0.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -559.982764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.982764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.691395 (E_RNA) where: Base-Base interactions energy: -398.715 where: short stacking energy: -156.697 Base-Backbone interact. energy: -0.194 local terms energy: -161.782191 where: bonds (distance) C4'-P energy: -27.009 bonds (distance) P-C4' energy: -27.667 flat angles C4'-P-C4' energy: -32.449 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -50.023 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: 7 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -548.790832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.790832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.859220 (E_RNA) where: Base-Base interactions energy: -395.338 where: short stacking energy: -153.193 Base-Backbone interact. energy: -0.003 local terms energy: -153.518143 where: bonds (distance) C4'-P energy: -21.427 bonds (distance) P-C4' energy: -26.493 flat angles C4'-P-C4' energy: -32.023 flat angles P-C4'-P energy: -23.496 tors. eta vs tors. theta energy: -50.080 Dist. restrs. and SS energy: 0.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -543.611736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.611736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.817829 (E_RNA) where: Base-Base interactions energy: -391.794 where: short stacking energy: -149.103 Base-Backbone interact. energy: -0.000 local terms energy: -153.649189 where: bonds (distance) C4'-P energy: -23.597 bonds (distance) P-C4' energy: -27.374 flat angles C4'-P-C4' energy: -28.131 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -51.704 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.626 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -535.124883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.124883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.448948 (E_RNA) where: Base-Base interactions energy: -389.779 where: short stacking energy: -150.959 Base-Backbone interact. energy: -0.001 local terms energy: -145.668748 where: bonds (distance) C4'-P energy: -25.373 bonds (distance) P-C4' energy: -25.640 flat angles C4'-P-C4' energy: -25.548 flat angles P-C4'-P energy: -21.958 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -473.006454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.006454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.288410 (E_RNA) where: Base-Base interactions energy: -341.553 where: short stacking energy: -117.849 Base-Backbone interact. energy: -2.306 local terms energy: -134.429409 where: bonds (distance) C4'-P energy: -24.615 bonds (distance) P-C4' energy: -21.243 flat angles C4'-P-C4' energy: -33.299 flat angles P-C4'-P energy: -20.089 tors. eta vs tors. theta energy: -35.184 Dist. restrs. and SS energy: 5.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -486.736125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.736125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.608240 (E_RNA) where: Base-Base interactions energy: -360.573 where: short stacking energy: -136.417 Base-Backbone interact. energy: 0.554 local terms energy: -127.588999 where: bonds (distance) C4'-P energy: -17.406 bonds (distance) P-C4' energy: -19.957 flat angles C4'-P-C4' energy: -24.399 flat angles P-C4'-P energy: -22.465 tors. eta vs tors. theta energy: -43.362 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -355.886691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.886691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.814030 (E_RNA) where: Base-Base interactions energy: -256.621 where: short stacking energy: -82.620 Base-Backbone interact. energy: 0.942 local terms energy: -109.134390 where: bonds (distance) C4'-P energy: -22.826 bonds (distance) P-C4' energy: -24.678 flat angles C4'-P-C4' energy: -21.164 flat angles P-C4'-P energy: -14.440 tors. eta vs tors. theta energy: -26.026 Dist. restrs. and SS energy: 8.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -567.731372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.731372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.001994 (E_RNA) where: Base-Base interactions energy: -405.781 where: short stacking energy: -161.403 Base-Backbone interact. energy: -0.003 local terms energy: -162.218815 where: bonds (distance) C4'-P energy: -25.062 bonds (distance) P-C4' energy: -27.940 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -25.275 tors. eta vs tors. theta energy: -51.306 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: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -563.698449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.698449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.802098 (E_RNA) where: Base-Base interactions energy: -402.152 where: short stacking energy: -149.965 Base-Backbone interact. energy: -0.001 local terms energy: -161.648720 where: bonds (distance) C4'-P energy: -22.465 bonds (distance) P-C4' energy: -29.701 flat angles C4'-P-C4' energy: -34.141 flat angles P-C4'-P energy: -24.557 tors. eta vs tors. theta energy: -50.785 Dist. restrs. and SS energy: 0.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -560.959853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.959853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.177681 (E_RNA) where: Base-Base interactions energy: -398.708 where: short stacking energy: -149.676 Base-Backbone interact. energy: -0.004 local terms energy: -162.465373 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -30.406 flat angles C4'-P-C4' energy: -30.623 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -51.337 Dist. restrs. and SS energy: 0.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -546.781032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.781032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.340901 (E_RNA) where: Base-Base interactions energy: -396.108 where: short stacking energy: -147.902 Base-Backbone interact. energy: -0.001 local terms energy: -151.232363 where: bonds (distance) C4'-P energy: -24.325 bonds (distance) P-C4' energy: -25.951 flat angles C4'-P-C4' energy: -28.014 flat angles P-C4'-P energy: -24.534 tors. eta vs tors. theta energy: -48.408 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -539.159501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.159501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.799765 (E_RNA) where: Base-Base interactions energy: -390.836 where: short stacking energy: -151.299 Base-Backbone interact. energy: -0.217 local terms energy: -149.182260 where: bonds (distance) C4'-P energy: -23.081 bonds (distance) P-C4' energy: -24.130 flat angles C4'-P-C4' energy: -31.664 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.435 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -533.901177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.901177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.360679 (E_RNA) where: Base-Base interactions energy: -388.759 where: short stacking energy: -149.956 Base-Backbone interact. energy: -0.157 local terms energy: -145.444311 where: bonds (distance) C4'-P energy: -15.490 bonds (distance) P-C4' energy: -32.188 flat angles C4'-P-C4' energy: -28.944 flat angles P-C4'-P energy: -20.566 tors. eta vs tors. theta energy: -48.256 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -524.609605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.609605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.005995 (E_RNA) where: Base-Base interactions energy: -383.399 where: short stacking energy: -149.703 Base-Backbone interact. energy: -0.123 local terms energy: -141.483985 where: bonds (distance) C4'-P energy: -20.651 bonds (distance) P-C4' energy: -26.317 flat angles C4'-P-C4' energy: -25.830 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -468.754919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.754919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.727000 (E_RNA) where: Base-Base interactions energy: -341.642 where: short stacking energy: -124.242 Base-Backbone interact. energy: -0.370 local terms energy: -128.715777 where: bonds (distance) C4'-P energy: -16.771 bonds (distance) P-C4' energy: -24.886 flat angles C4'-P-C4' energy: -30.727 flat angles P-C4'-P energy: -18.103 tors. eta vs tors. theta energy: -38.228 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: 9, replica: 3 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -481.463174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.463174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.308269 (E_RNA) where: Base-Base interactions energy: -357.974 where: short stacking energy: -132.023 Base-Backbone interact. energy: -0.021 local terms energy: -124.313415 where: bonds (distance) C4'-P energy: -20.237 bonds (distance) P-C4' energy: -21.474 flat angles C4'-P-C4' energy: -23.524 flat angles P-C4'-P energy: -14.927 tors. eta vs tors. theta energy: -44.151 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -354.897125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.897125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.390527 (E_RNA) where: Base-Base interactions energy: -260.907 where: short stacking energy: -87.733 Base-Backbone interact. energy: -0.242 local terms energy: -106.151795 where: bonds (distance) C4'-P energy: -18.699 bonds (distance) P-C4' energy: -21.540 flat angles C4'-P-C4' energy: -24.020 flat angles P-C4'-P energy: -17.512 tors. eta vs tors. theta energy: -24.381 Dist. restrs. and SS energy: 10.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.910 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -564.611265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.611265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.149840 (E_RNA) where: Base-Base interactions energy: -407.965 where: short stacking energy: -158.369 Base-Backbone interact. energy: -0.003 local terms energy: -157.182579 where: bonds (distance) C4'-P energy: -26.230 bonds (distance) P-C4' energy: -26.341 flat angles C4'-P-C4' energy: -27.381 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -50.558 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: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -567.540992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.540992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.088447 (E_RNA) where: Base-Base interactions energy: -401.468 where: short stacking energy: -154.903 Base-Backbone interact. energy: -0.042 local terms energy: -166.578035 where: bonds (distance) C4'-P energy: -27.945 bonds (distance) P-C4' energy: -28.820 flat angles C4'-P-C4' energy: -30.001 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -50.445 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: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -558.806084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.806084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.938553 (E_RNA) where: Base-Base interactions energy: -401.208 where: short stacking energy: -157.489 Base-Backbone interact. energy: -0.012 local terms energy: -157.718214 where: bonds (distance) C4'-P energy: -25.159 bonds (distance) P-C4' energy: -27.964 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -21.490 tors. eta vs tors. theta energy: -51.578 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: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -553.068867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.068867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.923805 (E_RNA) where: Base-Base interactions energy: -401.519 where: short stacking energy: -158.945 Base-Backbone interact. energy: -0.001 local terms energy: -152.403770 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -23.276 flat angles C4'-P-C4' energy: -29.873 flat angles P-C4'-P energy: -20.961 tors. eta vs tors. theta energy: -48.806 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: 5 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -552.618589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.618589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.569961 (E_RNA) where: Base-Base interactions energy: -390.315 where: short stacking energy: -153.354 Base-Backbone interact. energy: -0.001 local terms energy: -163.253892 where: bonds (distance) C4'-P energy: -26.347 bonds (distance) P-C4' energy: -30.304 flat angles C4'-P-C4' energy: -32.742 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -47.762 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: 6, replica: 4 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -530.198604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.198604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.762302 (E_RNA) where: Base-Base interactions energy: -393.851 where: short stacking energy: -145.328 Base-Backbone interact. energy: -0.001 local terms energy: -136.909994 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -19.207 flat angles C4'-P-C4' energy: -28.753 flat angles P-C4'-P energy: -22.266 tors. eta vs tors. theta energy: -47.269 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -524.463122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.463122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.882684 (E_RNA) where: Base-Base interactions energy: -390.403 where: short stacking energy: -149.409 Base-Backbone interact. energy: -0.000 local terms energy: -134.479186 where: bonds (distance) C4'-P energy: -18.080 bonds (distance) P-C4' energy: -10.946 flat angles C4'-P-C4' energy: -32.840 flat angles P-C4'-P energy: -24.255 tors. eta vs tors. theta energy: -48.358 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -483.503214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.503214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.708365 (E_RNA) where: Base-Base interactions energy: -350.206 where: short stacking energy: -126.376 Base-Backbone interact. energy: -0.010 local terms energy: -134.492973 where: bonds (distance) C4'-P energy: -23.521 bonds (distance) P-C4' energy: -27.492 flat angles C4'-P-C4' energy: -26.213 flat angles P-C4'-P energy: -13.953 tors. eta vs tors. theta energy: -43.314 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: 9, replica: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -464.184688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.184688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.333785 (E_RNA) where: Base-Base interactions energy: -343.584 where: short stacking energy: -121.964 Base-Backbone interact. energy: -0.685 local terms energy: -126.064730 where: bonds (distance) C4'-P energy: -28.959 bonds (distance) P-C4' energy: -15.199 flat angles C4'-P-C4' energy: -26.635 flat angles P-C4'-P energy: -18.943 tors. eta vs tors. theta energy: -36.328 Dist. restrs. and SS energy: 6.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -377.610969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.610969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.476421 (E_RNA) where: Base-Base interactions energy: -303.414 where: short stacking energy: -101.276 Base-Backbone interact. energy: 2.053 local terms energy: -91.115502 where: bonds (distance) C4'-P energy: -19.412 bonds (distance) P-C4' energy: -9.413 flat angles C4'-P-C4' energy: -21.689 flat angles P-C4'-P energy: -12.361 tors. eta vs tors. theta energy: -28.241 Dist. restrs. and SS energy: 14.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -570.734715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.734715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.088440 (E_RNA) where: Base-Base interactions energy: -400.351 where: short stacking energy: -157.179 Base-Backbone interact. energy: -0.238 local terms energy: -170.499362 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -31.591 flat angles C4'-P-C4' energy: -34.915 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -50.906 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: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -566.648233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.648233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.911396 (E_RNA) where: Base-Base interactions energy: -406.310 where: short stacking energy: -158.792 Base-Backbone interact. energy: -0.002 local terms energy: -160.599786 where: bonds (distance) C4'-P energy: -26.419 bonds (distance) P-C4' energy: -23.511 flat angles C4'-P-C4' energy: -34.332 flat angles P-C4'-P energy: -25.414 tors. eta vs tors. theta energy: -50.923 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: 436 Temperature: 1.000000 Total energy: -558.608055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.608055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.776994 (E_RNA) where: Base-Base interactions energy: -402.570 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.004 local terms energy: -156.202846 where: bonds (distance) C4'-P energy: -31.609 bonds (distance) P-C4' energy: -25.734 flat angles C4'-P-C4' energy: -29.602 flat angles P-C4'-P energy: -21.498 tors. eta vs tors. theta energy: -47.759 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -549.154692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.154692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.326123 (E_RNA) where: Base-Base interactions energy: -393.967 where: short stacking energy: -152.974 Base-Backbone interact. energy: -0.001 local terms energy: -155.358225 where: bonds (distance) C4'-P energy: -22.434 bonds (distance) P-C4' energy: -30.539 flat angles C4'-P-C4' energy: -29.097 flat angles P-C4'-P energy: -25.538 tors. eta vs tors. theta energy: -47.750 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: 5 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -554.029063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.029063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.277734 (E_RNA) where: Base-Base interactions energy: -399.589 where: short stacking energy: -151.630 Base-Backbone interact. energy: -0.247 local terms energy: -154.949912 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -30.848 flat angles C4'-P-C4' energy: -23.522 flat angles P-C4'-P energy: -23.785 tors. eta vs tors. theta energy: -48.549 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.508 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -536.829673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.829673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.066491 (E_RNA) where: Base-Base interactions energy: -392.085 where: short stacking energy: -143.427 Base-Backbone interact. energy: -0.042 local terms energy: -144.939574 where: bonds (distance) C4'-P energy: -21.912 bonds (distance) P-C4' energy: -27.502 flat angles C4'-P-C4' energy: -26.310 flat angles P-C4'-P energy: -20.285 tors. eta vs tors. theta energy: -48.931 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: 436 Temperature: 1.200000 Total energy: -492.252838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.252838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.537292 (E_RNA) where: Base-Base interactions energy: -367.962 where: short stacking energy: -137.594 Base-Backbone interact. energy: -0.003 local terms energy: -125.572132 where: bonds (distance) C4'-P energy: -19.645 bonds (distance) P-C4' energy: -21.235 flat angles C4'-P-C4' energy: -27.120 flat angles P-C4'-P energy: -10.596 tors. eta vs tors. theta energy: -46.976 Dist. restrs. and SS energy: 1.284 (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: 7 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -517.277104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.277104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.725705 (E_RNA) where: Base-Base interactions energy: -371.936 where: short stacking energy: -138.893 Base-Backbone interact. energy: -0.041 local terms energy: -145.748006 where: bonds (distance) C4'-P energy: -23.581 bonds (distance) P-C4' energy: -23.554 flat angles C4'-P-C4' energy: -30.736 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -46.534 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -473.961723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.961723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.462673 (E_RNA) where: Base-Base interactions energy: -345.233 where: short stacking energy: -114.922 Base-Backbone interact. energy: -0.863 local terms energy: -130.366596 where: bonds (distance) C4'-P energy: -22.213 bonds (distance) P-C4' energy: -24.546 flat angles C4'-P-C4' energy: -27.670 flat angles P-C4'-P energy: -19.325 tors. eta vs tors. theta energy: -36.613 Dist. restrs. and SS energy: 2.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -356.157391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.157391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.276110 (E_RNA) where: Base-Base interactions energy: -263.840 where: short stacking energy: -98.975 Base-Backbone interact. energy: -0.309 local terms energy: -100.340653 where: bonds (distance) C4'-P energy: -19.711 bonds (distance) P-C4' energy: -14.235 flat angles C4'-P-C4' energy: -18.836 flat angles P-C4'-P energy: -22.720 tors. eta vs tors. theta energy: -24.838 Dist. restrs. and SS energy: 8.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.214 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -566.634589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.634589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915038 (E_RNA) where: Base-Base interactions energy: -408.128 where: short stacking energy: -162.029 Base-Backbone interact. energy: -0.001 local terms energy: -158.786747 where: bonds (distance) C4'-P energy: -30.211 bonds (distance) P-C4' energy: -25.649 flat angles C4'-P-C4' energy: -30.528 flat angles P-C4'-P energy: -20.910 tors. eta vs tors. theta energy: -51.489 Dist. restrs. and SS energy: 0.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -569.394440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.394440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.735803 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -158.192 Base-Backbone interact. energy: -0.122 local terms energy: -157.878122 where: bonds (distance) C4'-P energy: -25.265 bonds (distance) P-C4' energy: -23.417 flat angles C4'-P-C4' energy: -33.551 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -50.286 Dist. restrs. and SS energy: 0.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -554.988583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.988583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.225827 (E_RNA) where: Base-Base interactions energy: -397.725 where: short stacking energy: -156.901 Base-Backbone interact. energy: -0.003 local terms energy: -157.497651 where: bonds (distance) C4'-P energy: -26.789 bonds (distance) P-C4' energy: -26.778 flat angles C4'-P-C4' energy: -31.502 flat angles P-C4'-P energy: -22.951 tors. eta vs tors. theta energy: -49.478 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -542.344200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.344200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.812943 (E_RNA) where: Base-Base interactions energy: -390.560 where: short stacking energy: -148.873 Base-Backbone interact. energy: -0.289 local terms energy: -151.963998 where: bonds (distance) C4'-P energy: -26.455 bonds (distance) P-C4' energy: -25.486 flat angles C4'-P-C4' energy: -31.049 flat angles P-C4'-P energy: -19.750 tors. eta vs tors. theta energy: -49.224 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: 1 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -540.446101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.446101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.011504 (E_RNA) where: Base-Base interactions energy: -393.547 where: short stacking energy: -152.199 Base-Backbone interact. energy: -0.002 local terms energy: -147.462598 where: bonds (distance) C4'-P energy: -23.103 bonds (distance) P-C4' energy: -29.176 flat angles C4'-P-C4' energy: -28.531 flat angles P-C4'-P energy: -19.865 tors. eta vs tors. theta energy: -46.789 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: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -539.067259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.067259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.329662 (E_RNA) where: Base-Base interactions energy: -400.324 where: short stacking energy: -152.062 Base-Backbone interact. energy: -0.291 local terms energy: -138.715152 where: bonds (distance) C4'-P energy: -19.101 bonds (distance) P-C4' energy: -21.297 flat angles C4'-P-C4' energy: -28.322 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: -51.256 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -482.904898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.904898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.072436 (E_RNA) where: Base-Base interactions energy: -353.557 where: short stacking energy: -130.077 Base-Backbone interact. energy: -0.005 local terms energy: -130.510023 where: bonds (distance) C4'-P energy: -25.804 bonds (distance) P-C4' energy: -23.460 flat angles C4'-P-C4' energy: -23.436 flat angles P-C4'-P energy: -11.932 tors. eta vs tors. theta energy: -45.878 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: 8, replica: 7 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -524.836770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.836770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.696653 (E_RNA) where: Base-Base interactions energy: -375.529 where: short stacking energy: -142.901 Base-Backbone interact. energy: -0.002 local terms energy: -150.862294 where: bonds (distance) C4'-P energy: -25.001 bonds (distance) P-C4' energy: -26.090 flat angles C4'-P-C4' energy: -28.803 flat angles P-C4'-P energy: -22.889 tors. eta vs tors. theta energy: -48.079 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.696 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -448.382955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.382955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.919706 (E_RNA) where: Base-Base interactions energy: -328.011 where: short stacking energy: -109.397 Base-Backbone interact. energy: -0.342 local terms energy: -123.566303 where: bonds (distance) C4'-P energy: -18.778 bonds (distance) P-C4' energy: -24.454 flat angles C4'-P-C4' energy: -25.190 flat angles P-C4'-P energy: -21.858 tors. eta vs tors. theta energy: -33.286 Dist. restrs. and SS energy: 3.537 (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: 2 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -369.017030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.017030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.649573 (E_RNA) where: Base-Base interactions energy: -264.709 where: short stacking energy: -98.123 Base-Backbone interact. energy: -0.973 local terms energy: -120.967455 where: bonds (distance) C4'-P energy: -24.857 bonds (distance) P-C4' energy: -26.793 flat angles C4'-P-C4' energy: -21.025 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -30.631 Dist. restrs. and SS energy: 17.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -578.084433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.084433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.289025 (E_RNA) where: Base-Base interactions energy: -408.409 where: short stacking energy: -159.107 Base-Backbone interact. energy: -0.279 local terms energy: -169.600839 where: bonds (distance) C4'-P energy: -30.722 bonds (distance) P-C4' energy: -27.585 flat angles C4'-P-C4' energy: -34.703 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 0.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -560.173842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.173842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.442692 (E_RNA) where: Base-Base interactions energy: -406.148 where: short stacking energy: -155.235 Base-Backbone interact. energy: -0.000 local terms energy: -154.294335 where: bonds (distance) C4'-P energy: -25.220 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -29.034 flat angles P-C4'-P energy: -24.155 tors. eta vs tors. theta energy: -49.193 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: 5 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -555.554562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.554562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.173310 (E_RNA) where: Base-Base interactions energy: -400.034 where: short stacking energy: -154.106 Base-Backbone interact. energy: -0.282 local terms energy: -156.925808 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -25.718 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -23.639 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.068 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -548.965144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.965144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.131326 (E_RNA) where: Base-Base interactions energy: -397.312 where: short stacking energy: -150.186 Base-Backbone interact. energy: -0.001 local terms energy: -151.818383 where: bonds (distance) C4'-P energy: -25.333 bonds (distance) P-C4' energy: -24.570 flat angles C4'-P-C4' energy: -31.412 flat angles P-C4'-P energy: -20.560 tors. eta vs tors. theta energy: -49.943 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -545.456490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.456490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.264457 (E_RNA) where: Base-Base interactions energy: -380.825 where: short stacking energy: -144.297 Base-Backbone interact. energy: -0.006 local terms energy: -165.434144 where: bonds (distance) C4'-P energy: -30.251 bonds (distance) P-C4' energy: -28.911 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -24.005 tors. eta vs tors. theta energy: -48.280 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -539.771516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.771516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.056678 (E_RNA) where: Base-Base interactions energy: -390.514 where: short stacking energy: -154.982 Base-Backbone interact. energy: -0.157 local terms energy: -149.385645 where: bonds (distance) C4'-P energy: -21.540 bonds (distance) P-C4' energy: -27.520 flat angles C4'-P-C4' energy: -26.657 flat angles P-C4'-P energy: -23.751 tors. eta vs tors. theta energy: -49.917 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -525.566626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.566626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.762082 (E_RNA) where: Base-Base interactions energy: -383.796 where: short stacking energy: -146.355 Base-Backbone interact. energy: -0.005 local terms energy: -143.524925 where: bonds (distance) C4'-P energy: -15.676 bonds (distance) P-C4' energy: -24.429 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -24.836 tors. eta vs tors. theta energy: -47.733 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.563 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -491.786367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.786367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.516693 (E_RNA) where: Base-Base interactions energy: -366.666 where: short stacking energy: -136.552 Base-Backbone interact. energy: -0.180 local terms energy: -126.671218 where: bonds (distance) C4'-P energy: -14.281 bonds (distance) P-C4' energy: -31.512 flat angles C4'-P-C4' energy: -23.419 flat angles P-C4'-P energy: -15.064 tors. eta vs tors. theta energy: -42.395 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -460.678577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.678577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.054784 (E_RNA) where: Base-Base interactions energy: -334.142 where: short stacking energy: -128.588 Base-Backbone interact. energy: -0.277 local terms energy: -128.635923 where: bonds (distance) C4'-P energy: -23.509 bonds (distance) P-C4' energy: -23.695 flat angles C4'-P-C4' energy: -23.540 flat angles P-C4'-P energy: -17.040 tors. eta vs tors. theta energy: -40.852 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: 10, replica: 2 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -357.707001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.707001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.114278 (E_RNA) where: Base-Base interactions energy: -256.176 where: short stacking energy: -88.632 Base-Backbone interact. energy: 0.652 local terms energy: -111.589797 where: bonds (distance) C4'-P energy: -18.382 bonds (distance) P-C4' energy: -24.029 flat angles C4'-P-C4' energy: -31.235 flat angles P-C4'-P energy: -11.051 tors. eta vs tors. theta energy: -26.893 Dist. restrs. and SS energy: 9.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -567.884412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.884412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.038231 (E_RNA) where: Base-Base interactions energy: -406.962 where: short stacking energy: -162.793 Base-Backbone interact. energy: -0.241 local terms energy: -161.834717 where: bonds (distance) C4'-P energy: -30.029 bonds (distance) P-C4' energy: -21.684 flat angles C4'-P-C4' energy: -30.678 flat angles P-C4'-P energy: -28.301 tors. eta vs tors. theta energy: -51.142 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: 2, replica: 5 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -561.922548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.922548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.385498 (E_RNA) where: Base-Base interactions energy: -400.068 where: short stacking energy: -155.638 Base-Backbone interact. energy: -0.006 local terms energy: -162.571896 where: bonds (distance) C4'-P energy: -26.718 bonds (distance) P-C4' energy: -30.283 flat angles C4'-P-C4' energy: -29.505 flat angles P-C4'-P energy: -26.000 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.260 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -547.361906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.361906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.675165 (E_RNA) where: Base-Base interactions energy: -392.434 where: short stacking energy: -148.716 Base-Backbone interact. energy: -0.001 local terms energy: -155.239412 where: bonds (distance) C4'-P energy: -25.488 bonds (distance) P-C4' energy: -27.121 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -21.173 tors. eta vs tors. theta energy: -51.483 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: 439 Temperature: 1.050000 Total energy: -554.983769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.983769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.140398 (E_RNA) where: Base-Base interactions energy: -394.521 where: short stacking energy: -148.498 Base-Backbone interact. energy: -0.010 local terms energy: -160.609153 where: bonds (distance) C4'-P energy: -28.107 bonds (distance) P-C4' energy: -28.469 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -51.342 Dist. restrs. and SS energy: 0.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -547.300866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.300866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.720588 (E_RNA) where: Base-Base interactions energy: -403.938 where: short stacking energy: -150.425 Base-Backbone interact. energy: -0.001 local terms energy: -143.781066 where: bonds (distance) C4'-P energy: -21.442 bonds (distance) P-C4' energy: -20.426 flat angles C4'-P-C4' energy: -29.050 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -46.124 Dist. restrs. and SS energy: 0.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -547.846511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.846511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.446334 (E_RNA) where: Base-Base interactions energy: -392.670 where: short stacking energy: -151.129 Base-Backbone interact. energy: -0.001 local terms energy: -155.776091 where: bonds (distance) C4'-P energy: -19.402 bonds (distance) P-C4' energy: -31.548 flat angles C4'-P-C4' energy: -32.805 flat angles P-C4'-P energy: -22.171 tors. eta vs tors. theta energy: -49.849 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -521.752217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.752217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.259633 (E_RNA) where: Base-Base interactions energy: -379.154 where: short stacking energy: -148.512 Base-Backbone interact. energy: -0.002 local terms energy: -144.124165 where: bonds (distance) C4'-P energy: -15.910 bonds (distance) P-C4' energy: -28.822 flat angles C4'-P-C4' energy: -30.428 flat angles P-C4'-P energy: -18.065 tors. eta vs tors. theta energy: -50.899 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.020 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -497.358101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.358101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.014931 (E_RNA) where: Base-Base interactions energy: -355.751 where: short stacking energy: -131.181 Base-Backbone interact. energy: -0.018 local terms energy: -142.245789 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -21.377 flat angles C4'-P-C4' energy: -24.766 flat angles P-C4'-P energy: -23.978 tors. eta vs tors. theta energy: -44.613 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -474.288063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.288063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.630986 (E_RNA) where: Base-Base interactions energy: -346.948 where: short stacking energy: -119.714 Base-Backbone interact. energy: -1.094 local terms energy: -132.589322 where: bonds (distance) C4'-P energy: -27.795 bonds (distance) P-C4' energy: -26.544 flat angles C4'-P-C4' energy: -20.805 flat angles P-C4'-P energy: -20.873 tors. eta vs tors. theta energy: -36.573 Dist. restrs. and SS energy: 6.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -398.998146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.998146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.640815 (E_RNA) where: Base-Base interactions energy: -299.124 where: short stacking energy: -108.599 Base-Backbone interact. energy: -0.352 local terms energy: -111.165044 where: bonds (distance) C4'-P energy: -21.511 bonds (distance) P-C4' energy: -23.137 flat angles C4'-P-C4' energy: -21.116 flat angles P-C4'-P energy: -14.184 tors. eta vs tors. theta energy: -31.217 Dist. restrs. and SS energy: 11.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -567.675443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.675443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.892905 (E_RNA) where: Base-Base interactions energy: -406.856 where: short stacking energy: -158.685 Base-Backbone interact. energy: -0.005 local terms energy: -161.032298 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -27.091 flat angles C4'-P-C4' energy: -31.060 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -49.785 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: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -564.904826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.904826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.137675 (E_RNA) where: Base-Base interactions energy: -404.373 where: short stacking energy: -157.946 Base-Backbone interact. energy: -0.001 local terms energy: -162.851418 where: bonds (distance) C4'-P energy: -27.194 bonds (distance) P-C4' energy: -27.976 flat angles C4'-P-C4' energy: -30.965 flat angles P-C4'-P energy: -25.595 tors. eta vs tors. theta energy: -51.121 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.088 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -559.619403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.619403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.024200 (E_RNA) where: Base-Base interactions energy: -398.540 where: short stacking energy: -155.915 Base-Backbone interact. energy: -0.165 local terms energy: -161.319908 where: bonds (distance) C4'-P energy: -27.366 bonds (distance) P-C4' energy: -25.557 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -50.268 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -551.618853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.618853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.095824 (E_RNA) where: Base-Base interactions energy: -395.520 where: short stacking energy: -156.900 Base-Backbone interact. energy: -0.575 local terms energy: -156.000759 where: bonds (distance) C4'-P energy: -22.591 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -32.259 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -48.702 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: 5, replica: 4 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -539.053131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.053131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.421450 (E_RNA) where: Base-Base interactions energy: -391.810 where: short stacking energy: -145.766 Base-Backbone interact. energy: -0.001 local terms energy: -147.610174 where: bonds (distance) C4'-P energy: -28.154 bonds (distance) P-C4' energy: -24.954 flat angles C4'-P-C4' energy: -26.658 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -48.635 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -527.866081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.866081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.000781 (E_RNA) where: Base-Base interactions energy: -387.800 where: short stacking energy: -147.116 Base-Backbone interact. energy: -0.007 local terms energy: -140.193775 where: bonds (distance) C4'-P energy: -26.036 bonds (distance) P-C4' energy: -25.945 flat angles C4'-P-C4' energy: -24.331 flat angles P-C4'-P energy: -14.492 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -515.644315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.644315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.284634 (E_RNA) where: Base-Base interactions energy: -386.882 where: short stacking energy: -142.793 Base-Backbone interact. energy: -0.001 local terms energy: -130.135291 where: bonds (distance) C4'-P energy: -14.080 bonds (distance) P-C4' energy: -20.057 flat angles C4'-P-C4' energy: -29.445 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -46.473 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.734 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -491.500130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.500130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.366492 (E_RNA) where: Base-Base interactions energy: -356.886 where: short stacking energy: -136.352 Base-Backbone interact. energy: -0.325 local terms energy: -136.154821 where: bonds (distance) C4'-P energy: -23.905 bonds (distance) P-C4' energy: -21.147 flat angles C4'-P-C4' energy: -26.023 flat angles P-C4'-P energy: -22.129 tors. eta vs tors. theta energy: -42.951 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: 9, replica: 2 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -396.261541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.261541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.852692 (E_RNA) where: Base-Base interactions energy: -295.459 where: short stacking energy: -107.434 Base-Backbone interact. energy: -0.352 local terms energy: -112.042399 where: bonds (distance) C4'-P energy: -20.422 bonds (distance) P-C4' energy: -24.478 flat angles C4'-P-C4' energy: -21.947 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -30.968 Dist. restrs. and SS energy: 11.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -465.817939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.817939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.232360 (E_RNA) where: Base-Base interactions energy: -349.732 where: short stacking energy: -120.631 Base-Backbone interact. energy: -0.128 local terms energy: -121.372686 where: bonds (distance) C4'-P energy: -17.955 bonds (distance) P-C4' energy: -12.544 flat angles C4'-P-C4' energy: -33.466 flat angles P-C4'-P energy: -18.401 tors. eta vs tors. theta energy: -39.007 Dist. restrs. and SS energy: 5.414 (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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -574.813875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.813875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.030366 (E_RNA) where: Base-Base interactions energy: -413.234 where: short stacking energy: -160.084 Base-Backbone interact. energy: -0.289 local terms energy: -161.507268 where: bonds (distance) C4'-P energy: -26.239 bonds (distance) P-C4' energy: -28.086 flat angles C4'-P-C4' energy: -32.374 flat angles P-C4'-P energy: -24.034 tors. eta vs tors. theta energy: -50.775 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: 9 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -556.295585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.295585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.673217 (E_RNA) where: Base-Base interactions energy: -397.324 where: short stacking energy: -160.506 Base-Backbone interact. energy: -0.001 local terms energy: -159.348116 where: bonds (distance) C4'-P energy: -27.536 bonds (distance) P-C4' energy: -31.621 flat angles C4'-P-C4' energy: -28.520 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.168 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -550.224120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.224120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.610181 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -157.052 Base-Backbone interact. energy: -0.281 local terms energy: -155.819666 where: bonds (distance) C4'-P energy: -22.539 bonds (distance) P-C4' energy: -30.614 flat angles C4'-P-C4' energy: -32.520 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -51.347 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -557.230104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.230104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.794202 (E_RNA) where: Base-Base interactions energy: -394.704 where: short stacking energy: -155.511 Base-Backbone interact. energy: -0.003 local terms energy: -163.086674 where: bonds (distance) C4'-P energy: -24.570 bonds (distance) P-C4' energy: -31.685 flat angles C4'-P-C4' energy: -31.051 flat angles P-C4'-P energy: -23.501 tors. eta vs tors. theta energy: -52.280 Dist. restrs. and SS energy: 0.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -542.556435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.556435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.022275 (E_RNA) where: Base-Base interactions energy: -393.934 where: short stacking energy: -150.549 Base-Backbone interact. energy: -0.001 local terms energy: -149.087333 where: bonds (distance) C4'-P energy: -18.765 bonds (distance) P-C4' energy: -27.007 flat angles C4'-P-C4' energy: -33.629 flat angles P-C4'-P energy: -20.866 tors. eta vs tors. theta energy: -48.821 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: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -532.606297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.606297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.283820 (E_RNA) where: Base-Base interactions energy: -392.584 where: short stacking energy: -158.606 Base-Backbone interact. energy: 0.163 local terms energy: -140.967532 where: bonds (distance) C4'-P energy: -19.797 bonds (distance) P-C4' energy: -26.423 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -16.557 tors. eta vs tors. theta energy: -48.303 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -532.529464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.529464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.053251 (E_RNA) where: Base-Base interactions energy: -388.212 where: short stacking energy: -145.932 Base-Backbone interact. energy: -0.002 local terms energy: -144.840196 where: bonds (distance) C4'-P energy: -17.705 bonds (distance) P-C4' energy: -24.683 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -20.764 tors. eta vs tors. theta energy: -47.984 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -473.503118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.503118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.760243 (E_RNA) where: Base-Base interactions energy: -346.768 where: short stacking energy: -124.602 Base-Backbone interact. energy: -0.012 local terms energy: -131.980840 where: bonds (distance) C4'-P energy: -24.989 bonds (distance) P-C4' energy: -18.561 flat angles C4'-P-C4' energy: -28.433 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -41.660 Dist. restrs. and SS energy: 5.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -392.111171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.111171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.502607 (E_RNA) where: Base-Base interactions energy: -301.162 where: short stacking energy: -100.772 Base-Backbone interact. energy: -0.297 local terms energy: -96.044338 where: bonds (distance) C4'-P energy: -14.995 bonds (distance) P-C4' energy: -21.849 flat angles C4'-P-C4' energy: -23.821 flat angles P-C4'-P energy: -5.012 tors. eta vs tors. theta energy: -30.367 Dist. restrs. and SS energy: 5.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -463.822717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.822717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.814321 (E_RNA) where: Base-Base interactions energy: -352.759 where: short stacking energy: -123.794 Base-Backbone interact. energy: 0.934 local terms energy: -116.989800 where: bonds (distance) C4'-P energy: -19.498 bonds (distance) P-C4' energy: -19.398 flat angles C4'-P-C4' energy: -29.904 flat angles P-C4'-P energy: -13.706 tors. eta vs tors. theta energy: -34.484 Dist. restrs. and SS energy: 4.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -579.378438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.378438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.565249 (E_RNA) where: Base-Base interactions energy: -403.446 where: short stacking energy: -154.571 Base-Backbone interact. energy: -0.000 local terms energy: -176.246539 where: bonds (distance) C4'-P energy: -30.353 bonds (distance) P-C4' energy: -33.342 flat angles C4'-P-C4' energy: -35.180 flat angles P-C4'-P energy: -25.449 tors. eta vs tors. theta energy: -51.923 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.127 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -564.313909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.313909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.752794 (E_RNA) where: Base-Base interactions energy: -404.885 where: short stacking energy: -154.061 Base-Backbone interact. energy: -0.211 local terms energy: -159.656134 where: bonds (distance) C4'-P energy: -23.529 bonds (distance) P-C4' energy: -29.352 flat angles C4'-P-C4' energy: -32.111 flat angles P-C4'-P energy: -26.050 tors. eta vs tors. theta energy: -48.613 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: 8 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -553.649533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.649533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.773366 (E_RNA) where: Base-Base interactions energy: -404.940 where: short stacking energy: -153.116 Base-Backbone interact. energy: -0.002 local terms energy: -148.831365 where: bonds (distance) C4'-P energy: -22.862 bonds (distance) P-C4' energy: -21.120 flat angles C4'-P-C4' energy: -28.874 flat angles P-C4'-P energy: -26.246 tors. eta vs tors. theta energy: -49.730 Dist. restrs. and SS energy: 0.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -546.659850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.659850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.061013 (E_RNA) where: Base-Base interactions energy: -401.620 where: short stacking energy: -156.068 Base-Backbone interact. energy: -0.046 local terms energy: -145.395096 where: bonds (distance) C4'-P energy: -22.917 bonds (distance) P-C4' energy: -24.858 flat angles C4'-P-C4' energy: -27.843 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -48.396 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: 4 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -542.330563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.330563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.720615 (E_RNA) where: Base-Base interactions energy: -392.441 where: short stacking energy: -153.506 Base-Backbone interact. energy: -0.001 local terms energy: -150.465337 where: bonds (distance) C4'-P energy: -24.235 bonds (distance) P-C4' energy: -26.499 flat angles C4'-P-C4' energy: -28.648 flat angles P-C4'-P energy: -20.768 tors. eta vs tors. theta energy: -50.316 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.187 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -542.547563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.547563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.054366 (E_RNA) where: Base-Base interactions energy: -397.688 where: short stacking energy: -150.365 Base-Backbone interact. energy: -0.100 local terms energy: -145.266964 where: bonds (distance) C4'-P energy: -20.461 bonds (distance) P-C4' energy: -30.313 flat angles C4'-P-C4' energy: -28.645 flat angles P-C4'-P energy: -17.674 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -535.256992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.256992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.621786 (E_RNA) where: Base-Base interactions energy: -392.596 where: short stacking energy: -149.071 Base-Backbone interact. energy: -0.005 local terms energy: -143.021191 where: bonds (distance) C4'-P energy: -22.176 bonds (distance) P-C4' energy: -26.661 flat angles C4'-P-C4' energy: -30.052 flat angles P-C4'-P energy: -16.816 tors. eta vs tors. theta energy: -47.316 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -494.864478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.864478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.430798 (E_RNA) where: Base-Base interactions energy: -373.441 where: short stacking energy: -139.393 Base-Backbone interact. energy: 1.654 local terms energy: -125.644002 where: bonds (distance) C4'-P energy: -10.079 bonds (distance) P-C4' energy: -20.439 flat angles C4'-P-C4' energy: -28.256 flat angles P-C4'-P energy: -21.527 tors. eta vs tors. theta energy: -45.343 Dist. restrs. and SS energy: 2.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -460.829316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.829316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.537947 (E_RNA) where: Base-Base interactions energy: -348.400 where: short stacking energy: -125.386 Base-Backbone interact. energy: -0.337 local terms energy: -117.800374 where: bonds (distance) C4'-P energy: -18.476 bonds (distance) P-C4' energy: -21.996 flat angles C4'-P-C4' energy: -20.949 flat angles P-C4'-P energy: -17.935 tors. eta vs tors. theta energy: -38.445 Dist. restrs. and SS energy: 5.709 (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: 442 Temperature: 1.350000 Total energy: -399.225326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.225326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.863212 (E_RNA) where: Base-Base interactions energy: -298.300 where: short stacking energy: -110.439 Base-Backbone interact. energy: -0.349 local terms energy: -105.214590 where: bonds (distance) C4'-P energy: -15.701 bonds (distance) P-C4' energy: -20.721 flat angles C4'-P-C4' energy: -23.707 flat angles P-C4'-P energy: -15.335 tors. eta vs tors. theta energy: -29.751 Dist. restrs. and SS energy: 4.638 (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: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -567.968194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.968194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.626541 (E_RNA) where: Base-Base interactions energy: -403.994 where: short stacking energy: -157.895 Base-Backbone interact. energy: -0.171 local terms energy: -165.246363 where: bonds (distance) C4'-P energy: -28.296 bonds (distance) P-C4' energy: -31.268 flat angles C4'-P-C4' energy: -33.235 flat angles P-C4'-P energy: -23.192 tors. eta vs tors. theta energy: -49.256 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.785 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -563.528746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.528746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.051999 (E_RNA) where: Base-Base interactions energy: -404.640 where: short stacking energy: -158.269 Base-Backbone interact. energy: -0.001 local terms energy: -159.411372 where: bonds (distance) C4'-P energy: -22.558 bonds (distance) P-C4' energy: -29.017 flat angles C4'-P-C4' energy: -34.199 flat angles P-C4'-P energy: -25.309 tors. eta vs tors. theta energy: -48.328 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: 3, replica: 9 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -554.910576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.910576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.612853 (E_RNA) where: Base-Base interactions energy: -396.394 where: short stacking energy: -155.394 Base-Backbone interact. energy: -0.003 local terms energy: -159.216501 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -29.823 flat angles C4'-P-C4' energy: -31.044 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -49.017 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: 4, replica: 4 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -542.061946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.061946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.406115 (E_RNA) where: Base-Base interactions energy: -395.225 where: short stacking energy: -148.076 Base-Backbone interact. energy: -0.002 local terms energy: -147.178805 where: bonds (distance) C4'-P energy: -29.717 bonds (distance) P-C4' energy: -27.038 flat angles C4'-P-C4' energy: -26.087 flat angles P-C4'-P energy: -13.424 tors. eta vs tors. theta energy: -50.913 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -535.626651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.626651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.864108 (E_RNA) where: Base-Base interactions energy: -392.410 where: short stacking energy: -147.781 Base-Backbone interact. energy: -0.001 local terms energy: -143.452288 where: bonds (distance) C4'-P energy: -21.836 bonds (distance) P-C4' energy: -26.237 flat angles C4'-P-C4' energy: -28.277 flat angles P-C4'-P energy: -17.109 tors. eta vs tors. theta energy: -49.994 Dist. restrs. and SS energy: 0.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -527.432307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.432307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.880734 (E_RNA) where: Base-Base interactions energy: -383.047 where: short stacking energy: -142.086 Base-Backbone interact. energy: -0.022 local terms energy: -144.811766 where: bonds (distance) C4'-P energy: -20.687 bonds (distance) P-C4' energy: -24.754 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -45.334 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -542.058416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.058416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.011430 (E_RNA) where: Base-Base interactions energy: -386.892 where: short stacking energy: -149.243 Base-Backbone interact. energy: -0.009 local terms energy: -156.110903 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.185 flat angles C4'-P-C4' energy: -27.201 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -49.028 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: 8, replica: 3 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -487.462168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.462168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.721339 (E_RNA) where: Base-Base interactions energy: -346.778 where: short stacking energy: -135.075 Base-Backbone interact. energy: -0.841 local terms energy: -141.102389 where: bonds (distance) C4'-P energy: -23.713 bonds (distance) P-C4' energy: -25.941 flat angles C4'-P-C4' energy: -26.125 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -42.169 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -462.401992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.401992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.152522 (E_RNA) where: Base-Base interactions energy: -337.745 where: short stacking energy: -124.942 Base-Backbone interact. energy: 0.727 local terms energy: -132.134595 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -27.808 flat angles C4'-P-C4' energy: -25.610 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -38.584 Dist. restrs. and SS energy: 6.751 (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: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -393.175430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.175430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.345270 (E_RNA) where: Base-Base interactions energy: -294.088 where: short stacking energy: -100.260 Base-Backbone interact. energy: 0.512 local terms energy: -110.067266 where: bonds (distance) C4'-P energy: -22.513 bonds (distance) P-C4' energy: -18.238 flat angles C4'-P-C4' energy: -22.722 flat angles P-C4'-P energy: -14.874 tors. eta vs tors. theta energy: -31.720 Dist. restrs. and SS energy: 9.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.298 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -570.782168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.782168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.161315 (E_RNA) where: Base-Base interactions energy: -407.812 where: short stacking energy: -160.842 Base-Backbone interact. energy: -0.289 local terms energy: -163.060110 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -33.443 flat angles C4'-P-C4' energy: -31.660 flat angles P-C4'-P energy: -22.152 tors. eta vs tors. theta energy: -51.392 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -556.771876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.771876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.971065 (E_RNA) where: Base-Base interactions energy: -397.559 where: short stacking energy: -156.311 Base-Backbone interact. energy: -0.002 local terms energy: -159.410161 where: bonds (distance) C4'-P energy: -25.907 bonds (distance) P-C4' energy: -29.124 flat angles C4'-P-C4' energy: -31.516 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -49.763 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: 4 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -555.153522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.153522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.584820 (E_RNA) where: Base-Base interactions energy: -397.966 where: short stacking energy: -153.993 Base-Backbone interact. energy: -0.001 local terms energy: -157.618070 where: bonds (distance) C4'-P energy: -23.163 bonds (distance) P-C4' energy: -31.094 flat angles C4'-P-C4' energy: -31.094 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -51.342 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: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -551.623262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.623262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.783404 (E_RNA) where: Base-Base interactions energy: -398.415 where: short stacking energy: -151.234 Base-Backbone interact. energy: -0.001 local terms energy: -153.367416 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -25.733 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -20.791 tors. eta vs tors. theta energy: -48.412 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -535.238213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.238213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.688847 (E_RNA) where: Base-Base interactions energy: -386.861 where: short stacking energy: -150.674 Base-Backbone interact. energy: -0.298 local terms energy: -148.529860 where: bonds (distance) C4'-P energy: -22.615 bonds (distance) P-C4' energy: -30.623 flat angles C4'-P-C4' energy: -25.189 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -48.394 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: 5 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -525.684918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.684918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.220737 (E_RNA) where: Base-Base interactions energy: -375.639 where: short stacking energy: -139.945 Base-Backbone interact. energy: -0.002 local terms energy: -150.579733 where: bonds (distance) C4'-P energy: -24.677 bonds (distance) P-C4' energy: -29.781 flat angles C4'-P-C4' energy: -25.108 flat angles P-C4'-P energy: -22.412 tors. eta vs tors. theta energy: -48.602 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -523.153007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.153007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.563344 (E_RNA) where: Base-Base interactions energy: -386.547 where: short stacking energy: -143.197 Base-Backbone interact. energy: 0.372 local terms energy: -138.197208 where: bonds (distance) C4'-P energy: -26.684 bonds (distance) P-C4' energy: -26.713 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -18.040 tors. eta vs tors. theta energy: -47.214 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.809 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -495.895255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.895255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.400239 (E_RNA) where: Base-Base interactions energy: -362.196 where: short stacking energy: -145.831 Base-Backbone interact. energy: -0.009 local terms energy: -135.195358 where: bonds (distance) C4'-P energy: -25.274 bonds (distance) P-C4' energy: -24.268 flat angles C4'-P-C4' energy: -28.953 flat angles P-C4'-P energy: -15.227 tors. eta vs tors. theta energy: -41.473 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -463.543949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.543949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.247845 (E_RNA) where: Base-Base interactions energy: -344.901 where: short stacking energy: -117.803 Base-Backbone interact. energy: -0.508 local terms energy: -121.838239 where: bonds (distance) C4'-P energy: -27.452 bonds (distance) P-C4' energy: -26.700 flat angles C4'-P-C4' energy: -24.448 flat angles P-C4'-P energy: -10.368 tors. eta vs tors. theta energy: -32.870 Dist. restrs. and SS energy: 3.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -382.851507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.851507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.822096 (E_RNA) where: Base-Base interactions energy: -291.616 where: short stacking energy: -99.527 Base-Backbone interact. energy: 2.197 local terms energy: -104.402418 where: bonds (distance) C4'-P energy: -25.947 bonds (distance) P-C4' energy: -14.697 flat angles C4'-P-C4' energy: -24.195 flat angles P-C4'-P energy: -11.405 tors. eta vs tors. theta energy: -28.159 Dist. restrs. and SS energy: 10.971 (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: 8 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -571.177539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.177539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.521304 (E_RNA) where: Base-Base interactions energy: -408.379 where: short stacking energy: -158.564 Base-Backbone interact. energy: -0.002 local terms energy: -163.140353 where: bonds (distance) C4'-P energy: -30.489 bonds (distance) P-C4' energy: -27.329 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -27.400 tors. eta vs tors. theta energy: -48.700 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: 4 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -566.879077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.879077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.233617 (E_RNA) where: Base-Base interactions energy: -397.855 where: short stacking energy: -156.033 Base-Backbone interact. energy: -0.128 local terms energy: -169.250273 where: bonds (distance) C4'-P energy: -26.911 bonds (distance) P-C4' energy: -29.893 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -27.354 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 0.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -557.558692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.558692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.282085 (E_RNA) where: Base-Base interactions energy: -406.369 where: short stacking energy: -159.369 Base-Backbone interact. energy: -0.002 local terms energy: -151.910593 where: bonds (distance) C4'-P energy: -25.596 bonds (distance) P-C4' energy: -24.584 flat angles C4'-P-C4' energy: -29.352 flat angles P-C4'-P energy: -22.618 tors. eta vs tors. theta energy: -49.760 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -547.260970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.260970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.594858 (E_RNA) where: Base-Base interactions energy: -392.411 where: short stacking energy: -148.894 Base-Backbone interact. energy: -0.420 local terms energy: -155.455151 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -29.291 flat angles C4'-P-C4' energy: -32.312 flat angles P-C4'-P energy: -19.345 tors. eta vs tors. theta energy: -48.993 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.691 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -548.233793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.233793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.328020 (E_RNA) where: Base-Base interactions energy: -399.039 where: short stacking energy: -156.545 Base-Backbone interact. energy: -0.001 local terms energy: -149.288178 where: bonds (distance) C4'-P energy: -25.217 bonds (distance) P-C4' energy: -17.517 flat angles C4'-P-C4' energy: -33.176 flat angles P-C4'-P energy: -23.988 tors. eta vs tors. theta energy: -49.390 Dist. restrs. and SS energy: 0.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -525.907052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.907052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.168847 (E_RNA) where: Base-Base interactions energy: -379.330 where: short stacking energy: -140.488 Base-Backbone interact. energy: -0.002 local terms energy: -146.836452 where: bonds (distance) C4'-P energy: -20.994 bonds (distance) P-C4' energy: -27.314 flat angles C4'-P-C4' energy: -28.453 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -48.394 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -533.983707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.983707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.717593 (E_RNA) where: Base-Base interactions energy: -382.705 where: short stacking energy: -148.382 Base-Backbone interact. energy: -0.001 local terms energy: -152.177822 where: bonds (distance) C4'-P energy: -27.769 bonds (distance) P-C4' energy: -23.483 flat angles C4'-P-C4' energy: -30.949 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -47.618 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.166 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -458.774148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.774148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.914314 (E_RNA) where: Base-Base interactions energy: -335.992 where: short stacking energy: -124.917 Base-Backbone interact. energy: -2.041 local terms energy: -122.881644 where: bonds (distance) C4'-P energy: -21.369 bonds (distance) P-C4' energy: -20.633 flat angles C4'-P-C4' energy: -24.640 flat angles P-C4'-P energy: -16.634 tors. eta vs tors. theta energy: -39.606 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: 3 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -489.932729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.932729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.408581 (E_RNA) where: Base-Base interactions energy: -357.045 where: short stacking energy: -133.846 Base-Backbone interact. energy: -0.004 local terms energy: -133.359938 where: bonds (distance) C4'-P energy: -24.269 bonds (distance) P-C4' energy: -21.811 flat angles C4'-P-C4' energy: -26.471 flat angles P-C4'-P energy: -17.658 tors. eta vs tors. theta energy: -43.150 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -393.282306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.282306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.082957 (E_RNA) where: Base-Base interactions energy: -287.429 where: short stacking energy: -95.453 Base-Backbone interact. energy: -0.644 local terms energy: -110.009768 where: bonds (distance) C4'-P energy: -26.632 bonds (distance) P-C4' energy: -22.903 flat angles C4'-P-C4' energy: -22.639 flat angles P-C4'-P energy: -10.850 tors. eta vs tors. theta energy: -26.986 Dist. restrs. and SS energy: 4.801 (S_DIST_RNA) chem. 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: -568.885396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.885396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.388912 (E_RNA) where: Base-Base interactions energy: -402.684 where: short stacking energy: -162.843 Base-Backbone interact. energy: -0.001 local terms energy: -166.703270 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -27.733 flat angles C4'-P-C4' energy: -30.116 flat angles P-C4'-P energy: -25.795 tors. eta vs tors. theta energy: -51.787 Dist. restrs. and SS energy: 0.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -561.482191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.482191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.687520 (E_RNA) where: Base-Base interactions energy: -394.374 where: short stacking energy: -154.282 Base-Backbone interact. energy: -0.000 local terms energy: -167.312931 where: bonds (distance) C4'-P energy: -30.570 bonds (distance) P-C4' energy: -25.698 flat angles C4'-P-C4' energy: -33.451 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -51.331 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: 9 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -552.974746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.974746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.092735 (E_RNA) where: Base-Base interactions energy: -400.201 where: short stacking energy: -146.726 Base-Backbone interact. energy: -0.002 local terms energy: -152.890546 where: bonds (distance) C4'-P energy: -22.494 bonds (distance) P-C4' energy: -28.604 flat angles C4'-P-C4' energy: -29.934 flat angles P-C4'-P energy: -21.974 tors. eta vs tors. theta energy: -49.885 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: 446 Temperature: 1.050000 Total energy: -548.524218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.524218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.993165 (E_RNA) where: Base-Base interactions energy: -395.974 where: short stacking energy: -155.334 Base-Backbone interact. energy: -0.002 local terms energy: -153.017698 where: bonds (distance) C4'-P energy: -25.945 bonds (distance) P-C4' energy: -26.514 flat angles C4'-P-C4' energy: -26.669 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: -50.277 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: 7 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -544.982575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.982575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.402975 (E_RNA) where: Base-Base interactions energy: -391.204 where: short stacking energy: -148.368 Base-Backbone interact. energy: -0.012 local terms energy: -154.722032 where: bonds (distance) C4'-P energy: -21.274 bonds (distance) P-C4' energy: -32.972 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -24.338 tors. eta vs tors. theta energy: -49.091 Dist. restrs. and SS energy: 0.420 (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: 1 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -535.076830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.076830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.713620 (E_RNA) where: Base-Base interactions energy: -388.585 where: short stacking energy: -151.685 Base-Backbone interact. energy: -0.004 local terms energy: -147.124236 where: bonds (distance) C4'-P energy: -22.578 bonds (distance) P-C4' energy: -24.459 flat angles C4'-P-C4' energy: -27.683 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -48.942 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -544.661376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.661376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.839481 (E_RNA) where: Base-Base interactions energy: -394.188 where: short stacking energy: -151.190 Base-Backbone interact. energy: -0.047 local terms energy: -150.604694 where: bonds (distance) C4'-P energy: -25.183 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -480.918041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.918041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.995671 (E_RNA) where: Base-Base interactions energy: -340.716 where: short stacking energy: -123.798 Base-Backbone interact. energy: -0.448 local terms energy: -144.831238 where: bonds (distance) C4'-P energy: -30.903 bonds (distance) P-C4' energy: -27.920 flat angles C4'-P-C4' energy: -26.181 flat angles P-C4'-P energy: -20.758 tors. eta vs tors. theta energy: -39.070 Dist. restrs. and SS energy: 5.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -480.247754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.247754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.575260 (E_RNA) where: Base-Base interactions energy: -352.047 where: short stacking energy: -127.505 Base-Backbone interact. energy: -0.016 local terms energy: -129.512500 where: bonds (distance) C4'-P energy: -16.605 bonds (distance) P-C4' energy: -31.107 flat angles C4'-P-C4' energy: -18.856 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -41.848 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -383.890459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.890459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.324645 (E_RNA) where: Base-Base interactions energy: -288.734 where: short stacking energy: -94.860 Base-Backbone interact. energy: 7.474 local terms energy: -110.065026 where: bonds (distance) C4'-P energy: -26.622 bonds (distance) P-C4' energy: -16.852 flat angles C4'-P-C4' energy: -24.103 flat angles P-C4'-P energy: -13.093 tors. eta vs tors. theta energy: -29.395 Dist. restrs. and SS energy: 7.434 (S_DIST_RNA) chem. 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: -565.043280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.043280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.290557 (E_RNA) where: Base-Base interactions energy: -403.918 where: short stacking energy: -153.056 Base-Backbone interact. energy: -0.000 local terms energy: -161.372024 where: bonds (distance) C4'-P energy: -25.515 bonds (distance) P-C4' energy: -26.741 flat angles C4'-P-C4' energy: -34.133 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -51.868 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -568.469444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.469444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.826185 (E_RNA) where: Base-Base interactions energy: -407.857 where: short stacking energy: -160.801 Base-Backbone interact. energy: -0.000 local terms energy: -160.968752 where: bonds (distance) C4'-P energy: -27.866 bonds (distance) P-C4' energy: -27.033 flat angles C4'-P-C4' energy: -31.726 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -551.827488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.827488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.554330 (E_RNA) where: Base-Base interactions energy: -399.488 where: short stacking energy: -154.334 Base-Backbone interact. energy: -0.042 local terms energy: -153.023686 where: bonds (distance) C4'-P energy: -26.060 bonds (distance) P-C4' energy: -26.601 flat angles C4'-P-C4' energy: -27.952 flat angles P-C4'-P energy: -22.992 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -557.044679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.044679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.601398 (E_RNA) where: Base-Base interactions energy: -390.581 where: short stacking energy: -152.423 Base-Backbone interact. energy: 1.869 local terms energy: -169.313723 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -29.393 flat angles C4'-P-C4' energy: -33.038 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -51.258 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -542.512120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.512120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.779838 (E_RNA) where: Base-Base interactions energy: -387.491 where: short stacking energy: -147.851 Base-Backbone interact. energy: -0.002 local terms energy: -155.287447 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -22.696 flat angles C4'-P-C4' energy: -33.409 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: -50.685 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -548.386313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.386313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.940498 (E_RNA) where: Base-Base interactions energy: -396.216 where: short stacking energy: -152.763 Base-Backbone interact. energy: -0.004 local terms energy: -152.720970 where: bonds (distance) C4'-P energy: -26.085 bonds (distance) P-C4' energy: -22.280 flat angles C4'-P-C4' energy: -32.185 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -533.971661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.971661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.484257 (E_RNA) where: Base-Base interactions energy: -379.610 where: short stacking energy: -144.652 Base-Backbone interact. energy: -0.001 local terms energy: -154.873242 where: bonds (distance) C4'-P energy: -30.286 bonds (distance) P-C4' energy: -23.980 flat angles C4'-P-C4' energy: -27.644 flat angles P-C4'-P energy: -21.895 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -508.774399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.774399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.776620 (E_RNA) where: Base-Base interactions energy: -380.829 where: short stacking energy: -142.146 Base-Backbone interact. energy: -0.030 local terms energy: -128.917428 where: bonds (distance) C4'-P energy: -22.378 bonds (distance) P-C4' energy: -17.983 flat angles C4'-P-C4' energy: -23.287 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: -44.902 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -467.538038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.538038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.203495 (E_RNA) where: Base-Base interactions energy: -337.555 where: short stacking energy: -118.827 Base-Backbone interact. energy: 0.850 local terms energy: -136.498293 where: bonds (distance) C4'-P energy: -22.643 bonds (distance) P-C4' energy: -22.874 flat angles C4'-P-C4' energy: -28.498 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -38.523 Dist. restrs. and SS energy: 5.665 (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: 2 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -377.626316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.626316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.403053 (E_RNA) where: Base-Base interactions energy: -281.642 where: short stacking energy: -99.686 Base-Backbone interact. energy: -0.139 local terms energy: -116.621406 where: bonds (distance) C4'-P energy: -23.333 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -17.712 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -33.955 Dist. restrs. and SS energy: 20.777 (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: 9 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -570.135121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.135121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.313846 (E_RNA) where: Base-Base interactions energy: -409.622 where: short stacking energy: -158.575 Base-Backbone interact. energy: -0.001 local terms energy: -160.691103 where: bonds (distance) C4'-P energy: -22.543 bonds (distance) P-C4' energy: -27.726 flat angles C4'-P-C4' energy: -34.325 flat angles P-C4'-P energy: -27.141 tors. eta vs tors. theta energy: -48.956 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: 4 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -567.647139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.647139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.914680 (E_RNA) where: Base-Base interactions energy: -408.186 where: short stacking energy: -156.494 Base-Backbone interact. energy: -0.002 local terms energy: -159.727363 where: bonds (distance) C4'-P energy: -30.105 bonds (distance) P-C4' energy: -23.472 flat angles C4'-P-C4' energy: -31.251 flat angles P-C4'-P energy: -24.815 tors. eta vs tors. theta energy: -50.084 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -547.248041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.248041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.019417 (E_RNA) where: Base-Base interactions energy: -393.590 where: short stacking energy: -152.560 Base-Backbone interact. energy: -0.002 local terms energy: -156.942377 where: bonds (distance) C4'-P energy: -21.292 bonds (distance) P-C4' energy: -30.569 flat angles C4'-P-C4' energy: -33.101 flat angles P-C4'-P energy: -21.120 tors. eta vs tors. theta energy: -50.861 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.515 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -548.811033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.811033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.883930 (E_RNA) where: Base-Base interactions energy: -400.767 where: short stacking energy: -153.393 Base-Backbone interact. energy: -0.007 local terms energy: -148.110457 where: bonds (distance) C4'-P energy: -26.599 bonds (distance) P-C4' energy: -22.141 flat angles C4'-P-C4' energy: -32.561 flat angles P-C4'-P energy: -18.198 tors. eta vs tors. theta energy: -48.610 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: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -550.541190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.541190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.132275 (E_RNA) where: Base-Base interactions energy: -390.049 where: short stacking energy: -154.870 Base-Backbone interact. energy: -0.004 local terms energy: -161.079940 where: bonds (distance) C4'-P energy: -22.289 bonds (distance) P-C4' energy: -33.227 flat angles C4'-P-C4' energy: -30.607 flat angles P-C4'-P energy: -24.691 tors. eta vs tors. theta energy: -50.266 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -534.240319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.240319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.397857 (E_RNA) where: Base-Base interactions energy: -377.012 where: short stacking energy: -141.554 Base-Backbone interact. energy: -0.004 local terms energy: -157.381511 where: bonds (distance) C4'-P energy: -32.150 bonds (distance) P-C4' energy: -24.599 flat angles C4'-P-C4' energy: -27.309 flat angles P-C4'-P energy: -23.588 tors. eta vs tors. theta energy: -49.735 Dist. restrs. and SS energy: 0.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -522.749462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.749462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.288864 (E_RNA) where: Base-Base interactions energy: -376.839 where: short stacking energy: -141.647 Base-Backbone interact. energy: 0.857 local terms energy: -147.306861 where: bonds (distance) C4'-P energy: -22.735 bonds (distance) P-C4' energy: -27.077 flat angles C4'-P-C4' energy: -28.354 flat angles P-C4'-P energy: -22.082 tors. eta vs tors. theta energy: -47.059 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -502.533951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.533951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.309045 (E_RNA) where: Base-Base interactions energy: -366.571 where: short stacking energy: -139.923 Base-Backbone interact. energy: -0.032 local terms energy: -136.705274 where: bonds (distance) C4'-P energy: -20.753 bonds (distance) P-C4' energy: -25.329 flat angles C4'-P-C4' energy: -25.897 flat angles P-C4'-P energy: -18.477 tors. eta vs tors. theta energy: -46.249 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: 10 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -457.005859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.005859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.642592 (E_RNA) where: Base-Base interactions energy: -344.742 where: short stacking energy: -134.698 Base-Backbone interact. energy: 0.055 local terms energy: -116.955549 where: bonds (distance) C4'-P energy: -25.039 bonds (distance) P-C4' energy: -15.685 flat angles C4'-P-C4' energy: -25.573 flat angles P-C4'-P energy: -15.249 tors. eta vs tors. theta energy: -35.409 Dist. restrs. and SS energy: 4.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -375.776982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.776982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.378978 (E_RNA) where: Base-Base interactions energy: -280.339 where: short stacking energy: -94.850 Base-Backbone interact. energy: 0.355 local terms energy: -104.395223 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -22.484 flat angles C4'-P-C4' energy: -23.254 flat angles P-C4'-P energy: -7.147 tors. eta vs tors. theta energy: -25.103 Dist. restrs. and SS energy: 8.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -564.491623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.491623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.149997 (E_RNA) where: Base-Base interactions energy: -398.894 where: short stacking energy: -159.516 Base-Backbone interact. energy: -0.001 local terms energy: -166.411817 where: bonds (distance) C4'-P energy: -30.507 bonds (distance) P-C4' energy: -27.727 flat angles C4'-P-C4' energy: -32.352 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.613 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.156 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -564.653438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.653438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.175772 (E_RNA) where: Base-Base interactions energy: -397.371 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.000 local terms energy: -167.804541 where: bonds (distance) C4'-P energy: -26.497 bonds (distance) P-C4' energy: -27.441 flat angles C4'-P-C4' energy: -34.015 flat angles P-C4'-P energy: -29.229 tors. eta vs tors. theta energy: -50.623 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -544.180506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.180506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.442835 (E_RNA) where: Base-Base interactions energy: -402.049 where: short stacking energy: -155.505 Base-Backbone interact. energy: -0.002 local terms energy: -143.270006 where: bonds (distance) C4'-P energy: -18.061 bonds (distance) P-C4' energy: -24.826 flat angles C4'-P-C4' energy: -29.582 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: -49.363 Dist. restrs. and SS energy: 0.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.878 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -557.960036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.960036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.180736 (E_RNA) where: Base-Base interactions energy: -394.702 where: short stacking energy: -149.367 Base-Backbone interact. energy: -0.001 local terms energy: -163.477865 where: bonds (distance) C4'-P energy: -26.142 bonds (distance) P-C4' energy: -30.025 flat angles C4'-P-C4' energy: -30.978 flat angles P-C4'-P energy: -25.190 tors. eta vs tors. theta energy: -51.142 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: 449 Temperature: 1.100000 Total energy: -541.693043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.693043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.006843 (E_RNA) where: Base-Base interactions energy: -392.271 where: short stacking energy: -150.292 Base-Backbone interact. energy: -0.016 local terms energy: -149.719142 where: bonds (distance) C4'-P energy: -18.427 bonds (distance) P-C4' energy: -26.883 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -26.725 tors. eta vs tors. theta energy: -46.947 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: 5 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -543.188150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.188150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.086659 (E_RNA) where: Base-Base interactions energy: -392.762 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.167 local terms energy: -151.157008 where: bonds (distance) C4'-P energy: -19.967 bonds (distance) P-C4' energy: -27.205 flat angles C4'-P-C4' energy: -34.400 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -48.874 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -522.762226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.762226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.519901 (E_RNA) where: Base-Base interactions energy: -385.346 where: short stacking energy: -148.600 Base-Backbone interact. energy: -0.004 local terms energy: -138.169384 where: bonds (distance) C4'-P energy: -24.633 bonds (distance) P-C4' energy: -22.759 flat angles C4'-P-C4' energy: -23.326 flat angles P-C4'-P energy: -21.269 tors. eta vs tors. theta energy: -46.183 Dist. restrs. and SS energy: 0.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -443.265648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.265648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.555633 (E_RNA) where: Base-Base interactions energy: -322.813 where: short stacking energy: -114.345 Base-Backbone interact. energy: -0.567 local terms energy: -122.175491 where: bonds (distance) C4'-P energy: -25.581 bonds (distance) P-C4' energy: -21.142 flat angles C4'-P-C4' energy: -23.892 flat angles P-C4'-P energy: -17.025 tors. eta vs tors. theta energy: -34.535 Dist. restrs. and SS energy: 2.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -482.296347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.296347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.460037 (E_RNA) where: Base-Base interactions energy: -349.142 where: short stacking energy: -133.583 Base-Backbone interact. energy: -0.001 local terms energy: -134.316549 where: bonds (distance) C4'-P energy: -27.617 bonds (distance) P-C4' energy: -18.293 flat angles C4'-P-C4' energy: -25.375 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -43.289 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: 10, replica: 2 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -379.464192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.464192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.450299 (E_RNA) where: Base-Base interactions energy: -281.797 where: short stacking energy: -92.203 Base-Backbone interact. energy: 0.756 local terms energy: -103.409200 where: bonds (distance) C4'-P energy: -13.793 bonds (distance) P-C4' energy: -22.841 flat angles C4'-P-C4' energy: -20.586 flat angles P-C4'-P energy: -18.531 tors. eta vs tors. theta energy: -27.658 Dist. restrs. and SS energy: 4.986 (S_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: 450 Temperature: 0.900000 Total energy: -566.456985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.456985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.907082 (E_RNA) where: Base-Base interactions energy: -403.972 where: short stacking energy: -154.578 Base-Backbone interact. energy: -0.045 local terms energy: -162.889812 where: bonds (distance) C4'-P energy: -28.780 bonds (distance) P-C4' energy: -27.882 flat angles C4'-P-C4' energy: -29.433 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -50.610 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -563.627393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.627393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.865651 (E_RNA) where: Base-Base interactions energy: -394.271 where: short stacking energy: -155.100 Base-Backbone interact. energy: -0.003 local terms energy: -169.591880 where: bonds (distance) C4'-P energy: -33.752 bonds (distance) P-C4' energy: -26.691 flat angles C4'-P-C4' energy: -33.588 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -51.525 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: 6 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -553.597785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.597785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.715525 (E_RNA) where: Base-Base interactions energy: -389.163 where: short stacking energy: -148.594 Base-Backbone interact. energy: -0.173 local terms energy: -165.379161 where: bonds (distance) C4'-P energy: -25.532 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -30.626 flat angles P-C4'-P energy: -25.278 tors. eta vs tors. theta energy: -48.991 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: 4, replica: 7 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -537.678325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.678325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.847015 (E_RNA) where: Base-Base interactions energy: -392.281 where: short stacking energy: -151.882 Base-Backbone interact. energy: -0.001 local terms energy: -150.602465 where: bonds (distance) C4'-P energy: -23.296 bonds (distance) P-C4' energy: -23.579 flat angles C4'-P-C4' energy: -31.274 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -52.376 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.038 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -541.753955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.753955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.026538 (E_RNA) where: Base-Base interactions energy: -381.349 where: short stacking energy: -142.307 Base-Backbone interact. energy: -0.594 local terms energy: -160.083217 where: bonds (distance) C4'-P energy: -31.487 bonds (distance) P-C4' energy: -30.528 flat angles C4'-P-C4' energy: -28.829 flat angles P-C4'-P energy: -20.765 tors. eta vs tors. theta energy: -48.475 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: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -535.892681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.892681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.159290 (E_RNA) where: Base-Base interactions energy: -390.008 where: short stacking energy: -148.746 Base-Backbone interact. energy: -0.008 local terms energy: -146.144045 where: bonds (distance) C4'-P energy: -16.214 bonds (distance) P-C4' energy: -29.150 flat angles C4'-P-C4' energy: -27.043 flat angles P-C4'-P energy: -24.458 tors. eta vs tors. theta energy: -49.278 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: 7, replica: 1 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -505.468661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.468661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.007777 (E_RNA) where: Base-Base interactions energy: -365.902 where: short stacking energy: -139.207 Base-Backbone interact. energy: -0.015 local terms energy: -140.091103 where: bonds (distance) C4'-P energy: -21.809 bonds (distance) P-C4' energy: -22.966 flat angles C4'-P-C4' energy: -27.439 flat angles P-C4'-P energy: -21.659 tors. eta vs tors. theta energy: -46.218 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -439.734439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.734439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.146472 (E_RNA) where: Base-Base interactions energy: -323.878 where: short stacking energy: -110.998 Base-Backbone interact. energy: -0.046 local terms energy: -118.282016 where: bonds (distance) C4'-P energy: -18.516 bonds (distance) P-C4' energy: -21.975 flat angles C4'-P-C4' energy: -31.037 flat angles P-C4'-P energy: -16.048 tors. eta vs tors. theta energy: -30.705 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.060 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -503.565504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.565504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.882110 (E_RNA) where: Base-Base interactions energy: -362.563 where: short stacking energy: -137.388 Base-Backbone interact. energy: -0.024 local terms energy: -141.295022 where: bonds (distance) C4'-P energy: -28.916 bonds (distance) P-C4' energy: -25.068 flat angles C4'-P-C4' energy: -24.187 flat angles P-C4'-P energy: -15.612 tors. eta vs tors. theta energy: -47.513 Dist. restrs. and SS energy: 0.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -426.438919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.438919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.415527 (E_RNA) where: Base-Base interactions energy: -324.156 where: short stacking energy: -114.962 Base-Backbone interact. energy: -0.160 local terms energy: -113.099780 where: bonds (distance) C4'-P energy: -17.692 bonds (distance) P-C4' energy: -24.094 flat angles C4'-P-C4' energy: -29.233 flat angles P-C4'-P energy: -10.753 tors. eta vs tors. theta energy: -31.329 Dist. restrs. and SS energy: 10.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -572.731371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.731371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.900610 (E_RNA) where: Base-Base interactions energy: -407.191 where: short stacking energy: -160.032 Base-Backbone interact. energy: -0.122 local terms energy: -165.587846 where: bonds (distance) C4'-P energy: -24.884 bonds (distance) P-C4' energy: -34.018 flat angles C4'-P-C4' energy: -31.918 flat angles P-C4'-P energy: -24.361 tors. eta vs tors. theta energy: -50.407 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -554.994860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.994860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.093111 (E_RNA) where: Base-Base interactions energy: -404.074 where: short stacking energy: -154.243 Base-Backbone interact. energy: -0.002 local terms energy: -151.016548 where: bonds (distance) C4'-P energy: -25.097 bonds (distance) P-C4' energy: -20.353 flat angles C4'-P-C4' energy: -31.074 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -48.074 Dist. restrs. and SS energy: 0.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -559.837610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.837610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.162684 (E_RNA) where: Base-Base interactions energy: -401.059 where: short stacking energy: -156.502 Base-Backbone interact. energy: -0.296 local terms energy: -158.807855 where: bonds (distance) C4'-P energy: -24.685 bonds (distance) P-C4' energy: -31.020 flat angles C4'-P-C4' energy: -31.888 flat angles P-C4'-P energy: -21.214 tors. eta vs tors. theta energy: -50.002 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: 8 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -549.812065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.812065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.211876 (E_RNA) where: Base-Base interactions energy: -401.823 where: short stacking energy: -152.779 Base-Backbone interact. energy: -0.019 local terms energy: -148.370432 where: bonds (distance) C4'-P energy: -23.971 bonds (distance) P-C4' energy: -22.608 flat angles C4'-P-C4' energy: -33.025 flat angles P-C4'-P energy: -19.592 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -542.788751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.788751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.969121 (E_RNA) where: Base-Base interactions energy: -401.806 where: short stacking energy: -152.112 Base-Backbone interact. energy: -0.001 local terms energy: -141.161897 where: bonds (distance) C4'-P energy: -17.121 bonds (distance) P-C4' energy: -27.584 flat angles C4'-P-C4' energy: -32.210 flat angles P-C4'-P energy: -15.817 tors. eta vs tors. theta energy: -48.430 Dist. restrs. and SS energy: 0.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -518.751100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.751100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.368705 (E_RNA) where: Base-Base interactions energy: -368.627 where: short stacking energy: -141.750 Base-Backbone interact. energy: -0.003 local terms energy: -150.738488 where: bonds (distance) C4'-P energy: -23.272 bonds (distance) P-C4' energy: -27.766 flat angles C4'-P-C4' energy: -29.675 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -48.825 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: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -525.985970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.985970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.886316 (E_RNA) where: Base-Base interactions energy: -389.209 where: short stacking energy: -146.153 Base-Backbone interact. energy: -0.005 local terms energy: -137.912128 where: bonds (distance) C4'-P energy: -23.996 bonds (distance) P-C4' energy: -20.312 flat angles C4'-P-C4' energy: -24.543 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: -47.608 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.241 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -504.991858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.991858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.061567 (E_RNA) where: Base-Base interactions energy: -373.126 where: short stacking energy: -141.988 Base-Backbone interact. energy: -0.006 local terms energy: -134.068971 where: bonds (distance) C4'-P energy: -22.676 bonds (distance) P-C4' energy: -22.275 flat angles C4'-P-C4' energy: -21.422 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -46.074 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.139 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -441.024054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.024054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.097112 (E_RNA) where: Base-Base interactions energy: -311.300 where: short stacking energy: -112.526 Base-Backbone interact. energy: 5.011 local terms energy: -140.808238 where: bonds (distance) C4'-P energy: -22.429 bonds (distance) P-C4' energy: -30.065 flat angles C4'-P-C4' energy: -30.771 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 6.073 (S_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: 451 Temperature: 1.350000 Total energy: -407.732162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.732162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.463152 (E_RNA) where: Base-Base interactions energy: -305.910 where: short stacking energy: -107.043 Base-Backbone interact. energy: -0.607 local terms energy: -104.946055 where: bonds (distance) C4'-P energy: -21.150 bonds (distance) P-C4' energy: -14.867 flat angles C4'-P-C4' energy: -24.371 flat angles P-C4'-P energy: -11.053 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 3.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -560.127455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.127455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.674825 (E_RNA) where: Base-Base interactions energy: -399.524 where: short stacking energy: -154.295 Base-Backbone interact. energy: -0.018 local terms energy: -161.133737 where: bonds (distance) C4'-P energy: -29.770 bonds (distance) P-C4' energy: -28.899 flat angles C4'-P-C4' energy: -29.117 flat angles P-C4'-P energy: -24.944 tors. eta vs tors. theta energy: -48.404 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: 2, replica: 9 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -561.969739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.969739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.190123 (E_RNA) where: Base-Base interactions energy: -394.751 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.041 local terms energy: -167.398519 where: bonds (distance) C4'-P energy: -27.407 bonds (distance) P-C4' energy: -29.936 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -50.133 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: 4 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -554.403170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.403170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.583934 (E_RNA) where: Base-Base interactions energy: -402.064 where: short stacking energy: -156.699 Base-Backbone interact. energy: -0.042 local terms energy: -152.477163 where: bonds (distance) C4'-P energy: -29.005 bonds (distance) P-C4' energy: -22.712 flat angles C4'-P-C4' energy: -28.113 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -48.983 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -547.535871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.535871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.080342 (E_RNA) where: Base-Base interactions energy: -384.092 where: short stacking energy: -144.492 Base-Backbone interact. energy: -0.001 local terms energy: -163.988096 where: bonds (distance) C4'-P energy: -27.982 bonds (distance) P-C4' energy: -30.161 flat angles C4'-P-C4' energy: -32.698 flat angles P-C4'-P energy: -25.610 tors. eta vs tors. theta energy: -47.537 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -532.979096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.979096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.017292 (E_RNA) where: Base-Base interactions energy: -385.863 where: short stacking energy: -143.174 Base-Backbone interact. energy: -0.004 local terms energy: -148.150210 where: bonds (distance) C4'-P energy: -20.700 bonds (distance) P-C4' energy: -25.756 flat angles C4'-P-C4' energy: -26.793 flat angles P-C4'-P energy: -27.591 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -522.703104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.703104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.730484 (E_RNA) where: Base-Base interactions energy: -368.828 where: short stacking energy: -140.675 Base-Backbone interact. energy: -0.159 local terms energy: -154.972954 where: bonds (distance) C4'-P energy: -26.752 bonds (distance) P-C4' energy: -28.566 flat angles C4'-P-C4' energy: -30.335 flat angles P-C4'-P energy: -20.674 tors. eta vs tors. theta energy: -48.646 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.229 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -522.523217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.523217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.026549 (E_RNA) where: Base-Base interactions energy: -371.779 where: short stacking energy: -141.146 Base-Backbone interact. energy: -0.013 local terms energy: -151.234910 where: bonds (distance) C4'-P energy: -26.482 bonds (distance) P-C4' energy: -26.162 flat angles C4'-P-C4' energy: -26.035 flat angles P-C4'-P energy: -22.523 tors. eta vs tors. theta energy: -50.031 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -520.590364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.590364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.737291 (E_RNA) where: Base-Base interactions energy: -372.631 where: short stacking energy: -143.758 Base-Backbone interact. energy: -0.001 local terms energy: -148.104837 where: bonds (distance) C4'-P energy: -25.563 bonds (distance) P-C4' energy: -31.061 flat angles C4'-P-C4' energy: -25.076 flat angles P-C4'-P energy: -20.224 tors. eta vs tors. theta energy: -46.180 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: 9, replica: 10 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -454.027762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.027762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.859963 (E_RNA) where: Base-Base interactions energy: -337.064 where: short stacking energy: -125.806 Base-Backbone interact. energy: -1.587 local terms energy: -122.452471 where: bonds (distance) C4'-P energy: -23.555 bonds (distance) P-C4' energy: -18.138 flat angles C4'-P-C4' energy: -21.078 flat angles P-C4'-P energy: -21.169 tors. eta vs tors. theta energy: -38.512 Dist. restrs. and SS energy: 6.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.244 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -446.223403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.223403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.922439 (E_RNA) where: Base-Base interactions energy: -326.956 where: short stacking energy: -121.883 Base-Backbone interact. energy: -0.488 local terms energy: -122.478598 where: bonds (distance) C4'-P energy: -25.885 bonds (distance) P-C4' energy: -20.084 flat angles C4'-P-C4' energy: -26.510 flat angles P-C4'-P energy: -13.207 tors. eta vs tors. theta energy: -36.793 Dist. restrs. and SS energy: 3.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -560.656886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.656886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.153410 (E_RNA) where: Base-Base interactions energy: -397.238 where: short stacking energy: -148.552 Base-Backbone interact. energy: -0.002 local terms energy: -163.913600 where: bonds (distance) C4'-P energy: -24.084 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -34.821 flat angles P-C4'-P energy: -24.853 tors. eta vs tors. theta energy: -48.209 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -562.837484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.837484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.046537 (E_RNA) where: Base-Base interactions energy: -404.473 where: short stacking energy: -158.558 Base-Backbone interact. energy: -0.001 local terms energy: -158.571837 where: bonds (distance) C4'-P energy: -27.428 bonds (distance) P-C4' energy: -26.360 flat angles C4'-P-C4' energy: -31.205 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: -50.300 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: 453 Temperature: 1.000000 Total energy: -554.301612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.301612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.474185 (E_RNA) where: Base-Base interactions energy: -396.678 where: short stacking energy: -158.853 Base-Backbone interact. energy: -0.001 local terms energy: -158.795495 where: bonds (distance) C4'-P energy: -24.933 bonds (distance) P-C4' energy: -30.904 flat angles C4'-P-C4' energy: -30.735 flat angles P-C4'-P energy: -23.575 tors. eta vs tors. theta energy: -48.649 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: 4, replica: 7 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -550.220013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.220013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.806221 (E_RNA) where: Base-Base interactions energy: -392.802 where: short stacking energy: -154.984 Base-Backbone interact. energy: -0.002 local terms energy: -158.002296 where: bonds (distance) C4'-P energy: -22.057 bonds (distance) P-C4' energy: -28.241 flat angles C4'-P-C4' energy: -29.348 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -51.475 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -527.807646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.807646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.315672 (E_RNA) where: Base-Base interactions energy: -373.482 where: short stacking energy: -141.370 Base-Backbone interact. energy: -0.003 local terms energy: -154.829720 where: bonds (distance) C4'-P energy: -29.204 bonds (distance) P-C4' energy: -21.681 flat angles C4'-P-C4' energy: -32.320 flat angles P-C4'-P energy: -24.165 tors. eta vs tors. theta energy: -47.461 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -519.241374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.241374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.340303 (E_RNA) where: Base-Base interactions energy: -380.799 where: short stacking energy: -147.804 Base-Backbone interact. energy: -0.012 local terms energy: -139.717482 where: bonds (distance) C4'-P energy: -26.702 bonds (distance) P-C4' energy: -24.812 flat angles C4'-P-C4' energy: -22.193 flat angles P-C4'-P energy: -16.357 tors. eta vs tors. theta energy: -49.653 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.188 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -529.195450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.195450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.579236 (E_RNA) where: Base-Base interactions energy: -382.170 where: short stacking energy: -146.832 Base-Backbone interact. energy: -0.042 local terms energy: -147.366882 where: bonds (distance) C4'-P energy: -27.109 bonds (distance) P-C4' energy: -24.003 flat angles C4'-P-C4' energy: -29.624 flat angles P-C4'-P energy: -19.188 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -507.520452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.520452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.134371 (E_RNA) where: Base-Base interactions energy: -377.322 where: short stacking energy: -140.407 Base-Backbone interact. energy: -0.589 local terms energy: -130.223664 where: bonds (distance) C4'-P energy: -22.699 bonds (distance) P-C4' energy: -23.402 flat angles C4'-P-C4' energy: -23.324 flat angles P-C4'-P energy: -15.956 tors. eta vs tors. theta energy: -44.842 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -465.601180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.601180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.793322 (E_RNA) where: Base-Base interactions energy: -333.391 where: short stacking energy: -118.659 Base-Backbone interact. energy: 2.384 local terms energy: -136.687848 where: bonds (distance) C4'-P energy: -20.567 bonds (distance) P-C4' energy: -30.531 flat angles C4'-P-C4' energy: -25.760 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -37.303 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.901 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -449.467766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.467766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.036961 (E_RNA) where: Base-Base interactions energy: -333.263 where: short stacking energy: -124.720 Base-Backbone interact. energy: 0.990 local terms energy: -122.764013 where: bonds (distance) C4'-P energy: -19.883 bonds (distance) P-C4' energy: -20.532 flat angles C4'-P-C4' energy: -28.875 flat angles P-C4'-P energy: -16.884 tors. eta vs tors. theta energy: -36.590 Dist. restrs. and SS energy: 5.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -566.653357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.653357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.915646 (E_RNA) where: Base-Base interactions energy: -409.386 where: short stacking energy: -158.636 Base-Backbone interact. energy: -0.002 local terms energy: -157.527912 where: bonds (distance) C4'-P energy: -25.622 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -27.733 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -50.258 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: 454 Temperature: 0.950000 Total energy: -569.906484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.906484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.102467 (E_RNA) where: Base-Base interactions energy: -412.808 where: short stacking energy: -158.087 Base-Backbone interact. energy: -0.001 local terms energy: -157.292510 where: bonds (distance) C4'-P energy: -24.590 bonds (distance) P-C4' energy: -26.064 flat angles C4'-P-C4' energy: -30.219 flat angles P-C4'-P energy: -24.580 tors. eta vs tors. theta energy: -51.839 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: 7 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -564.364241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.364241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.716263 (E_RNA) where: Base-Base interactions energy: -398.121 where: short stacking energy: -151.400 Base-Backbone interact. energy: -0.001 local terms energy: -166.594950 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -30.216 flat angles C4'-P-C4' energy: -31.172 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -50.316 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: 4, replica: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -550.283085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.283085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.448900 (E_RNA) where: Base-Base interactions energy: -398.182 where: short stacking energy: -155.051 Base-Backbone interact. energy: -0.008 local terms energy: -152.258896 where: bonds (distance) C4'-P energy: -29.190 bonds (distance) P-C4' energy: -25.725 flat angles C4'-P-C4' energy: -30.676 flat angles P-C4'-P energy: -17.095 tors. eta vs tors. theta energy: -49.573 Dist. restrs. and SS energy: 0.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -547.833561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.833561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.560665 (E_RNA) where: Base-Base interactions energy: -393.779 where: short stacking energy: -159.111 Base-Backbone interact. energy: -0.006 local terms energy: -154.775595 where: bonds (distance) C4'-P energy: -27.807 bonds (distance) P-C4' energy: -21.086 flat angles C4'-P-C4' energy: -32.636 flat angles P-C4'-P energy: -23.368 tors. eta vs tors. theta energy: -49.877 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: 6, replica: 1 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -516.810421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.810421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.888764 (E_RNA) where: Base-Base interactions energy: -370.728 where: short stacking energy: -145.486 Base-Backbone interact. energy: -0.177 local terms energy: -146.983842 where: bonds (distance) C4'-P energy: -24.456 bonds (distance) P-C4' energy: -26.293 flat angles C4'-P-C4' energy: -28.239 flat angles P-C4'-P energy: -21.866 tors. eta vs tors. theta energy: -46.129 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -531.677374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.677374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.249679 (E_RNA) where: Base-Base interactions energy: -383.939 where: short stacking energy: -146.644 Base-Backbone interact. energy: -0.002 local terms energy: -148.308847 where: bonds (distance) C4'-P energy: -27.264 bonds (distance) P-C4' energy: -24.788 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -14.148 tors. eta vs tors. theta energy: -50.211 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -518.722865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.722865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.388256 (E_RNA) where: Base-Base interactions energy: -378.509 where: short stacking energy: -148.190 Base-Backbone interact. energy: -0.004 local terms energy: -140.875685 where: bonds (distance) C4'-P energy: -16.878 bonds (distance) P-C4' energy: -26.534 flat angles C4'-P-C4' energy: -29.012 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -47.264 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -468.591224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.591224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.431447 (E_RNA) where: Base-Base interactions energy: -336.345 where: short stacking energy: -119.015 Base-Backbone interact. energy: -0.887 local terms energy: -135.199427 where: bonds (distance) C4'-P energy: -19.077 bonds (distance) P-C4' energy: -30.537 flat angles C4'-P-C4' energy: -27.946 flat angles P-C4'-P energy: -19.265 tors. eta vs tors. theta energy: -38.374 Dist. restrs. and SS energy: 3.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -424.465996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.465996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.138432 (E_RNA) where: Base-Base interactions energy: -321.960 where: short stacking energy: -112.118 Base-Backbone interact. energy: -0.628 local terms energy: -105.549614 where: bonds (distance) C4'-P energy: -19.649 bonds (distance) P-C4' energy: -21.724 flat angles C4'-P-C4' energy: -14.675 flat angles P-C4'-P energy: -12.679 tors. eta vs tors. theta energy: -36.824 Dist. restrs. and SS energy: 3.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -574.006583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.006583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.498029 (E_RNA) where: Base-Base interactions energy: -407.165 where: short stacking energy: -154.831 Base-Backbone interact. energy: -0.001 local terms energy: -167.332104 where: bonds (distance) C4'-P energy: -30.799 bonds (distance) P-C4' energy: -30.729 flat angles C4'-P-C4' energy: -29.961 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -49.644 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -570.983767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.983767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.189918 (E_RNA) where: Base-Base interactions energy: -400.499 where: short stacking energy: -152.567 Base-Backbone interact. energy: -0.001 local terms energy: -170.690491 where: bonds (distance) C4'-P energy: -30.321 bonds (distance) P-C4' energy: -33.677 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -50.877 Dist. restrs. and SS energy: 0.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -561.484870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.484870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.784601 (E_RNA) where: Base-Base interactions energy: -402.583 where: short stacking energy: -152.310 Base-Backbone interact. energy: -0.002 local terms energy: -159.200233 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -23.272 flat angles C4'-P-C4' energy: -30.263 flat angles P-C4'-P energy: -24.497 tors. eta vs tors. theta energy: -50.935 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: 9 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -552.454436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.454436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.720473 (E_RNA) where: Base-Base interactions energy: -397.463 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.213 local terms energy: -155.045245 where: bonds (distance) C4'-P energy: -24.569 bonds (distance) P-C4' energy: -24.863 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: -48.729 Dist. restrs. and SS energy: 0.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -545.212190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.212190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.636391 (E_RNA) where: Base-Base interactions energy: -387.525 where: short stacking energy: -152.092 Base-Backbone interact. energy: -0.003 local terms energy: -158.107969 where: bonds (distance) C4'-P energy: -26.799 bonds (distance) P-C4' energy: -27.500 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -27.691 tors. eta vs tors. theta energy: -47.708 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -543.452767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.452767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.977699 (E_RNA) where: Base-Base interactions energy: -384.556 where: short stacking energy: -147.475 Base-Backbone interact. energy: -0.000 local terms energy: -159.421226 where: bonds (distance) C4'-P energy: -28.508 bonds (distance) P-C4' energy: -30.269 flat angles C4'-P-C4' energy: -30.401 flat angles P-C4'-P energy: -21.320 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -533.647517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.647517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.243336 (E_RNA) where: Base-Base interactions energy: -382.829 where: short stacking energy: -142.379 Base-Backbone interact. energy: -0.011 local terms energy: -151.402741 where: bonds (distance) C4'-P energy: -27.302 bonds (distance) P-C4' energy: -28.239 flat angles C4'-P-C4' energy: -28.921 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -46.494 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: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -505.080811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.080811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.633528 (E_RNA) where: Base-Base interactions energy: -380.789 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.002 local terms energy: -124.842669 where: bonds (distance) C4'-P energy: -6.239 bonds (distance) P-C4' energy: -27.785 flat angles C4'-P-C4' energy: -23.751 flat angles P-C4'-P energy: -19.245 tors. eta vs tors. theta energy: -47.823 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: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -473.498148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.498148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.600676 (E_RNA) where: Base-Base interactions energy: -357.526 where: short stacking energy: -127.320 Base-Backbone interact. energy: 1.490 local terms energy: -118.564913 where: bonds (distance) C4'-P energy: -21.293 bonds (distance) P-C4' energy: -13.946 flat angles C4'-P-C4' energy: -27.654 flat angles P-C4'-P energy: -17.876 tors. eta vs tors. theta energy: -37.797 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -436.223348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.223348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.521322 (E_RNA) where: Base-Base interactions energy: -322.053 where: short stacking energy: -119.526 Base-Backbone interact. energy: -0.096 local terms energy: -121.373162 where: bonds (distance) C4'-P energy: -22.672 bonds (distance) P-C4' energy: -22.910 flat angles C4'-P-C4' energy: -22.821 flat angles P-C4'-P energy: -18.482 tors. eta vs tors. theta energy: -34.488 Dist. restrs. and SS energy: 7.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -575.089796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.089796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.672680 (E_RNA) where: Base-Base interactions energy: -409.997 where: short stacking energy: -159.948 Base-Backbone interact. energy: -0.000 local terms energy: -165.675092 where: bonds (distance) C4'-P energy: -30.934 bonds (distance) P-C4' energy: -27.127 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -25.726 tors. eta vs tors. theta energy: -50.939 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: 2, replica: 4 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -556.220973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.220973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.596542 (E_RNA) where: Base-Base interactions energy: -406.467 where: short stacking energy: -157.660 Base-Backbone interact. energy: -0.002 local terms energy: -150.128153 where: bonds (distance) C4'-P energy: -20.031 bonds (distance) P-C4' energy: -28.671 flat angles C4'-P-C4' energy: -30.162 flat angles P-C4'-P energy: -22.634 tors. eta vs tors. theta energy: -48.630 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -560.499190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.499190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.680880 (E_RNA) where: Base-Base interactions energy: -399.474 where: short stacking energy: -152.503 Base-Backbone interact. energy: -0.001 local terms energy: -161.205785 where: bonds (distance) C4'-P energy: -23.002 bonds (distance) P-C4' energy: -31.640 flat angles C4'-P-C4' energy: -34.292 flat angles P-C4'-P energy: -23.935 tors. eta vs tors. theta energy: -48.336 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: 7 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -561.851279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.851279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.257434 (E_RNA) where: Base-Base interactions energy: -404.271 where: short stacking energy: -160.333 Base-Backbone interact. energy: -0.002 local terms energy: -157.984193 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -25.228 flat angles C4'-P-C4' energy: -34.986 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -52.652 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -539.560389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.560389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.952834 (E_RNA) where: Base-Base interactions energy: -398.449 where: short stacking energy: -154.043 Base-Backbone interact. energy: -0.003 local terms energy: -141.501238 where: bonds (distance) C4'-P energy: -15.041 bonds (distance) P-C4' energy: -24.218 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -46.653 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -534.820904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.820904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.078375 (E_RNA) where: Base-Base interactions energy: -387.817 where: short stacking energy: -149.349 Base-Backbone interact. energy: -0.011 local terms energy: -147.250596 where: bonds (distance) C4'-P energy: -19.867 bonds (distance) P-C4' energy: -25.578 flat angles C4'-P-C4' energy: -29.386 flat angles P-C4'-P energy: -23.485 tors. eta vs tors. theta energy: -48.935 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -516.588072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.588072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.287131 (E_RNA) where: Base-Base interactions energy: -384.656 where: short stacking energy: -147.050 Base-Backbone interact. energy: -0.011 local terms energy: -132.619837 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -20.365 flat angles C4'-P-C4' energy: -20.272 flat angles P-C4'-P energy: -18.791 tors. eta vs tors. theta energy: -49.531 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -510.827848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.827848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.348053 (E_RNA) where: Base-Base interactions energy: -366.878 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.008 local terms energy: -144.462409 where: bonds (distance) C4'-P energy: -25.057 bonds (distance) P-C4' energy: -22.113 flat angles C4'-P-C4' energy: -27.409 flat angles P-C4'-P energy: -20.736 tors. eta vs tors. theta energy: -49.147 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -471.278946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.278946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.055534 (E_RNA) where: Base-Base interactions energy: -350.802 where: short stacking energy: -125.844 Base-Backbone interact. energy: 5.344 local terms energy: -129.597579 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -28.764 flat angles C4'-P-C4' energy: -27.019 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -34.995 Dist. restrs. and SS energy: 3.777 (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: 2 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -427.153937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.153937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -433.525632 (E_RNA) where: Base-Base interactions energy: -319.292 where: short stacking energy: -113.965 Base-Backbone interact. energy: -0.260 local terms energy: -114.076642 where: bonds (distance) C4'-P energy: -20.653 bonds (distance) P-C4' energy: -17.606 flat angles C4'-P-C4' energy: -25.540 flat angles P-C4'-P energy: -15.719 tors. eta vs tors. theta energy: -34.559 Dist. restrs. and SS energy: 6.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.103 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -574.268798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.268798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.580312 (E_RNA) where: Base-Base interactions energy: -411.688 where: short stacking energy: -157.911 Base-Backbone interact. energy: -0.001 local terms energy: -162.891318 where: bonds (distance) C4'-P energy: -27.678 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -32.643 flat angles P-C4'-P energy: -26.498 tors. eta vs tors. theta energy: -51.229 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -562.647796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.647796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.997614 (E_RNA) where: Base-Base interactions energy: -403.197 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.000 local terms energy: -159.799791 where: bonds (distance) C4'-P energy: -29.807 bonds (distance) P-C4' energy: -23.598 flat angles C4'-P-C4' energy: -33.619 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -46.867 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -554.659907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.659907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.038587 (E_RNA) where: Base-Base interactions energy: -397.482 where: short stacking energy: -153.869 Base-Backbone interact. energy: -0.211 local terms energy: -157.345085 where: bonds (distance) C4'-P energy: -24.504 bonds (distance) P-C4' energy: -33.502 flat angles C4'-P-C4' energy: -28.143 flat angles P-C4'-P energy: -19.928 tors. eta vs tors. theta energy: -51.269 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: 3 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -548.388890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.388890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.702964 (E_RNA) where: Base-Base interactions energy: -398.811 where: short stacking energy: -152.043 Base-Backbone interact. energy: -0.001 local terms energy: -149.890598 where: bonds (distance) C4'-P energy: -23.470 bonds (distance) P-C4' energy: -19.894 flat angles C4'-P-C4' energy: -32.658 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -47.312 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -540.801290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.801290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.737668 (E_RNA) where: Base-Base interactions energy: -382.475 where: short stacking energy: -144.632 Base-Backbone interact. energy: -0.599 local terms energy: -158.663091 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -27.983 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -22.054 tors. eta vs tors. theta energy: -50.856 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -535.237588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.237588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.836620 (E_RNA) where: Base-Base interactions energy: -381.660 where: short stacking energy: -145.037 Base-Backbone interact. energy: -0.478 local terms energy: -153.698292 where: bonds (distance) C4'-P energy: -22.311 bonds (distance) P-C4' energy: -30.328 flat angles C4'-P-C4' energy: -30.926 flat angles P-C4'-P energy: -21.716 tors. eta vs tors. theta energy: -48.417 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: 5 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -511.871517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.871517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.735485 (E_RNA) where: Base-Base interactions energy: -377.620 where: short stacking energy: -144.784 Base-Backbone interact. energy: -0.004 local terms energy: -135.111703 where: bonds (distance) C4'-P energy: -21.977 bonds (distance) P-C4' energy: -26.003 flat angles C4'-P-C4' energy: -26.406 flat angles P-C4'-P energy: -14.507 tors. eta vs tors. theta energy: -46.219 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: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -483.283724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.283724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.956833 (E_RNA) where: Base-Base interactions energy: -351.433 where: short stacking energy: -132.303 Base-Backbone interact. energy: -1.145 local terms energy: -131.379563 where: bonds (distance) C4'-P energy: -25.546 bonds (distance) P-C4' energy: -20.933 flat angles C4'-P-C4' energy: -27.180 flat angles P-C4'-P energy: -18.479 tors. eta vs tors. theta energy: -39.241 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -511.887543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.887543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.950458 (E_RNA) where: Base-Base interactions energy: -377.464 where: short stacking energy: -140.250 Base-Backbone interact. energy: -0.002 local terms energy: -135.484239 where: bonds (distance) C4'-P energy: -28.707 bonds (distance) P-C4' energy: -14.107 flat angles C4'-P-C4' energy: -25.666 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -47.592 Dist. restrs. and SS energy: 1.063 (S_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: 457 Temperature: 1.350000 Total energy: -430.647718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.647718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.839066 (E_RNA) where: Base-Base interactions energy: -317.828 where: short stacking energy: -110.630 Base-Backbone interact. energy: 0.283 local terms energy: -121.551206 where: bonds (distance) C4'-P energy: -23.202 bonds (distance) P-C4' energy: -26.500 flat angles C4'-P-C4' energy: -14.589 flat angles P-C4'-P energy: -18.917 tors. eta vs tors. theta energy: -38.343 Dist. restrs. and SS energy: 7.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.257 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -569.944723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.944723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.196080 (E_RNA) where: Base-Base interactions energy: -403.107 where: short stacking energy: -152.399 Base-Backbone interact. energy: -0.000 local terms energy: -167.089216 where: bonds (distance) C4'-P energy: -29.465 bonds (distance) P-C4' energy: -30.960 flat angles C4'-P-C4' energy: -32.005 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -48.631 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: 6 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -566.058008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.058008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.882664 (E_RNA) where: Base-Base interactions energy: -405.789 where: short stacking energy: -162.912 Base-Backbone interact. energy: -0.003 local terms energy: -161.091275 where: bonds (distance) C4'-P energy: -28.478 bonds (distance) P-C4' energy: -26.469 flat angles C4'-P-C4' energy: -30.566 flat angles P-C4'-P energy: -23.794 tors. eta vs tors. theta energy: -51.785 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -545.474838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.474838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.730597 (E_RNA) where: Base-Base interactions energy: -383.706 where: short stacking energy: -148.972 Base-Backbone interact. energy: -0.290 local terms energy: -161.734093 where: bonds (distance) C4'-P energy: -29.051 bonds (distance) P-C4' energy: -29.891 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -25.489 tors. eta vs tors. theta energy: -48.706 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -564.774000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.774000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.490218 (E_RNA) where: Base-Base interactions energy: -400.395 where: short stacking energy: -158.574 Base-Backbone interact. energy: -0.000 local terms energy: -165.094475 where: bonds (distance) C4'-P energy: -25.948 bonds (distance) P-C4' energy: -26.181 flat angles C4'-P-C4' energy: -35.108 flat angles P-C4'-P energy: -27.265 tors. eta vs tors. theta energy: -50.592 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: 5, replica: 7 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -542.836751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.836751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.274598 (E_RNA) where: Base-Base interactions energy: -392.594 where: short stacking energy: -152.581 Base-Backbone interact. energy: -0.000 local terms energy: -150.680371 where: bonds (distance) C4'-P energy: -23.038 bonds (distance) P-C4' energy: -24.442 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -22.752 tors. eta vs tors. theta energy: -50.071 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: 8 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -537.488540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.488540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.995657 (E_RNA) where: Base-Base interactions energy: -398.306 where: short stacking energy: -154.584 Base-Backbone interact. energy: -0.001 local terms energy: -139.688906 where: bonds (distance) C4'-P energy: -23.240 bonds (distance) P-C4' energy: -24.508 flat angles C4'-P-C4' energy: -23.877 flat angles P-C4'-P energy: -17.163 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -526.908489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.908489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.798611 (E_RNA) where: Base-Base interactions energy: -384.447 where: short stacking energy: -146.987 Base-Backbone interact. energy: -0.002 local terms energy: -143.350285 where: bonds (distance) C4'-P energy: -21.165 bonds (distance) P-C4' energy: -23.082 flat angles C4'-P-C4' energy: -30.151 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -47.889 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -466.297698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.297698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.999509 (E_RNA) where: Base-Base interactions energy: -338.661 where: short stacking energy: -127.071 Base-Backbone interact. energy: -0.239 local terms energy: -132.100126 where: bonds (distance) C4'-P energy: -29.164 bonds (distance) P-C4' energy: -22.255 flat angles C4'-P-C4' energy: -28.866 flat angles P-C4'-P energy: -14.080 tors. eta vs tors. theta energy: -37.735 Dist. restrs. and SS energy: 4.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -513.918115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.918115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.569152 (E_RNA) where: Base-Base interactions energy: -371.802 where: short stacking energy: -134.874 Base-Backbone interact. energy: -0.240 local terms energy: -142.527580 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -25.153 flat angles C4'-P-C4' energy: -21.252 flat angles P-C4'-P energy: -22.704 tors. eta vs tors. theta energy: -50.425 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -419.830262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.830262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.252858 (E_RNA) where: Base-Base interactions energy: -310.154 where: short stacking energy: -117.135 Base-Backbone interact. energy: -0.144 local terms energy: -113.954285 where: bonds (distance) C4'-P energy: -21.237 bonds (distance) P-C4' energy: -21.736 flat angles C4'-P-C4' energy: -24.363 flat angles P-C4'-P energy: -10.888 tors. eta vs tors. theta energy: -35.731 Dist. restrs. and SS energy: 4.423 (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: 4 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -574.313037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.313037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.739625 (E_RNA) where: Base-Base interactions energy: -410.798 where: short stacking energy: -163.939 Base-Backbone interact. energy: -0.001 local terms energy: -163.940631 where: bonds (distance) C4'-P energy: -27.952 bonds (distance) P-C4' energy: -24.919 flat angles C4'-P-C4' energy: -33.922 flat angles P-C4'-P energy: -26.949 tors. eta vs tors. theta energy: -50.199 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: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -560.016902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.016902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.332493 (E_RNA) where: Base-Base interactions energy: -407.977 where: short stacking energy: -155.873 Base-Backbone interact. energy: -0.160 local terms energy: -152.576889 where: bonds (distance) C4'-P energy: -23.772 bonds (distance) P-C4' energy: -29.928 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -47.408 Dist. restrs. and SS energy: 0.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.382 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -567.789725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.789725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.990477 (E_RNA) where: Base-Base interactions energy: -399.765 where: short stacking energy: -153.697 Base-Backbone interact. energy: -0.001 local terms energy: -168.224880 where: bonds (distance) C4'-P energy: -30.685 bonds (distance) P-C4' energy: -27.360 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -550.100044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.100044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.470165 (E_RNA) where: Base-Base interactions energy: -397.913 where: short stacking energy: -153.739 Base-Backbone interact. energy: -0.003 local terms energy: -152.554083 where: bonds (distance) C4'-P energy: -21.760 bonds (distance) P-C4' energy: -26.696 flat angles C4'-P-C4' energy: -26.973 flat angles P-C4'-P energy: -26.882 tors. eta vs tors. theta energy: -50.243 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: 459 Temperature: 1.100000 Total energy: -548.517777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.517777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.787874 (E_RNA) where: Base-Base interactions energy: -400.830 where: short stacking energy: -152.104 Base-Backbone interact. energy: -0.002 local terms energy: -147.956584 where: bonds (distance) C4'-P energy: -18.723 bonds (distance) P-C4' energy: -20.834 flat angles C4'-P-C4' energy: -31.441 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -50.067 Dist. restrs. and SS energy: 0.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -534.010858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.010858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.358466 (E_RNA) where: Base-Base interactions energy: -385.025 where: short stacking energy: -150.789 Base-Backbone interact. energy: -0.001 local terms energy: -149.332149 where: bonds (distance) C4'-P energy: -23.355 bonds (distance) P-C4' energy: -26.673 flat angles C4'-P-C4' energy: -30.471 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -50.101 Dist. restrs. and SS energy: 0.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -525.037336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.037336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.387513 (E_RNA) where: Base-Base interactions energy: -388.877 where: short stacking energy: -151.294 Base-Backbone interact. energy: -0.001 local terms energy: -136.509736 where: bonds (distance) C4'-P energy: -21.223 bonds (distance) P-C4' energy: -20.528 flat angles C4'-P-C4' energy: -24.326 flat angles P-C4'-P energy: -20.471 tors. eta vs tors. theta energy: -49.962 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -509.463833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.463833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.520865 (E_RNA) where: Base-Base interactions energy: -366.488 where: short stacking energy: -143.955 Base-Backbone interact. energy: -0.005 local terms energy: -144.944842 where: bonds (distance) C4'-P energy: -25.701 bonds (distance) P-C4' energy: -20.650 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -19.646 tors. eta vs tors. theta energy: -48.336 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.917 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -460.091763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.091763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.695988 (E_RNA) where: Base-Base interactions energy: -347.367 where: short stacking energy: -125.438 Base-Backbone interact. energy: -0.980 local terms energy: -118.348826 where: bonds (distance) C4'-P energy: -13.137 bonds (distance) P-C4' energy: -21.164 flat angles C4'-P-C4' energy: -33.559 flat angles P-C4'-P energy: -15.561 tors. eta vs tors. theta energy: -34.927 Dist. restrs. and SS energy: 6.604 (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: 2 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -419.943711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.943711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.713496 (E_RNA) where: Base-Base interactions energy: -303.899 where: short stacking energy: -107.293 Base-Backbone interact. energy: -0.123 local terms energy: -120.692075 where: bonds (distance) C4'-P energy: -21.680 bonds (distance) P-C4' energy: -21.722 flat angles C4'-P-C4' energy: -31.641 flat angles P-C4'-P energy: -13.370 tors. eta vs tors. theta energy: -32.279 Dist. restrs. and SS energy: 4.770 (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: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -566.415376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.415376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.562874 (E_RNA) where: Base-Base interactions energy: -404.668 where: short stacking energy: -157.768 Base-Backbone interact. energy: -0.001 local terms energy: -161.893696 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -28.960 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -25.161 tors. eta vs tors. theta energy: -48.828 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: 4 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -560.725518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.725518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.888264 (E_RNA) where: Base-Base interactions energy: -399.656 where: short stacking energy: -149.685 Base-Backbone interact. energy: -0.002 local terms energy: -161.230176 where: bonds (distance) C4'-P energy: -23.825 bonds (distance) P-C4' energy: -33.108 flat angles C4'-P-C4' energy: -32.513 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -565.772437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.772437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.165894 (E_RNA) where: Base-Base interactions energy: -394.975 where: short stacking energy: -154.622 Base-Backbone interact. energy: -0.001 local terms energy: -171.190009 where: bonds (distance) C4'-P energy: -29.716 bonds (distance) P-C4' energy: -30.668 flat angles C4'-P-C4' energy: -32.808 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -51.367 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -545.959621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.959621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.022561 (E_RNA) where: Base-Base interactions energy: -397.277 where: short stacking energy: -154.566 Base-Backbone interact. energy: -0.004 local terms energy: -148.741364 where: bonds (distance) C4'-P energy: -29.655 bonds (distance) P-C4' energy: -19.476 flat angles C4'-P-C4' energy: -28.967 flat angles P-C4'-P energy: -23.740 tors. eta vs tors. theta energy: -46.904 Dist. restrs. and SS energy: 0.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -531.917226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.917226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.164570 (E_RNA) where: Base-Base interactions energy: -383.654 where: short stacking energy: -141.867 Base-Backbone interact. energy: -0.001 local terms energy: -148.509949 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -28.699 flat angles C4'-P-C4' energy: -31.505 flat angles P-C4'-P energy: -16.400 tors. eta vs tors. theta energy: -49.900 Dist. restrs. and SS energy: 0.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -528.018496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.018496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.384036 (E_RNA) where: Base-Base interactions energy: -374.942 where: short stacking energy: -135.269 Base-Backbone interact. energy: -0.011 local terms energy: -153.431151 where: bonds (distance) C4'-P energy: -27.021 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -30.891 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -46.009 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -544.750972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.750972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.979918 (E_RNA) where: Base-Base interactions energy: -389.109 where: short stacking energy: -152.174 Base-Backbone interact. energy: -0.128 local terms energy: -155.743469 where: bonds (distance) C4'-P energy: -24.446 bonds (distance) P-C4' energy: -28.744 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -18.625 tors. eta vs tors. theta energy: -50.897 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -516.795478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.795478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.947079 (E_RNA) where: Base-Base interactions energy: -382.123 where: short stacking energy: -141.047 Base-Backbone interact. energy: -0.002 local terms energy: -139.448487 where: bonds (distance) C4'-P energy: -19.305 bonds (distance) P-C4' energy: -23.103 flat angles C4'-P-C4' energy: -26.168 flat angles P-C4'-P energy: -20.625 tors. eta vs tors. theta energy: -50.248 Dist. restrs. and SS energy: 0.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 4.626 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -490.357951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.357951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.980961 (E_RNA) where: Base-Base interactions energy: -362.585 where: short stacking energy: -131.646 Base-Backbone interact. energy: 1.527 local terms energy: -131.922237 where: bonds (distance) C4'-P energy: -21.109 bonds (distance) P-C4' energy: -19.683 flat angles C4'-P-C4' energy: -29.539 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -37.517 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: 10, replica: 2 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -400.103389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.103389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.015458 (E_RNA) where: Base-Base interactions energy: -297.166 where: short stacking energy: -107.794 Base-Backbone interact. energy: -0.007 local terms energy: -107.843060 where: bonds (distance) C4'-P energy: -8.915 bonds (distance) P-C4' energy: -26.843 flat angles C4'-P-C4' energy: -25.314 flat angles P-C4'-P energy: -16.307 tors. eta vs tors. theta energy: -30.465 Dist. restrs. and SS energy: 4.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -562.967781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.967781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.333295 (E_RNA) where: Base-Base interactions energy: -405.559 where: short stacking energy: -155.309 Base-Backbone interact. energy: -0.158 local terms energy: -157.616422 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -21.467 flat angles C4'-P-C4' energy: -33.067 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -50.552 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -567.882929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.882929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.122557 (E_RNA) where: Base-Base interactions energy: -404.319 where: short stacking energy: -154.632 Base-Backbone interact. energy: -0.003 local terms energy: -163.800312 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -26.873 flat angles C4'-P-C4' energy: -33.236 flat angles P-C4'-P energy: -25.839 tors. eta vs tors. theta energy: -52.179 Dist. restrs. and SS energy: 0.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -568.173213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.173213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.736003 (E_RNA) where: Base-Base interactions energy: -410.018 where: short stacking energy: -161.097 Base-Backbone interact. energy: -0.001 local terms energy: -158.717544 where: bonds (distance) C4'-P energy: -26.283 bonds (distance) P-C4' energy: -23.676 flat angles C4'-P-C4' energy: -34.237 flat angles P-C4'-P energy: -22.859 tors. eta vs tors. theta energy: -51.662 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: 3 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -555.634555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.634555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.752661 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -155.412 Base-Backbone interact. energy: -0.002 local terms energy: -144.562668 where: bonds (distance) C4'-P energy: -21.996 bonds (distance) P-C4' energy: -22.253 flat angles C4'-P-C4' energy: -30.582 flat angles P-C4'-P energy: -21.323 tors. eta vs tors. theta energy: -48.409 Dist. restrs. and SS energy: 0.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -537.887568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.887568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.597830 (E_RNA) where: Base-Base interactions energy: -387.081 where: short stacking energy: -150.432 Base-Backbone interact. energy: 0.337 local terms energy: -152.853942 where: bonds (distance) C4'-P energy: -23.496 bonds (distance) P-C4' energy: -27.498 flat angles C4'-P-C4' energy: -29.905 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: -50.729 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: 6, replica: 8 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -551.823988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.823988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.349467 (E_RNA) where: Base-Base interactions energy: -394.762 where: short stacking energy: -152.083 Base-Backbone interact. energy: -0.003 local terms energy: -157.647072 where: bonds (distance) C4'-P energy: -25.486 bonds (distance) P-C4' energy: -26.800 flat angles C4'-P-C4' energy: -29.906 flat angles P-C4'-P energy: -23.557 tors. eta vs tors. theta energy: -51.898 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.062 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -528.746155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.746155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.835575 (E_RNA) where: Base-Base interactions energy: -390.612 where: short stacking energy: -150.430 Base-Backbone interact. energy: -0.002 local terms energy: -138.221226 where: bonds (distance) C4'-P energy: -22.856 bonds (distance) P-C4' energy: -21.671 flat angles C4'-P-C4' energy: -22.512 flat angles P-C4'-P energy: -24.394 tors. eta vs tors. theta energy: -46.788 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: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -524.090480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.090480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.060913 (E_RNA) where: Base-Base interactions energy: -385.727 where: short stacking energy: -151.964 Base-Backbone interact. energy: -0.002 local terms energy: -139.593441 where: bonds (distance) C4'-P energy: -14.664 bonds (distance) P-C4' energy: -21.928 flat angles C4'-P-C4' energy: -31.897 flat angles P-C4'-P energy: -22.398 tors. eta vs tors. theta energy: -48.707 Dist. restrs. and SS energy: 0.970 (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: 10 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -462.268078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.268078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.367784 (E_RNA) where: Base-Base interactions energy: -343.951 where: short stacking energy: -123.932 Base-Backbone interact. energy: -0.055 local terms energy: -125.361715 where: bonds (distance) C4'-P energy: -19.267 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -21.434 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -35.460 Dist. restrs. and SS energy: 7.100 (S_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: 461 Temperature: 1.350000 Total energy: -414.700972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.700972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.359243 (E_RNA) where: Base-Base interactions energy: -303.588 where: short stacking energy: -111.987 Base-Backbone interact. energy: -0.293 local terms energy: -118.478690 where: bonds (distance) C4'-P energy: -21.526 bonds (distance) P-C4' energy: -15.191 flat angles C4'-P-C4' energy: -29.810 flat angles P-C4'-P energy: -18.381 tors. eta vs tors. theta energy: -33.571 Dist. restrs. and SS energy: 7.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -575.899416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.899416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.988407 (E_RNA) where: Base-Base interactions energy: -412.202 where: short stacking energy: -161.321 Base-Backbone interact. energy: -0.000 local terms energy: -163.786482 where: bonds (distance) C4'-P energy: -26.562 bonds (distance) P-C4' energy: -27.759 flat angles C4'-P-C4' energy: -33.932 flat angles P-C4'-P energy: -25.147 tors. eta vs tors. theta energy: -50.387 Dist. restrs. and SS energy: 0.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -559.986410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.986410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.174786 (E_RNA) where: Base-Base interactions energy: -406.874 where: short stacking energy: -158.061 Base-Backbone interact. energy: -0.004 local terms energy: -153.296973 where: bonds (distance) C4'-P energy: -29.639 bonds (distance) P-C4' energy: -24.051 flat angles C4'-P-C4' energy: -26.606 flat angles P-C4'-P energy: -23.759 tors. eta vs tors. theta energy: -49.241 Dist. restrs. and SS energy: 0.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -555.259698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.259698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.767598 (E_RNA) where: Base-Base interactions energy: -394.613 where: short stacking energy: -150.837 Base-Backbone interact. energy: -0.001 local terms energy: -161.153715 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -26.805 flat angles C4'-P-C4' energy: -35.432 flat angles P-C4'-P energy: -22.216 tors. eta vs tors. theta energy: -51.430 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -546.298294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.298294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.752718 (E_RNA) where: Base-Base interactions energy: -382.154 where: short stacking energy: -145.888 Base-Backbone interact. energy: -0.001 local terms energy: -164.597385 where: bonds (distance) C4'-P energy: -27.236 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -31.910 flat angles P-C4'-P energy: -26.913 tors. eta vs tors. theta energy: -48.718 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: 8 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -560.442511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.442511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.690922 (E_RNA) where: Base-Base interactions energy: -406.610 where: short stacking energy: -157.213 Base-Backbone interact. energy: -0.001 local terms energy: -154.080374 where: bonds (distance) C4'-P energy: -21.267 bonds (distance) P-C4' energy: -23.566 flat angles C4'-P-C4' energy: -34.936 flat angles P-C4'-P energy: -22.651 tors. eta vs tors. theta energy: -51.661 Dist. restrs. and SS energy: 0.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -535.783327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.783327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.011169 (E_RNA) where: Base-Base interactions energy: -386.701 where: short stacking energy: -145.578 Base-Backbone interact. energy: -0.049 local terms energy: -149.261096 where: bonds (distance) C4'-P energy: -22.516 bonds (distance) P-C4' energy: -30.522 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.378 tors. eta vs tors. theta energy: -48.748 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -530.061819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.061819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.781317 (E_RNA) where: Base-Base interactions energy: -386.317 where: short stacking energy: -152.404 Base-Backbone interact. energy: -0.041 local terms energy: -144.423141 where: bonds (distance) C4'-P energy: -19.665 bonds (distance) P-C4' energy: -21.251 flat angles C4'-P-C4' energy: -28.682 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.584 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: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -502.481306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.481306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.680569 (E_RNA) where: Base-Base interactions energy: -363.565 where: short stacking energy: -143.731 Base-Backbone interact. energy: -0.033 local terms energy: -140.187370 where: bonds (distance) C4'-P energy: -18.300 bonds (distance) P-C4' energy: -22.622 flat angles C4'-P-C4' energy: -30.137 flat angles P-C4'-P energy: -21.235 tors. eta vs tors. theta energy: -47.893 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.105 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -426.875409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.875409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.058876 (E_RNA) where: Base-Base interactions energy: -305.032 where: short stacking energy: -108.910 Base-Backbone interact. energy: 0.881 local terms energy: -124.923519 where: bonds (distance) C4'-P energy: -21.828 bonds (distance) P-C4' energy: -31.645 flat angles C4'-P-C4' energy: -29.773 flat angles P-C4'-P energy: -14.210 tors. eta vs tors. theta energy: -27.468 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.015 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -455.847645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.847645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.748252 (E_RNA) where: Base-Base interactions energy: -330.151 where: short stacking energy: -126.258 Base-Backbone interact. energy: -1.663 local terms energy: -128.934138 where: bonds (distance) C4'-P energy: -19.431 bonds (distance) P-C4' energy: -26.746 flat angles C4'-P-C4' energy: -28.547 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -35.895 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: 1, replica: 7 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -573.567198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.567198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.762622 (E_RNA) where: Base-Base interactions energy: -409.390 where: short stacking energy: -154.242 Base-Backbone interact. energy: -0.001 local terms energy: -164.371493 where: bonds (distance) C4'-P energy: -29.945 bonds (distance) P-C4' energy: -28.151 flat angles C4'-P-C4' energy: -31.648 flat angles P-C4'-P energy: -25.052 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -571.388647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.388647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.891476 (E_RNA) where: Base-Base interactions energy: -408.961 where: short stacking energy: -157.422 Base-Backbone interact. energy: -0.004 local terms energy: -162.926886 where: bonds (distance) C4'-P energy: -22.987 bonds (distance) P-C4' energy: -32.636 flat angles C4'-P-C4' energy: -32.517 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -50.530 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -546.340282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.340282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.601681 (E_RNA) where: Base-Base interactions energy: -392.167 where: short stacking energy: -151.419 Base-Backbone interact. energy: -0.002 local terms energy: -154.432207 where: bonds (distance) C4'-P energy: -24.670 bonds (distance) P-C4' energy: -27.215 flat angles C4'-P-C4' energy: -30.105 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -48.176 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: 8 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -549.406163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.406163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.695371 (E_RNA) where: Base-Base interactions energy: -393.199 where: short stacking energy: -152.374 Base-Backbone interact. energy: -0.000 local terms energy: -156.496245 where: bonds (distance) C4'-P energy: -27.987 bonds (distance) P-C4' energy: -23.639 flat angles C4'-P-C4' energy: -34.156 flat angles P-C4'-P energy: -20.767 tors. eta vs tors. theta energy: -49.947 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: 463 Temperature: 1.100000 Total energy: -542.516056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.516056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.896490 (E_RNA) where: Base-Base interactions energy: -398.637 where: short stacking energy: -154.486 Base-Backbone interact. energy: -0.002 local terms energy: -144.258094 where: bonds (distance) C4'-P energy: -18.440 bonds (distance) P-C4' energy: -25.049 flat angles C4'-P-C4' energy: -32.173 flat angles P-C4'-P energy: -22.002 tors. eta vs tors. theta energy: -46.594 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: 5 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -540.862891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.862891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.908573 (E_RNA) where: Base-Base interactions energy: -388.574 where: short stacking energy: -145.993 Base-Backbone interact. energy: -0.001 local terms energy: -152.333984 where: bonds (distance) C4'-P energy: -18.124 bonds (distance) P-C4' energy: -27.293 flat angles C4'-P-C4' energy: -32.525 flat angles P-C4'-P energy: -24.230 tors. eta vs tors. theta energy: -50.162 Dist. restrs. and SS energy: 0.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -533.875509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.875509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.982228 (E_RNA) where: Base-Base interactions energy: -383.547 where: short stacking energy: -151.187 Base-Backbone interact. energy: -0.015 local terms energy: -150.419793 where: bonds (distance) C4'-P energy: -25.254 bonds (distance) P-C4' energy: -18.394 flat angles C4'-P-C4' energy: -32.872 flat angles P-C4'-P energy: -23.302 tors. eta vs tors. theta energy: -50.598 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: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -522.686480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.686480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.237861 (E_RNA) where: Base-Base interactions energy: -383.331 where: short stacking energy: -151.443 Base-Backbone interact. energy: -0.177 local terms energy: -141.125386 where: bonds (distance) C4'-P energy: -22.775 bonds (distance) P-C4' energy: -22.025 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -46.194 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.395 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -405.996595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.996595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.765816 (E_RNA) where: Base-Base interactions energy: -299.968 where: short stacking energy: -102.317 Base-Backbone interact. energy: 0.751 local terms energy: -113.549099 where: bonds (distance) C4'-P energy: -16.701 bonds (distance) P-C4' energy: -22.713 flat angles C4'-P-C4' energy: -24.500 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -30.554 Dist. restrs. and SS energy: 6.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -476.890239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.890239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.018092 (E_RNA) where: Base-Base interactions energy: -356.705 where: short stacking energy: -126.955 Base-Backbone interact. energy: -0.487 local terms energy: -120.826224 where: bonds (distance) C4'-P energy: -17.802 bonds (distance) P-C4' energy: -22.201 flat angles C4'-P-C4' energy: -25.017 flat angles P-C4'-P energy: -17.061 tors. eta vs tors. theta energy: -38.746 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -565.825939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.825939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.023565 (E_RNA) where: Base-Base interactions energy: -402.720 where: short stacking energy: -153.659 Base-Backbone interact. energy: -0.005 local terms energy: -163.298640 where: bonds (distance) C4'-P energy: -28.359 bonds (distance) P-C4' energy: -26.963 flat angles C4'-P-C4' energy: -32.209 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -52.115 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: 4 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -562.871949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.871949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.332136 (E_RNA) where: Base-Base interactions energy: -399.946 where: short stacking energy: -159.684 Base-Backbone interact. energy: -0.247 local terms energy: -163.138515 where: bonds (distance) C4'-P energy: -28.106 bonds (distance) P-C4' energy: -32.058 flat angles C4'-P-C4' energy: -31.783 flat angles P-C4'-P energy: -20.630 tors. eta vs tors. theta energy: -50.561 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -561.369395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.369395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.640291 (E_RNA) where: Base-Base interactions energy: -397.667 where: short stacking energy: -151.476 Base-Backbone interact. energy: -0.003 local terms energy: -163.970504 where: bonds (distance) C4'-P energy: -22.638 bonds (distance) P-C4' energy: -28.384 flat angles C4'-P-C4' energy: -34.708 flat angles P-C4'-P energy: -25.516 tors. eta vs tors. theta energy: -52.726 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -545.371069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.371069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.852253 (E_RNA) where: Base-Base interactions energy: -392.630 where: short stacking energy: -150.484 Base-Backbone interact. energy: -0.003 local terms energy: -153.220137 where: bonds (distance) C4'-P energy: -30.653 bonds (distance) P-C4' energy: -24.042 flat angles C4'-P-C4' energy: -26.431 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -49.493 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -547.247073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.247073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.339079 (E_RNA) where: Base-Base interactions energy: -387.713 where: short stacking energy: -148.159 Base-Backbone interact. energy: -0.215 local terms energy: -160.411031 where: bonds (distance) C4'-P energy: -31.779 bonds (distance) P-C4' energy: -24.630 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -50.923 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: 6, replica: 3 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -525.869543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.869543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.247807 (E_RNA) where: Base-Base interactions energy: -392.604 where: short stacking energy: -154.299 Base-Backbone interact. energy: -0.001 local terms energy: -134.599944 where: bonds (distance) C4'-P energy: -24.013 bonds (distance) P-C4' energy: -17.923 flat angles C4'-P-C4' energy: -25.678 flat angles P-C4'-P energy: -16.257 tors. eta vs tors. theta energy: -50.729 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.957 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -532.473997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.473997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.185777 (E_RNA) where: Base-Base interactions energy: -383.815 where: short stacking energy: -152.461 Base-Backbone interact. energy: -0.001 local terms energy: -150.499371 where: bonds (distance) C4'-P energy: -27.828 bonds (distance) P-C4' energy: -26.179 flat angles C4'-P-C4' energy: -28.081 flat angles P-C4'-P energy: -19.922 tors. eta vs tors. theta energy: -48.489 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.129 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -537.008102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.008102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.365149 (E_RNA) where: Base-Base interactions energy: -393.658 where: short stacking energy: -153.087 Base-Backbone interact. energy: -0.001 local terms energy: -143.706279 where: bonds (distance) C4'-P energy: -21.463 bonds (distance) P-C4' energy: -24.902 flat angles C4'-P-C4' energy: -31.356 flat angles P-C4'-P energy: -16.878 tors. eta vs tors. theta energy: -49.107 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: 9, replica: 2 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -406.223611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.223611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.014384 (E_RNA) where: Base-Base interactions energy: -305.097 where: short stacking energy: -103.307 Base-Backbone interact. energy: -0.070 local terms energy: -105.046626 where: bonds (distance) C4'-P energy: -23.282 bonds (distance) P-C4' energy: -22.469 flat angles C4'-P-C4' energy: -19.799 flat angles P-C4'-P energy: -10.961 tors. eta vs tors. theta energy: -28.536 Dist. restrs. and SS energy: 2.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.199 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -456.346557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.346557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.448848 (E_RNA) where: Base-Base interactions energy: -342.188 where: short stacking energy: -123.140 Base-Backbone interact. energy: 1.349 local terms energy: -120.610012 where: bonds (distance) C4'-P energy: -17.665 bonds (distance) P-C4' energy: -16.139 flat angles C4'-P-C4' energy: -27.583 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -41.147 Dist. restrs. and SS energy: 5.102 (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: 7 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -570.372151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.372151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.497152 (E_RNA) where: Base-Base interactions energy: -409.021 where: short stacking energy: -156.509 Base-Backbone interact. energy: -0.004 local terms energy: -161.471442 where: bonds (distance) C4'-P energy: -23.759 bonds (distance) P-C4' energy: -29.864 flat angles C4'-P-C4' energy: -32.302 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -50.601 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: 465 Temperature: 0.950000 Total energy: -561.889030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.889030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.182696 (E_RNA) where: Base-Base interactions energy: -404.637 where: short stacking energy: -156.092 Base-Backbone interact. energy: -0.596 local terms energy: -156.950027 where: bonds (distance) C4'-P energy: -25.437 bonds (distance) P-C4' energy: -26.073 flat angles C4'-P-C4' energy: -31.565 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -49.496 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -553.275042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.275042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.932301 (E_RNA) where: Base-Base interactions energy: -398.152 where: short stacking energy: -153.181 Base-Backbone interact. energy: -0.000 local terms energy: -155.780040 where: bonds (distance) C4'-P energy: -21.582 bonds (distance) P-C4' energy: -30.983 flat angles C4'-P-C4' energy: -32.226 flat angles P-C4'-P energy: -22.256 tors. eta vs tors. theta energy: -48.732 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -555.030743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.030743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.444576 (E_RNA) where: Base-Base interactions energy: -406.552 where: short stacking energy: -160.369 Base-Backbone interact. energy: -0.021 local terms energy: -148.871551 where: bonds (distance) C4'-P energy: -18.137 bonds (distance) P-C4' energy: -29.649 flat angles C4'-P-C4' energy: -32.668 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -46.479 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: 6 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -543.631785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.631785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.746818 (E_RNA) where: Base-Base interactions energy: -387.093 where: short stacking energy: -149.092 Base-Backbone interact. energy: -0.532 local terms energy: -157.651805 where: bonds (distance) C4'-P energy: -25.926 bonds (distance) P-C4' energy: -29.444 flat angles C4'-P-C4' energy: -29.086 flat angles P-C4'-P energy: -21.934 tors. eta vs tors. theta energy: -51.261 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.530 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -524.210528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.210528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.547074 (E_RNA) where: Base-Base interactions energy: -381.950 where: short stacking energy: -145.292 Base-Backbone interact. energy: -0.001 local terms energy: -142.596535 where: bonds (distance) C4'-P energy: -25.163 bonds (distance) P-C4' energy: -22.389 flat angles C4'-P-C4' energy: -28.250 flat angles P-C4'-P energy: -17.893 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 0.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -536.403416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.403416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.422568 (E_RNA) where: Base-Base interactions energy: -393.421 where: short stacking energy: -154.126 Base-Backbone interact. energy: -0.001 local terms energy: -144.000671 where: bonds (distance) C4'-P energy: -28.015 bonds (distance) P-C4' energy: -19.984 flat angles C4'-P-C4' energy: -30.128 flat angles P-C4'-P energy: -19.476 tors. eta vs tors. theta energy: -46.398 Dist. restrs. and SS energy: 1.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -533.938857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.938857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.751103 (E_RNA) where: Base-Base interactions energy: -372.123 where: short stacking energy: -146.498 Base-Backbone interact. energy: -0.002 local terms energy: -162.626131 where: bonds (distance) C4'-P energy: -32.322 bonds (distance) P-C4' energy: -27.830 flat angles C4'-P-C4' energy: -30.687 flat angles P-C4'-P energy: -22.467 tors. eta vs tors. theta energy: -49.319 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: 2 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -396.783857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.783857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.741237 (E_RNA) where: Base-Base interactions energy: -283.448 where: short stacking energy: -107.952 Base-Backbone interact. energy: -0.024 local terms energy: -117.268904 where: bonds (distance) C4'-P energy: -31.820 bonds (distance) P-C4' energy: -18.525 flat angles C4'-P-C4' energy: -23.431 flat angles P-C4'-P energy: -11.325 tors. eta vs tors. theta energy: -32.168 Dist. restrs. and SS energy: 3.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -461.981092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.981092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.948837 (E_RNA) where: Base-Base interactions energy: -339.496 where: short stacking energy: -122.038 Base-Backbone interact. energy: 1.134 local terms energy: -128.586466 where: bonds (distance) C4'-P energy: -19.415 bonds (distance) P-C4' energy: -23.368 flat angles C4'-P-C4' energy: -28.843 flat angles P-C4'-P energy: -17.649 tors. eta vs tors. theta energy: -39.312 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: 8 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -567.967266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.967266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.333888 (E_RNA) where: Base-Base interactions energy: -411.964 where: short stacking energy: -163.373 Base-Backbone interact. energy: -0.002 local terms energy: -156.367896 where: bonds (distance) C4'-P energy: -26.582 bonds (distance) P-C4' energy: -21.704 flat angles C4'-P-C4' energy: -32.455 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -48.977 Dist. restrs. and SS energy: 0.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -563.644271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.644271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.798050 (E_RNA) where: Base-Base interactions energy: -404.506 where: short stacking energy: -158.897 Base-Backbone interact. energy: -0.001 local terms energy: -159.291485 where: bonds (distance) C4'-P energy: -27.138 bonds (distance) P-C4' energy: -24.803 flat angles C4'-P-C4' energy: -33.894 flat angles P-C4'-P energy: -24.410 tors. eta vs tors. theta energy: -49.046 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: 5 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -551.673428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.673428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.870152 (E_RNA) where: Base-Base interactions energy: -394.942 where: short stacking energy: -154.483 Base-Backbone interact. energy: -0.002 local terms energy: -156.926073 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -28.048 flat angles C4'-P-C4' energy: -30.359 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -47.952 Dist. restrs. and SS energy: 0.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -552.820402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.820402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.653087 (E_RNA) where: Base-Base interactions energy: -392.738 where: short stacking energy: -151.544 Base-Backbone interact. energy: -0.005 local terms energy: -160.909348 where: bonds (distance) C4'-P energy: -26.225 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -31.373 flat angles P-C4'-P energy: -24.576 tors. eta vs tors. theta energy: -48.986 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -551.497647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.497647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.809453 (E_RNA) where: Base-Base interactions energy: -396.317 where: short stacking energy: -153.788 Base-Backbone interact. energy: 0.954 local terms energy: -156.446323 where: bonds (distance) C4'-P energy: -30.170 bonds (distance) P-C4' energy: -24.691 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -24.313 tors. eta vs tors. theta energy: -46.837 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -528.671457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.671457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.200733 (E_RNA) where: Base-Base interactions energy: -388.380 where: short stacking energy: -147.651 Base-Backbone interact. energy: -0.002 local terms energy: -140.818127 where: bonds (distance) C4'-P energy: -24.048 bonds (distance) P-C4' energy: -22.601 flat angles C4'-P-C4' energy: -23.701 flat angles P-C4'-P energy: -22.023 tors. eta vs tors. theta energy: -48.445 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -546.130818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.130818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.425448 (E_RNA) where: Base-Base interactions energy: -398.880 where: short stacking energy: -155.760 Base-Backbone interact. energy: -0.557 local terms energy: -146.988011 where: bonds (distance) C4'-P energy: -14.384 bonds (distance) P-C4' energy: -28.007 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -51.145 Dist. restrs. and SS energy: 0.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -511.792026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.792026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.283385 (E_RNA) where: Base-Base interactions energy: -382.675 where: short stacking energy: -142.654 Base-Backbone interact. energy: -0.002 local terms energy: -129.605799 where: bonds (distance) C4'-P energy: -11.853 bonds (distance) P-C4' energy: -21.792 flat angles C4'-P-C4' energy: -29.047 flat angles P-C4'-P energy: -22.893 tors. eta vs tors. theta energy: -44.021 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: 9, replica: 10 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -463.746019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.746019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.230900 (E_RNA) where: Base-Base interactions energy: -344.393 where: short stacking energy: -112.127 Base-Backbone interact. energy: -0.256 local terms energy: -121.582031 where: bonds (distance) C4'-P energy: -18.047 bonds (distance) P-C4' energy: -15.738 flat angles C4'-P-C4' energy: -29.844 flat angles P-C4'-P energy: -20.847 tors. eta vs tors. theta energy: -37.108 Dist. restrs. and SS energy: 2.485 (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: 2 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -395.156726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.156726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.317701 (E_RNA) where: Base-Base interactions energy: -293.131 where: short stacking energy: -105.795 Base-Backbone interact. energy: -0.151 local terms energy: -108.035506 where: bonds (distance) C4'-P energy: -24.537 bonds (distance) P-C4' energy: -17.407 flat angles C4'-P-C4' energy: -18.755 flat angles P-C4'-P energy: -14.079 tors. eta vs tors. theta energy: -33.257 Dist. restrs. and SS energy: 6.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -568.599941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.599941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.764641 (E_RNA) where: Base-Base interactions energy: -406.559 where: short stacking energy: -159.033 Base-Backbone interact. energy: -0.002 local terms energy: -162.203896 where: bonds (distance) C4'-P energy: -31.203 bonds (distance) P-C4' energy: -29.820 flat angles C4'-P-C4' energy: -29.741 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: -50.183 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: 7 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -571.477864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.477864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.906159 (E_RNA) where: Base-Base interactions energy: -404.610 where: short stacking energy: -160.673 Base-Backbone interact. energy: -0.060 local terms energy: -167.236727 where: bonds (distance) C4'-P energy: -29.530 bonds (distance) P-C4' energy: -31.567 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -49.801 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: 5 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -554.027547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.027547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.617567 (E_RNA) where: Base-Base interactions energy: -396.148 where: short stacking energy: -157.456 Base-Backbone interact. energy: -0.006 local terms energy: -158.464247 where: bonds (distance) C4'-P energy: -26.284 bonds (distance) P-C4' energy: -26.677 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -18.704 tors. eta vs tors. theta energy: -51.945 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -545.152396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.152396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.708356 (E_RNA) where: Base-Base interactions energy: -387.289 where: short stacking energy: -149.788 Base-Backbone interact. energy: -0.021 local terms energy: -158.399265 where: bonds (distance) C4'-P energy: -23.219 bonds (distance) P-C4' energy: -29.492 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -49.420 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -552.077485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.077485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.215203 (E_RNA) where: Base-Base interactions energy: -394.419 where: short stacking energy: -153.907 Base-Backbone interact. energy: -0.165 local terms energy: -157.630992 where: bonds (distance) C4'-P energy: -23.363 bonds (distance) P-C4' energy: -28.493 flat angles C4'-P-C4' energy: -29.351 flat angles P-C4'-P energy: -25.075 tors. eta vs tors. theta energy: -51.349 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: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -533.530296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.530296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.270411 (E_RNA) where: Base-Base interactions energy: -386.178 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.039 local terms energy: -148.053327 where: bonds (distance) C4'-P energy: -24.061 bonds (distance) P-C4' energy: -24.621 flat angles C4'-P-C4' energy: -28.988 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -49.134 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -524.287997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.287997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.836961 (E_RNA) where: Base-Base interactions energy: -383.701 where: short stacking energy: -141.862 Base-Backbone interact. energy: -0.002 local terms energy: -141.134259 where: bonds (distance) C4'-P energy: -20.906 bonds (distance) P-C4' energy: -20.820 flat angles C4'-P-C4' energy: -26.484 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -526.534451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.534451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.380309 (E_RNA) where: Base-Base interactions energy: -378.402 where: short stacking energy: -149.870 Base-Backbone interact. energy: -0.001 local terms energy: -150.706046 where: bonds (distance) C4'-P energy: -16.580 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -17.060 tors. eta vs tors. theta energy: -51.354 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.729 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -450.608537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.608537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.625262 (E_RNA) where: Base-Base interactions energy: -339.812 where: short stacking energy: -112.056 Base-Backbone interact. energy: -0.522 local terms energy: -114.291767 where: bonds (distance) C4'-P energy: -18.079 bonds (distance) P-C4' energy: -22.260 flat angles C4'-P-C4' energy: -25.491 flat angles P-C4'-P energy: -11.575 tors. eta vs tors. theta energy: -36.887 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: 10, replica: 2 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -397.515129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.515129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.148582 (E_RNA) where: Base-Base interactions energy: -297.987 where: short stacking energy: -113.153 Base-Backbone interact. energy: -0.549 local terms energy: -111.611936 where: bonds (distance) C4'-P energy: -17.572 bonds (distance) P-C4' energy: -20.888 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -16.739 tors. eta vs tors. theta energy: -30.951 Dist. restrs. and SS energy: 12.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -574.191129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.191129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.237691 (E_RNA) where: Base-Base interactions energy: -406.018 where: short stacking energy: -149.233 Base-Backbone interact. energy: -0.003 local terms energy: -168.216301 where: bonds (distance) C4'-P energy: -29.654 bonds (distance) P-C4' energy: -29.365 flat angles C4'-P-C4' energy: -33.026 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -52.666 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: 468 Temperature: 0.950000 Total energy: -566.874387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.874387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.113190 (E_RNA) where: Base-Base interactions energy: -397.744 where: short stacking energy: -154.386 Base-Backbone interact. energy: -0.003 local terms energy: -169.365450 where: bonds (distance) C4'-P energy: -28.256 bonds (distance) P-C4' energy: -32.310 flat angles C4'-P-C4' energy: -34.265 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -50.493 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: 5 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -562.601952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.601952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.142320 (E_RNA) where: Base-Base interactions energy: -400.635 where: short stacking energy: -153.718 Base-Backbone interact. energy: -0.041 local terms energy: -162.466517 where: bonds (distance) C4'-P energy: -28.129 bonds (distance) P-C4' energy: -29.186 flat angles C4'-P-C4' energy: -32.501 flat angles P-C4'-P energy: -22.352 tors. eta vs tors. theta energy: -50.299 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: 4, replica: 4 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -552.990427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.990427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.520436 (E_RNA) where: Base-Base interactions energy: -397.279 where: short stacking energy: -157.945 Base-Backbone interact. energy: -0.002 local terms energy: -156.239578 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -25.641 flat angles P-C4'-P energy: -25.455 tors. eta vs tors. theta energy: -48.194 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -550.751294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.751294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.117528 (E_RNA) where: Base-Base interactions energy: -397.478 where: short stacking energy: -151.446 Base-Backbone interact. energy: -0.006 local terms energy: -153.634111 where: bonds (distance) C4'-P energy: -26.571 bonds (distance) P-C4' energy: -24.468 flat angles C4'-P-C4' energy: -29.504 flat angles P-C4'-P energy: -24.381 tors. eta vs tors. theta energy: -48.710 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -543.262603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.262603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.636669 (E_RNA) where: Base-Base interactions energy: -391.225 where: short stacking energy: -146.928 Base-Backbone interact. energy: -0.241 local terms energy: -152.170692 where: bonds (distance) C4'-P energy: -22.820 bonds (distance) P-C4' energy: -24.859 flat angles C4'-P-C4' energy: -30.945 flat angles P-C4'-P energy: -23.663 tors. eta vs tors. theta energy: -49.883 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: 468 Temperature: 1.200000 Total energy: -528.382224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.382224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.740463 (E_RNA) where: Base-Base interactions energy: -371.428 where: short stacking energy: -139.653 Base-Backbone interact. energy: -0.575 local terms energy: -158.212950 where: bonds (distance) C4'-P energy: -22.222 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -32.585 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -49.717 Dist. restrs. and SS energy: 0.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.475 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -519.275688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.275688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.436136 (E_RNA) where: Base-Base interactions energy: -382.092 where: short stacking energy: -144.704 Base-Backbone interact. energy: -0.631 local terms energy: -138.375276 where: bonds (distance) C4'-P energy: -21.213 bonds (distance) P-C4' energy: -23.628 flat angles C4'-P-C4' energy: -26.194 flat angles P-C4'-P energy: -22.532 tors. eta vs tors. theta energy: -44.808 Dist. restrs. and SS energy: 0.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.663 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -476.639436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.639436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.976698 (E_RNA) where: Base-Base interactions energy: -350.432 where: short stacking energy: -129.458 Base-Backbone interact. energy: -0.539 local terms energy: -128.005632 where: bonds (distance) C4'-P energy: -19.375 bonds (distance) P-C4' energy: -26.134 flat angles C4'-P-C4' energy: -20.695 flat angles P-C4'-P energy: -21.063 tors. eta vs tors. theta energy: -40.739 Dist. restrs. and SS energy: 2.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -388.240689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.240689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.079449 (E_RNA) where: Base-Base interactions energy: -292.059 where: short stacking energy: -108.442 Base-Backbone interact. energy: 0.881 local terms energy: -103.901198 where: bonds (distance) C4'-P energy: -12.525 bonds (distance) P-C4' energy: -19.747 flat angles C4'-P-C4' energy: -28.808 flat angles P-C4'-P energy: -15.311 tors. eta vs tors. theta energy: -27.510 Dist. restrs. and SS energy: 6.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -564.141992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.141992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.424611 (E_RNA) where: Base-Base interactions energy: -396.649 where: short stacking energy: -153.938 Base-Backbone interact. energy: -0.001 local terms energy: -167.774505 where: bonds (distance) C4'-P energy: -25.365 bonds (distance) P-C4' energy: -32.784 flat angles C4'-P-C4' energy: -35.391 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -51.050 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: 5 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -561.022817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.022817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.399254 (E_RNA) where: Base-Base interactions energy: -402.248 where: short stacking energy: -154.157 Base-Backbone interact. energy: -0.001 local terms energy: -159.817614 where: bonds (distance) C4'-P energy: -26.161 bonds (distance) P-C4' energy: -21.932 flat angles C4'-P-C4' energy: -32.787 flat angles P-C4'-P energy: -28.232 tors. eta vs tors. theta energy: -50.706 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.668 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -566.905153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.905153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.966277 (E_RNA) where: Base-Base interactions energy: -406.287 where: short stacking energy: -159.437 Base-Backbone interact. energy: -0.002 local terms energy: -160.677234 where: bonds (distance) C4'-P energy: -25.608 bonds (distance) P-C4' energy: -29.878 flat angles C4'-P-C4' energy: -31.961 flat angles P-C4'-P energy: -21.206 tors. eta vs tors. theta energy: -52.025 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: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -539.738968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.738968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.286744 (E_RNA) where: Base-Base interactions energy: -387.704 where: short stacking energy: -148.903 Base-Backbone interact. energy: -0.006 local terms energy: -152.576370 where: bonds (distance) C4'-P energy: -27.003 bonds (distance) P-C4' energy: -26.479 flat angles C4'-P-C4' energy: -27.004 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -50.228 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: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -537.998744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.998744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.427151 (E_RNA) where: Base-Base interactions energy: -387.328 where: short stacking energy: -146.986 Base-Backbone interact. energy: -0.172 local terms energy: -150.927116 where: bonds (distance) C4'-P energy: -22.402 bonds (distance) P-C4' energy: -26.380 flat angles C4'-P-C4' energy: -29.667 flat angles P-C4'-P energy: -22.668 tors. eta vs tors. theta energy: -49.810 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: 6, replica: 3 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -537.156075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.156075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.995675 (E_RNA) where: Base-Base interactions energy: -385.544 where: short stacking energy: -157.114 Base-Backbone interact. energy: -0.280 local terms energy: -152.599665 where: bonds (distance) C4'-P energy: -24.518 bonds (distance) P-C4' energy: -24.928 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -22.873 tors. eta vs tors. theta energy: -49.082 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.428 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -539.150900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.150900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.638199 (E_RNA) where: Base-Base interactions energy: -389.299 where: short stacking energy: -152.832 Base-Backbone interact. energy: -0.177 local terms energy: -150.162945 where: bonds (distance) C4'-P energy: -20.378 bonds (distance) P-C4' energy: -26.450 flat angles C4'-P-C4' energy: -31.780 flat angles P-C4'-P energy: -24.064 tors. eta vs tors. theta energy: -47.491 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -514.291550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.291550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.624957 (E_RNA) where: Base-Base interactions energy: -380.005 where: short stacking energy: -146.177 Base-Backbone interact. energy: -0.012 local terms energy: -134.607906 where: bonds (distance) C4'-P energy: -21.357 bonds (distance) P-C4' energy: -23.547 flat angles C4'-P-C4' energy: -28.598 flat angles P-C4'-P energy: -12.531 tors. eta vs tors. theta energy: -48.576 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: 469 Temperature: 1.300000 Total energy: -473.505337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.505337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.803641 (E_RNA) where: Base-Base interactions energy: -358.904 where: short stacking energy: -127.074 Base-Backbone interact. energy: 0.489 local terms energy: -117.388693 where: bonds (distance) C4'-P energy: -25.075 bonds (distance) P-C4' energy: -10.218 flat angles C4'-P-C4' energy: -25.625 flat angles P-C4'-P energy: -18.876 tors. eta vs tors. theta energy: -37.595 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -381.804606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.804606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.216793 (E_RNA) where: Base-Base interactions energy: -281.665 where: short stacking energy: -94.118 Base-Backbone interact. energy: 1.299 local terms energy: -110.851262 where: bonds (distance) C4'-P energy: -25.791 bonds (distance) P-C4' energy: -17.707 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: -25.782 Dist. restrs. and SS energy: 9.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -572.500216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.500216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.844928 (E_RNA) where: Base-Base interactions energy: -406.030 where: short stacking energy: -160.398 Base-Backbone interact. energy: -0.005 local terms energy: -167.463532 where: bonds (distance) C4'-P energy: -29.792 bonds (distance) P-C4' energy: -27.119 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -52.159 Dist. restrs. and SS energy: 0.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.654 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -570.943505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.943505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.251098 (E_RNA) where: Base-Base interactions energy: -405.784 where: short stacking energy: -154.471 Base-Backbone interact. energy: -0.001 local terms energy: -165.466146 where: bonds (distance) C4'-P energy: -27.687 bonds (distance) P-C4' energy: -25.597 flat angles C4'-P-C4' energy: -33.648 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -52.697 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -561.088243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.088243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.386924 (E_RNA) where: Base-Base interactions energy: -399.543 where: short stacking energy: -157.282 Base-Backbone interact. energy: -0.004 local terms energy: -161.839360 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -27.027 flat angles C4'-P-C4' energy: -31.582 flat angles P-C4'-P energy: -20.031 tors. eta vs tors. theta energy: -50.958 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: 470 Temperature: 1.050000 Total energy: -558.818964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.818964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.333629 (E_RNA) where: Base-Base interactions energy: -395.601 where: short stacking energy: -153.689 Base-Backbone interact. energy: -0.042 local terms energy: -163.690548 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -29.933 flat angles C4'-P-C4' energy: -30.724 flat angles P-C4'-P energy: -24.757 tors. eta vs tors. theta energy: -50.168 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -548.055976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.055976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.230284 (E_RNA) where: Base-Base interactions energy: -388.551 where: short stacking energy: -154.135 Base-Backbone interact. energy: -0.002 local terms energy: -159.677846 where: bonds (distance) C4'-P energy: -28.367 bonds (distance) P-C4' energy: -25.918 flat angles C4'-P-C4' energy: -33.936 flat angles P-C4'-P energy: -21.501 tors. eta vs tors. theta energy: -49.956 Dist. restrs. and SS energy: 0.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -537.572090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.572090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.397107 (E_RNA) where: Base-Base interactions energy: -387.114 where: short stacking energy: -146.299 Base-Backbone interact. energy: -0.023 local terms energy: -151.259971 where: bonds (distance) C4'-P energy: -21.748 bonds (distance) P-C4' energy: -28.666 flat angles C4'-P-C4' energy: -31.770 flat angles P-C4'-P energy: -20.054 tors. eta vs tors. theta energy: -49.023 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -538.114196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.114196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.455857 (E_RNA) where: Base-Base interactions energy: -382.204 where: short stacking energy: -142.375 Base-Backbone interact. energy: -0.002 local terms energy: -156.250250 where: bonds (distance) C4'-P energy: -27.137 bonds (distance) P-C4' energy: -29.440 flat angles C4'-P-C4' energy: -26.554 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: -48.813 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: 8, replica: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -510.207670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.207670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.920945 (E_RNA) where: Base-Base interactions energy: -376.824 where: short stacking energy: -146.214 Base-Backbone interact. energy: -0.007 local terms energy: -134.089813 where: bonds (distance) C4'-P energy: -17.856 bonds (distance) P-C4' energy: -27.039 flat angles C4'-P-C4' energy: -26.625 flat angles P-C4'-P energy: -13.861 tors. eta vs tors. theta energy: -48.709 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -460.818836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.818836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.653831 (E_RNA) where: Base-Base interactions energy: -342.530 where: short stacking energy: -126.380 Base-Backbone interact. energy: -0.623 local terms energy: -122.501476 where: bonds (distance) C4'-P energy: -20.436 bonds (distance) P-C4' energy: -21.028 flat angles C4'-P-C4' energy: -24.858 flat angles P-C4'-P energy: -16.589 tors. eta vs tors. theta energy: -39.592 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: 10, replica: 2 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -362.419951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.419951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.164915 (E_RNA) where: Base-Base interactions energy: -267.439 where: short stacking energy: -98.103 Base-Backbone interact. energy: -0.875 local terms energy: -105.851614 where: bonds (distance) C4'-P energy: -17.740 bonds (distance) P-C4' energy: -29.131 flat angles C4'-P-C4' energy: -14.739 flat angles P-C4'-P energy: -12.746 tors. eta vs tors. theta energy: -31.496 Dist. restrs. and SS energy: 11.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -579.445422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.445422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.879216 (E_RNA) where: Base-Base interactions energy: -409.885 where: short stacking energy: -156.541 Base-Backbone interact. energy: -0.238 local terms energy: -169.756288 where: bonds (distance) C4'-P energy: -24.928 bonds (distance) P-C4' energy: -30.199 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -25.089 tors. eta vs tors. theta energy: -52.383 Dist. restrs. and SS energy: 0.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -567.997036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.997036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.570158 (E_RNA) where: Base-Base interactions energy: -401.289 where: short stacking energy: -155.786 Base-Backbone interact. energy: -0.000 local terms energy: -167.280468 where: bonds (distance) C4'-P energy: -26.139 bonds (distance) P-C4' energy: -31.620 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -24.169 tors. eta vs tors. theta energy: -49.747 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -553.871485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.871485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.101000 (E_RNA) where: Base-Base interactions energy: -394.129 where: short stacking energy: -152.242 Base-Backbone interact. energy: -0.002 local terms energy: -159.969948 where: bonds (distance) C4'-P energy: -25.142 bonds (distance) P-C4' energy: -28.175 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -22.851 tors. eta vs tors. theta energy: -49.995 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -561.009431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.009431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.235724 (E_RNA) where: Base-Base interactions energy: -397.475 where: short stacking energy: -153.994 Base-Backbone interact. energy: -0.002 local terms energy: -163.759052 where: bonds (distance) C4'-P energy: -29.350 bonds (distance) P-C4' energy: -30.893 flat angles C4'-P-C4' energy: -31.137 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -47.740 Dist. restrs. and SS energy: 0.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -531.646192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.646192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.455729 (E_RNA) where: Base-Base interactions energy: -385.449 where: short stacking energy: -145.331 Base-Backbone interact. energy: -0.001 local terms energy: -147.005472 where: bonds (distance) C4'-P energy: -25.979 bonds (distance) P-C4' energy: -20.994 flat angles C4'-P-C4' energy: -28.856 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -48.624 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -542.530704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.530704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.665454 (E_RNA) where: Base-Base interactions energy: -389.044 where: short stacking energy: -149.261 Base-Backbone interact. energy: -0.001 local terms energy: -153.621047 where: bonds (distance) C4'-P energy: -26.751 bonds (distance) P-C4' energy: -26.464 flat angles C4'-P-C4' energy: -28.467 flat angles P-C4'-P energy: -22.400 tors. eta vs tors. theta energy: -49.540 Dist. restrs. and SS energy: 0.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -523.783760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.783760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.151810 (E_RNA) where: Base-Base interactions energy: -380.047 where: short stacking energy: -145.204 Base-Backbone interact. energy: -0.007 local terms energy: -144.097775 where: bonds (distance) C4'-P energy: -18.419 bonds (distance) P-C4' energy: -31.397 flat angles C4'-P-C4' energy: -30.138 flat angles P-C4'-P energy: -18.008 tors. eta vs tors. theta energy: -46.136 Dist. restrs. and SS energy: 0.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -517.203541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.203541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.841463 (E_RNA) where: Base-Base interactions energy: -372.942 where: short stacking energy: -144.471 Base-Backbone interact. energy: -0.002 local terms energy: -144.897808 where: bonds (distance) C4'-P energy: -20.605 bonds (distance) P-C4' energy: -20.021 flat angles C4'-P-C4' energy: -34.061 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.007 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -463.825690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.825690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891612 (E_RNA) where: Base-Base interactions energy: -344.572 where: short stacking energy: -122.260 Base-Backbone interact. energy: 2.682 local terms energy: -126.001850 where: bonds (distance) C4'-P energy: -17.699 bonds (distance) P-C4' energy: -19.790 flat angles C4'-P-C4' energy: -28.545 flat angles P-C4'-P energy: -20.712 tors. eta vs tors. theta energy: -39.256 Dist. restrs. and SS energy: 4.066 (S_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: 471 Temperature: 1.350000 Total energy: -375.239102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.239102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.389642 (E_RNA) where: Base-Base interactions energy: -270.130 where: short stacking energy: -83.876 Base-Backbone interact. energy: 0.110 local terms energy: -113.484425 where: bonds (distance) C4'-P energy: -24.042 bonds (distance) P-C4' energy: -29.686 flat angles C4'-P-C4' energy: -19.102 flat angles P-C4'-P energy: -14.132 tors. eta vs tors. theta energy: -26.522 Dist. restrs. and SS energy: 8.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.115 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -573.539067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.539067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.781338 (E_RNA) where: Base-Base interactions energy: -413.472 where: short stacking energy: -160.637 Base-Backbone interact. energy: -0.217 local terms energy: -160.092158 where: bonds (distance) C4'-P energy: -23.940 bonds (distance) P-C4' energy: -26.571 flat angles C4'-P-C4' energy: -33.336 flat angles P-C4'-P energy: -24.662 tors. eta vs tors. theta energy: -51.583 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -570.795351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.795351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.200262 (E_RNA) where: Base-Base interactions energy: -407.663 where: short stacking energy: -154.925 Base-Backbone interact. energy: -0.002 local terms energy: -163.534633 where: bonds (distance) C4'-P energy: -26.310 bonds (distance) P-C4' energy: -31.846 flat angles C4'-P-C4' energy: -30.136 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -51.196 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: 3 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -565.100669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.100669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.408447 (E_RNA) where: Base-Base interactions energy: -403.173 where: short stacking energy: -157.759 Base-Backbone interact. energy: -0.002 local terms energy: -162.234148 where: bonds (distance) C4'-P energy: -30.690 bonds (distance) P-C4' energy: -26.141 flat angles C4'-P-C4' energy: -32.968 flat angles P-C4'-P energy: -21.563 tors. eta vs tors. theta energy: -50.872 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -542.660184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.660184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.950689 (E_RNA) where: Base-Base interactions energy: -395.082 where: short stacking energy: -148.882 Base-Backbone interact. energy: -0.001 local terms energy: -147.867336 where: bonds (distance) C4'-P energy: -19.626 bonds (distance) P-C4' energy: -28.640 flat angles C4'-P-C4' energy: -26.235 flat angles P-C4'-P energy: -26.454 tors. eta vs tors. theta energy: -46.912 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -547.163339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.163339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.106793 (E_RNA) where: Base-Base interactions energy: -391.264 where: short stacking energy: -151.358 Base-Backbone interact. energy: -0.007 local terms energy: -156.836539 where: bonds (distance) C4'-P energy: -22.893 bonds (distance) P-C4' energy: -25.984 flat angles C4'-P-C4' energy: -32.623 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -49.419 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -524.185798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.185798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.193344 (E_RNA) where: Base-Base interactions energy: -391.132 where: short stacking energy: -147.802 Base-Backbone interact. energy: -0.011 local terms energy: -134.050613 where: bonds (distance) C4'-P energy: -24.607 bonds (distance) P-C4' energy: -16.752 flat angles C4'-P-C4' energy: -22.530 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -48.040 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: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -533.304440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.304440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.515098 (E_RNA) where: Base-Base interactions energy: -376.724 where: short stacking energy: -146.344 Base-Backbone interact. energy: -0.001 local terms energy: -156.790143 where: bonds (distance) C4'-P energy: -24.909 bonds (distance) P-C4' energy: -31.467 flat angles C4'-P-C4' energy: -29.746 flat angles P-C4'-P energy: -21.204 tors. eta vs tors. theta energy: -49.464 Dist. restrs. and SS energy: 0.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -523.549250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.549250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.681577 (E_RNA) where: Base-Base interactions energy: -390.152 where: short stacking energy: -150.775 Base-Backbone interact. energy: -0.012 local terms energy: -133.617718 where: bonds (distance) C4'-P energy: -29.266 bonds (distance) P-C4' energy: -15.338 flat angles C4'-P-C4' energy: -24.057 flat angles P-C4'-P energy: -18.462 tors. eta vs tors. theta energy: -46.495 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.100 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -445.217722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.217722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.187736 (E_RNA) where: Base-Base interactions energy: -321.578 where: short stacking energy: -111.682 Base-Backbone interact. energy: -0.579 local terms energy: -126.030458 where: bonds (distance) C4'-P energy: -19.131 bonds (distance) P-C4' energy: -27.527 flat angles C4'-P-C4' energy: -25.891 flat angles P-C4'-P energy: -19.140 tors. eta vs tors. theta energy: -34.341 Dist. restrs. and SS energy: 2.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -390.279295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.279295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.892972 (E_RNA) where: Base-Base interactions energy: -287.581 where: short stacking energy: -91.180 Base-Backbone interact. energy: 2.920 local terms energy: -110.232122 where: bonds (distance) C4'-P energy: -17.379 bonds (distance) P-C4' energy: -27.525 flat angles C4'-P-C4' energy: -28.476 flat angles P-C4'-P energy: -12.027 tors. eta vs tors. theta energy: -24.826 Dist. restrs. and SS energy: 4.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -574.736589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.736589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.182600 (E_RNA) where: Base-Base interactions energy: -403.544 where: short stacking energy: -159.898 Base-Backbone interact. energy: -0.002 local terms energy: -171.635865 where: bonds (distance) C4'-P energy: -29.436 bonds (distance) P-C4' energy: -30.213 flat angles C4'-P-C4' energy: -33.475 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -50.772 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: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -565.991424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.991424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.364489 (E_RNA) where: Base-Base interactions energy: -405.194 where: short stacking energy: -155.259 Base-Backbone interact. energy: -0.005 local terms energy: -161.164676 where: bonds (distance) C4'-P energy: -24.693 bonds (distance) P-C4' energy: -28.251 flat angles C4'-P-C4' energy: -33.736 flat angles P-C4'-P energy: -23.838 tors. eta vs tors. theta energy: -50.646 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -556.107370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.107370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.806792 (E_RNA) where: Base-Base interactions energy: -403.166 where: short stacking energy: -157.732 Base-Backbone interact. energy: -0.009 local terms energy: -153.630979 where: bonds (distance) C4'-P energy: -30.034 bonds (distance) P-C4' energy: -20.981 flat angles C4'-P-C4' energy: -32.803 flat angles P-C4'-P energy: -19.970 tors. eta vs tors. theta energy: -49.844 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: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -554.898378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.898378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.436407 (E_RNA) where: Base-Base interactions energy: -397.547 where: short stacking energy: -145.968 Base-Backbone interact. energy: -0.001 local terms energy: -157.888421 where: bonds (distance) C4'-P energy: -31.411 bonds (distance) P-C4' energy: -22.241 flat angles C4'-P-C4' energy: -34.106 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -51.068 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -542.789747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.789747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.381237 (E_RNA) where: Base-Base interactions energy: -386.946 where: short stacking energy: -154.914 Base-Backbone interact. energy: -0.210 local terms energy: -156.292523 where: bonds (distance) C4'-P energy: -20.333 bonds (distance) P-C4' energy: -29.639 flat angles C4'-P-C4' energy: -32.879 flat angles P-C4'-P energy: -23.511 tors. eta vs tors. theta energy: -49.930 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.067 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -516.530176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.530176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.178594 (E_RNA) where: Base-Base interactions energy: -375.540 where: short stacking energy: -145.311 Base-Backbone interact. energy: -0.044 local terms energy: -141.594152 where: bonds (distance) C4'-P energy: -18.557 bonds (distance) P-C4' energy: -28.411 flat angles C4'-P-C4' energy: -29.102 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: -47.189 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -524.283595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.283595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.812528 (E_RNA) where: Base-Base interactions energy: -386.435 where: short stacking energy: -145.377 Base-Backbone interact. energy: -0.004 local terms energy: -138.372890 where: bonds (distance) C4'-P energy: -19.948 bonds (distance) P-C4' energy: -20.456 flat angles C4'-P-C4' energy: -30.499 flat angles P-C4'-P energy: -18.485 tors. eta vs tors. theta energy: -48.985 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -521.211434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.211434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.031570 (E_RNA) where: Base-Base interactions energy: -380.388 where: short stacking energy: -150.246 Base-Backbone interact. energy: -0.243 local terms energy: -141.965134 where: bonds (distance) C4'-P energy: -13.257 bonds (distance) P-C4' energy: -33.611 flat angles C4'-P-C4' energy: -24.137 flat angles P-C4'-P energy: -23.672 tors. eta vs tors. theta energy: -47.288 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.565 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -440.679448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.679448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.640053 (E_RNA) where: Base-Base interactions energy: -333.289 where: short stacking energy: -112.220 Base-Backbone interact. energy: 0.992 local terms energy: -112.342966 where: bonds (distance) C4'-P energy: -20.097 bonds (distance) P-C4' energy: -18.559 flat angles C4'-P-C4' energy: -22.516 flat angles P-C4'-P energy: -16.693 tors. eta vs tors. theta energy: -34.478 Dist. restrs. and SS energy: 3.961 (S_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: 473 Temperature: 1.350000 Total energy: -357.996362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.996362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.600577 (E_RNA) where: Base-Base interactions energy: -261.720 where: short stacking energy: -86.339 Base-Backbone interact. energy: 1.878 local terms energy: -106.592183 where: bonds (distance) C4'-P energy: -27.528 bonds (distance) P-C4' energy: -13.940 flat angles C4'-P-C4' energy: -22.532 flat angles P-C4'-P energy: -15.718 tors. eta vs tors. theta energy: -26.874 Dist. restrs. and SS energy: 7.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.833 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -577.568934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.568934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.245713 (E_RNA) where: Base-Base interactions energy: -402.099 where: short stacking energy: -153.923 Base-Backbone interact. energy: -0.000 local terms energy: -176.146579 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -33.595 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -26.900 tors. eta vs tors. theta energy: -49.588 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: 5 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -565.842020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.842020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.141999 (E_RNA) where: Base-Base interactions energy: -402.402 where: short stacking energy: -152.403 Base-Backbone interact. energy: -0.002 local terms energy: -163.737342 where: bonds (distance) C4'-P energy: -27.737 bonds (distance) P-C4' energy: -30.979 flat angles C4'-P-C4' energy: -28.246 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -50.889 Dist. restrs. and SS energy: 0.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -556.669529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.669529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.295028 (E_RNA) where: Base-Base interactions energy: -398.686 where: short stacking energy: -150.855 Base-Backbone interact. energy: -0.002 local terms energy: -158.606888 where: bonds (distance) C4'-P energy: -25.331 bonds (distance) P-C4' energy: -29.589 flat angles C4'-P-C4' energy: -29.566 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -561.305423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.305423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.674219 (E_RNA) where: Base-Base interactions energy: -403.165 where: short stacking energy: -160.183 Base-Backbone interact. energy: -0.007 local terms energy: -158.502287 where: bonds (distance) C4'-P energy: -23.660 bonds (distance) P-C4' energy: -32.456 flat angles C4'-P-C4' energy: -31.233 flat angles P-C4'-P energy: -22.085 tors. eta vs tors. theta energy: -49.069 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: 8 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -533.965210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.965210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.276769 (E_RNA) where: Base-Base interactions energy: -381.544 where: short stacking energy: -142.696 Base-Backbone interact. energy: -0.008 local terms energy: -152.724314 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -26.818 flat angles C4'-P-C4' energy: -29.920 flat angles P-C4'-P energy: -18.655 tors. eta vs tors. theta energy: -49.631 Dist. restrs. and SS energy: 0.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -544.120811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.120811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.625406 (E_RNA) where: Base-Base interactions energy: -393.127 where: short stacking energy: -149.386 Base-Backbone interact. energy: -0.001 local terms energy: -152.417446 where: bonds (distance) C4'-P energy: -29.200 bonds (distance) P-C4' energy: -23.680 flat angles C4'-P-C4' energy: -31.436 flat angles P-C4'-P energy: -21.154 tors. eta vs tors. theta energy: -46.947 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.920 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -524.349549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.349549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.972344 (E_RNA) where: Base-Base interactions energy: -386.189 where: short stacking energy: -148.029 Base-Backbone interact. energy: -0.003 local terms energy: -138.779765 where: bonds (distance) C4'-P energy: -19.217 bonds (distance) P-C4' energy: -18.284 flat angles C4'-P-C4' energy: -28.688 flat angles P-C4'-P energy: -22.709 tors. eta vs tors. theta energy: -49.882 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -546.084576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.084576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.286041 (E_RNA) where: Base-Base interactions energy: -397.147 where: short stacking energy: -153.605 Base-Backbone interact. energy: -0.001 local terms energy: -150.214954 where: bonds (distance) C4'-P energy: -26.296 bonds (distance) P-C4' energy: -20.600 flat angles C4'-P-C4' energy: -26.259 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -50.229 Dist. restrs. and SS energy: 0.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.077 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -454.595708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.595708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.259309 (E_RNA) where: Base-Base interactions energy: -329.496 where: short stacking energy: -118.140 Base-Backbone interact. energy: -1.542 local terms energy: -129.119622 where: bonds (distance) C4'-P energy: -23.106 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -26.473 flat angles P-C4'-P energy: -19.743 tors. eta vs tors. theta energy: -36.212 Dist. restrs. and SS energy: 4.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.899 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -383.982557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.982557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.749188 (E_RNA) where: Base-Base interactions energy: -296.704 where: short stacking energy: -92.608 Base-Backbone interact. energy: 1.035 local terms energy: -95.080237 where: bonds (distance) C4'-P energy: -9.517 bonds (distance) P-C4' energy: -23.334 flat angles C4'-P-C4' energy: -22.658 flat angles P-C4'-P energy: -16.238 tors. eta vs tors. theta energy: -23.333 Dist. restrs. and SS energy: 6.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -571.385648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.385648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.972528 (E_RNA) where: Base-Base interactions energy: -407.664 where: short stacking energy: -158.512 Base-Backbone interact. energy: -0.001 local terms energy: -164.307697 where: bonds (distance) C4'-P energy: -26.763 bonds (distance) P-C4' energy: -31.010 flat angles C4'-P-C4' energy: -30.730 flat angles P-C4'-P energy: -25.618 tors. eta vs tors. theta energy: -50.187 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: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -561.424298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.424298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.020643 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -159.538 Base-Backbone interact. energy: -0.082 local terms energy: -161.366792 where: bonds (distance) C4'-P energy: -27.569 bonds (distance) P-C4' energy: -30.607 flat angles C4'-P-C4' energy: -28.872 flat angles P-C4'-P energy: -23.788 tors. eta vs tors. theta energy: -50.531 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -562.476605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.476605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.153136 (E_RNA) where: Base-Base interactions energy: -400.683 where: short stacking energy: -155.795 Base-Backbone interact. energy: -0.001 local terms energy: -162.468666 where: bonds (distance) C4'-P energy: -23.888 bonds (distance) P-C4' energy: -30.373 flat angles C4'-P-C4' energy: -31.276 flat angles P-C4'-P energy: -24.928 tors. eta vs tors. theta energy: -52.003 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: 7 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -549.448876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.448876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.848811 (E_RNA) where: Base-Base interactions energy: -392.761 where: short stacking energy: -155.708 Base-Backbone interact. energy: -0.002 local terms energy: -157.085968 where: bonds (distance) C4'-P energy: -28.586 bonds (distance) P-C4' energy: -25.995 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -21.760 tors. eta vs tors. theta energy: -49.275 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -536.757063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.757063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.890368 (E_RNA) where: Base-Base interactions energy: -387.668 where: short stacking energy: -152.009 Base-Backbone interact. energy: -0.007 local terms energy: -149.215399 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -25.374 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -21.244 tors. eta vs tors. theta energy: -48.078 Dist. restrs. and SS energy: 0.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -526.238477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.238477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.647481 (E_RNA) where: Base-Base interactions energy: -387.058 where: short stacking energy: -147.747 Base-Backbone interact. energy: -0.001 local terms energy: -139.587731 where: bonds (distance) C4'-P energy: -27.804 bonds (distance) P-C4' energy: -18.634 flat angles C4'-P-C4' energy: -24.185 flat angles P-C4'-P energy: -20.607 tors. eta vs tors. theta energy: -48.357 Dist. restrs. and SS energy: 0.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -539.031891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.031891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.682191 (E_RNA) where: Base-Base interactions energy: -397.098 where: short stacking energy: -155.688 Base-Backbone interact. energy: -0.157 local terms energy: -143.191749 where: bonds (distance) C4'-P energy: -16.536 bonds (distance) P-C4' energy: -28.595 flat angles C4'-P-C4' energy: -31.771 flat angles P-C4'-P energy: -16.714 tors. eta vs tors. theta energy: -49.576 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.764 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -524.548121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.548121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.441541 (E_RNA) where: Base-Base interactions energy: -385.139 where: short stacking energy: -149.161 Base-Backbone interact. energy: -0.001 local terms energy: -140.301623 where: bonds (distance) C4'-P energy: -23.587 bonds (distance) P-C4' energy: -18.427 flat angles C4'-P-C4' energy: -25.626 flat angles P-C4'-P energy: -24.108 tors. eta vs tors. theta energy: -48.553 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -452.741492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.741492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.985407 (E_RNA) where: Base-Base interactions energy: -335.045 where: short stacking energy: -125.333 Base-Backbone interact. energy: -0.206 local terms energy: -121.734287 where: bonds (distance) C4'-P energy: -14.295 bonds (distance) P-C4' energy: -22.018 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -18.070 tors. eta vs tors. theta energy: -38.047 Dist. restrs. and SS energy: 4.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -367.012742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.012742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.249840 (E_RNA) where: Base-Base interactions energy: -268.381 where: short stacking energy: -97.904 Base-Backbone interact. energy: -0.052 local terms energy: -108.816884 where: bonds (distance) C4'-P energy: -26.538 bonds (distance) P-C4' energy: -13.757 flat angles C4'-P-C4' energy: -25.462 flat angles P-C4'-P energy: -12.918 tors. eta vs tors. theta energy: -30.143 Dist. restrs. and SS energy: 10.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -575.052585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.052585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.394793 (E_RNA) where: Base-Base interactions energy: -405.820 where: short stacking energy: -159.083 Base-Backbone interact. energy: -0.001 local terms energy: -169.574346 where: bonds (distance) C4'-P energy: -27.502 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -32.627 flat angles P-C4'-P energy: -23.725 tors. eta vs tors. theta energy: -52.428 Dist. restrs. and SS energy: 0.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -566.923753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.923753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.988929 (E_RNA) where: Base-Base interactions energy: -404.201 where: short stacking energy: -155.418 Base-Backbone interact. energy: -0.001 local terms energy: -162.786647 where: bonds (distance) C4'-P energy: -29.344 bonds (distance) P-C4' energy: -28.900 flat angles C4'-P-C4' energy: -29.962 flat angles P-C4'-P energy: -25.399 tors. eta vs tors. theta energy: -49.182 Dist. restrs. and SS energy: 0.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -572.771755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.771755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.121771 (E_RNA) where: Base-Base interactions energy: -402.597 where: short stacking energy: -159.635 Base-Backbone interact. energy: -0.003 local terms energy: -170.522132 where: bonds (distance) C4'-P energy: -30.553 bonds (distance) P-C4' energy: -29.116 flat angles C4'-P-C4' energy: -32.922 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -50.433 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: 5 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -559.207484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.207484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.506973 (E_RNA) where: Base-Base interactions energy: -391.901 where: short stacking energy: -151.716 Base-Backbone interact. energy: -0.587 local terms energy: -167.019219 where: bonds (distance) C4'-P energy: -27.161 bonds (distance) P-C4' energy: -32.663 flat angles C4'-P-C4' energy: -33.989 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -51.510 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: 4 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -538.905171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.905171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.430441 (E_RNA) where: Base-Base interactions energy: -383.194 where: short stacking energy: -146.777 Base-Backbone interact. energy: -0.005 local terms energy: -156.231258 where: bonds (distance) C4'-P energy: -27.676 bonds (distance) P-C4' energy: -31.283 flat angles C4'-P-C4' energy: -30.043 flat angles P-C4'-P energy: -19.051 tors. eta vs tors. theta energy: -48.178 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -526.683073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.683073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.040258 (E_RNA) where: Base-Base interactions energy: -383.609 where: short stacking energy: -146.095 Base-Backbone interact. energy: -0.001 local terms energy: -144.300084 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -21.393 flat angles C4'-P-C4' energy: -26.630 flat angles P-C4'-P energy: -20.499 tors. eta vs tors. theta energy: -47.320 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.870 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -536.382795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.382795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.055156 (E_RNA) where: Base-Base interactions energy: -382.127 where: short stacking energy: -147.235 Base-Backbone interact. energy: -0.001 local terms energy: -155.529602 where: bonds (distance) C4'-P energy: -22.236 bonds (distance) P-C4' energy: -29.214 flat angles C4'-P-C4' energy: -30.780 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -518.604199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.604199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.294308 (E_RNA) where: Base-Base interactions energy: -376.770 where: short stacking energy: -142.243 Base-Backbone interact. energy: -0.001 local terms energy: -142.522999 where: bonds (distance) C4'-P energy: -18.950 bonds (distance) P-C4' energy: -26.379 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -22.500 tors. eta vs tors. theta energy: -47.262 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -374.920212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.920212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.688090 (E_RNA) where: Base-Base interactions energy: -258.491 where: short stacking energy: -94.343 Base-Backbone interact. energy: 0.244 local terms energy: -125.440468 where: bonds (distance) C4'-P energy: -24.582 bonds (distance) P-C4' energy: -28.313 flat angles C4'-P-C4' energy: -22.544 flat angles P-C4'-P energy: -20.411 tors. eta vs tors. theta energy: -29.591 Dist. restrs. and SS energy: 8.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -443.784965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.784965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.735931 (E_RNA) where: Base-Base interactions energy: -324.157 where: short stacking energy: -117.204 Base-Backbone interact. energy: -0.728 local terms energy: -124.850816 where: bonds (distance) C4'-P energy: -28.305 bonds (distance) P-C4' energy: -21.734 flat angles C4'-P-C4' energy: -22.809 flat angles P-C4'-P energy: -13.625 tors. eta vs tors. theta energy: -38.378 Dist. restrs. and SS energy: 5.951 (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: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -576.796297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.796297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.128923 (E_RNA) where: Base-Base interactions energy: -407.807 where: short stacking energy: -156.456 Base-Backbone interact. energy: -0.001 local terms energy: -169.321227 where: bonds (distance) C4'-P energy: -29.935 bonds (distance) P-C4' energy: -32.732 flat angles C4'-P-C4' energy: -29.437 flat angles P-C4'-P energy: -27.307 tors. eta vs tors. theta energy: -49.910 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: 7 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -570.069870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.069870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.591052 (E_RNA) where: Base-Base interactions energy: -402.269 where: short stacking energy: -157.892 Base-Backbone interact. energy: -0.005 local terms energy: -168.316972 where: bonds (distance) C4'-P energy: -29.551 bonds (distance) P-C4' energy: -30.511 flat angles C4'-P-C4' energy: -32.270 flat angles P-C4'-P energy: -27.007 tors. eta vs tors. theta energy: -48.979 Dist. restrs. and SS energy: 0.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -559.032165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.032165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.509153 (E_RNA) where: Base-Base interactions energy: -408.942 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.016 local terms energy: -150.551185 where: bonds (distance) C4'-P energy: -22.918 bonds (distance) P-C4' energy: -24.133 flat angles C4'-P-C4' energy: -31.084 flat angles P-C4'-P energy: -21.048 tors. eta vs tors. theta energy: -51.367 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: 5 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -558.705885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.705885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.842190 (E_RNA) where: Base-Base interactions energy: -397.919 where: short stacking energy: -152.825 Base-Backbone interact. energy: -0.000 local terms energy: -160.922695 where: bonds (distance) C4'-P energy: -24.557 bonds (distance) P-C4' energy: -25.843 flat angles C4'-P-C4' energy: -35.805 flat angles P-C4'-P energy: -25.358 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -541.412419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.412419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.334892 (E_RNA) where: Base-Base interactions energy: -389.005 where: short stacking energy: -149.020 Base-Backbone interact. energy: -0.022 local terms energy: -153.307629 where: bonds (distance) C4'-P energy: -22.460 bonds (distance) P-C4' energy: -28.976 flat angles C4'-P-C4' energy: -29.343 flat angles P-C4'-P energy: -22.434 tors. eta vs tors. theta energy: -50.094 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -536.241290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.241290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.490675 (E_RNA) where: Base-Base interactions energy: -387.873 where: short stacking energy: -151.437 Base-Backbone interact. energy: -0.000 local terms energy: -148.616776 where: bonds (distance) C4'-P energy: -20.135 bonds (distance) P-C4' energy: -25.691 flat angles C4'-P-C4' energy: -29.768 flat angles P-C4'-P energy: -23.058 tors. eta vs tors. theta energy: -49.965 Dist. restrs. and SS energy: 0.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -520.089421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.089421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.280458 (E_RNA) where: Base-Base interactions energy: -385.397 where: short stacking energy: -145.889 Base-Backbone interact. energy: -0.101 local terms energy: -136.270001 where: bonds (distance) C4'-P energy: -21.938 bonds (distance) P-C4' energy: -19.819 flat angles C4'-P-C4' energy: -27.202 flat angles P-C4'-P energy: -19.852 tors. eta vs tors. theta energy: -47.459 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.488 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -505.746272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.746272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.160806 (E_RNA) where: Base-Base interactions energy: -374.149 where: short stacking energy: -138.207 Base-Backbone interact. energy: -0.046 local terms energy: -132.948870 where: bonds (distance) C4'-P energy: -19.702 bonds (distance) P-C4' energy: -19.746 flat angles C4'-P-C4' energy: -27.739 flat angles P-C4'-P energy: -17.176 tors. eta vs tors. theta energy: -48.585 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.983 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -362.545433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.545433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.838596 (E_RNA) where: Base-Base interactions energy: -274.750 where: short stacking energy: -83.511 Base-Backbone interact. energy: -1.409 local terms energy: -101.679721 where: bonds (distance) C4'-P energy: -17.314 bonds (distance) P-C4' energy: -25.268 flat angles C4'-P-C4' energy: -23.794 flat angles P-C4'-P energy: -10.162 tors. eta vs tors. theta energy: -25.143 Dist. restrs. and SS energy: 15.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -436.039280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.039280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.070146 (E_RNA) where: Base-Base interactions energy: -317.323 where: short stacking energy: -120.894 Base-Backbone interact. energy: 2.081 local terms energy: -125.471522 where: bonds (distance) C4'-P energy: -22.285 bonds (distance) P-C4' energy: -20.939 flat angles C4'-P-C4' energy: -24.970 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -39.193 Dist. restrs. and SS energy: 3.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.643 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -567.777752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.777752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.013093 (E_RNA) where: Base-Base interactions energy: -408.819 where: short stacking energy: -156.022 Base-Backbone interact. energy: -0.002 local terms energy: -159.191589 where: bonds (distance) C4'-P energy: -24.728 bonds (distance) P-C4' energy: -28.172 flat angles C4'-P-C4' energy: -31.063 flat angles P-C4'-P energy: -24.668 tors. eta vs tors. theta energy: -50.562 Dist. restrs. and SS energy: 0.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -560.991340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.991340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.746644 (E_RNA) where: Base-Base interactions energy: -392.634 where: short stacking energy: -146.542 Base-Backbone interact. energy: -0.559 local terms energy: -168.553770 where: bonds (distance) C4'-P energy: -23.114 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -30.511 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -50.472 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: 3, replica: 6 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -564.534446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.534446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.274197 (E_RNA) where: Base-Base interactions energy: -399.940 where: short stacking energy: -156.808 Base-Backbone interact. energy: -0.280 local terms energy: -165.054186 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -21.854 flat angles C4'-P-C4' energy: -32.181 flat angles P-C4'-P energy: -25.297 tors. eta vs tors. theta energy: -51.617 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -552.859572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.859572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.490997 (E_RNA) where: Base-Base interactions energy: -396.306 where: short stacking energy: -149.492 Base-Backbone interact. energy: -0.009 local terms energy: -157.175952 where: bonds (distance) C4'-P energy: -22.034 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -33.406 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: -50.854 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -549.627733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.627733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.209242 (E_RNA) where: Base-Base interactions energy: -400.758 where: short stacking energy: -151.422 Base-Backbone interact. energy: -0.335 local terms energy: -149.116383 where: bonds (distance) C4'-P energy: -25.883 bonds (distance) P-C4' energy: -20.527 flat angles C4'-P-C4' energy: -30.409 flat angles P-C4'-P energy: -25.689 tors. eta vs tors. theta energy: -46.608 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -530.001099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.001099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.133108 (E_RNA) where: Base-Base interactions energy: -391.980 where: short stacking energy: -149.369 Base-Backbone interact. energy: -0.018 local terms energy: -138.135580 where: bonds (distance) C4'-P energy: -27.256 bonds (distance) P-C4' energy: -21.323 flat angles C4'-P-C4' energy: -25.082 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -45.459 Dist. restrs. and SS energy: 0.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -521.026129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.026129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.497964 (E_RNA) where: Base-Base interactions energy: -365.437 where: short stacking energy: -136.168 Base-Backbone interact. energy: -0.001 local terms energy: -156.059654 where: bonds (distance) C4'-P energy: -29.742 bonds (distance) P-C4' energy: -25.894 flat angles C4'-P-C4' energy: -29.267 flat angles P-C4'-P energy: -22.249 tors. eta vs tors. theta energy: -48.908 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -517.227655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.227655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.551034 (E_RNA) where: Base-Base interactions energy: -379.078 where: short stacking energy: -144.652 Base-Backbone interact. energy: -0.001 local terms energy: -140.712454 where: bonds (distance) C4'-P energy: -25.410 bonds (distance) P-C4' energy: -26.751 flat angles C4'-P-C4' energy: -24.403 flat angles P-C4'-P energy: -16.382 tors. eta vs tors. theta energy: -47.766 Dist. restrs. and SS energy: 0.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 2.241 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -464.020886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.020886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.995622 (E_RNA) where: Base-Base interactions energy: -344.764 where: short stacking energy: -127.308 Base-Backbone interact. energy: 1.123 local terms energy: -129.841983 where: bonds (distance) C4'-P energy: -23.880 bonds (distance) P-C4' energy: -25.225 flat angles C4'-P-C4' energy: -23.276 flat angles P-C4'-P energy: -18.719 tors. eta vs tors. theta energy: -38.742 Dist. restrs. and SS energy: 5.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 3.487 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -357.276644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.276644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.582480 (E_RNA) where: Base-Base interactions energy: -262.361 where: short stacking energy: -88.315 Base-Backbone interact. energy: 0.362 local terms energy: -103.582960 where: bonds (distance) C4'-P energy: -15.809 bonds (distance) P-C4' energy: -28.387 flat angles C4'-P-C4' energy: -22.184 flat angles P-C4'-P energy: -12.242 tors. eta vs tors. theta energy: -24.961 Dist. restrs. and SS energy: 8.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -572.709200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.709200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.585458 (E_RNA) where: Base-Base interactions energy: -404.908 where: short stacking energy: -156.443 Base-Backbone interact. energy: -0.000 local terms energy: -168.677143 where: bonds (distance) C4'-P energy: -27.076 bonds (distance) P-C4' energy: -29.428 flat angles C4'-P-C4' energy: -34.075 flat angles P-C4'-P energy: -27.437 tors. eta vs tors. theta energy: -50.661 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -567.100253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.100253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.319003 (E_RNA) where: Base-Base interactions energy: -417.854 where: short stacking energy: -164.617 Base-Backbone interact. energy: -0.000 local terms energy: -149.464966 where: bonds (distance) C4'-P energy: -20.200 bonds (distance) P-C4' energy: -23.138 flat angles C4'-P-C4' energy: -31.272 flat angles P-C4'-P energy: -24.247 tors. eta vs tors. theta energy: -50.608 Dist. restrs. and SS energy: 0.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -562.002345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.002345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.309867 (E_RNA) where: Base-Base interactions energy: -411.762 where: short stacking energy: -159.193 Base-Backbone interact. energy: -0.002 local terms energy: -150.546395 where: bonds (distance) C4'-P energy: -28.592 bonds (distance) P-C4' energy: -21.855 flat angles C4'-P-C4' energy: -31.764 flat angles P-C4'-P energy: -18.084 tors. eta vs tors. theta energy: -50.251 Dist. restrs. and SS energy: 0.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -541.776314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.776314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.312545 (E_RNA) where: Base-Base interactions energy: -396.040 where: short stacking energy: -150.995 Base-Backbone interact. energy: 0.380 local terms energy: -146.651878 where: bonds (distance) C4'-P energy: -20.468 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -28.247 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -49.038 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -546.620933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.620933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.784395 (E_RNA) where: Base-Base interactions energy: -393.279 where: short stacking energy: -150.165 Base-Backbone interact. energy: -0.001 local terms energy: -153.504666 where: bonds (distance) C4'-P energy: -23.215 bonds (distance) P-C4' energy: -26.636 flat angles C4'-P-C4' energy: -29.057 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -48.774 Dist. restrs. and SS energy: 0.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -532.646177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.646177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.124698 (E_RNA) where: Base-Base interactions energy: -374.022 where: short stacking energy: -147.946 Base-Backbone interact. energy: -0.006 local terms energy: -160.045688 where: bonds (distance) C4'-P energy: -30.386 bonds (distance) P-C4' energy: -26.426 flat angles C4'-P-C4' energy: -29.234 flat angles P-C4'-P energy: -25.053 tors. eta vs tors. theta energy: -48.946 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.949 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -520.228285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.228285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.541183 (E_RNA) where: Base-Base interactions energy: -381.352 where: short stacking energy: -143.536 Base-Backbone interact. energy: -0.002 local terms energy: -139.187078 where: bonds (distance) C4'-P energy: -16.200 bonds (distance) P-C4' energy: -27.267 flat angles C4'-P-C4' energy: -28.360 flat angles P-C4'-P energy: -18.136 tors. eta vs tors. theta energy: -49.224 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -510.963408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.963408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.614016 (E_RNA) where: Base-Base interactions energy: -386.654 where: short stacking energy: -144.010 Base-Backbone interact. energy: -0.005 local terms energy: -125.963844 where: bonds (distance) C4'-P energy: -17.219 bonds (distance) P-C4' energy: -16.317 flat angles C4'-P-C4' energy: -29.066 flat angles P-C4'-P energy: -16.036 tors. eta vs tors. theta energy: -47.326 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.009 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -452.907029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.907029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.414155 (E_RNA) where: Base-Base interactions energy: -335.899 where: short stacking energy: -118.709 Base-Backbone interact. energy: -0.485 local terms energy: -118.632069 where: bonds (distance) C4'-P energy: -17.177 bonds (distance) P-C4' energy: -23.163 flat angles C4'-P-C4' energy: -21.763 flat angles P-C4'-P energy: -20.021 tors. eta vs tors. theta energy: -36.509 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.602 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -354.501153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.501153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.082910 (E_RNA) where: Base-Base interactions energy: -250.913 where: short stacking energy: -79.836 Base-Backbone interact. energy: -0.024 local terms energy: -108.146553 where: bonds (distance) C4'-P energy: -25.370 bonds (distance) P-C4' energy: -20.804 flat angles C4'-P-C4' energy: -25.203 flat angles P-C4'-P energy: -12.084 tors. eta vs tors. theta energy: -24.686 Dist. restrs. and SS energy: 4.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -572.927975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.927975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.096483 (E_RNA) where: Base-Base interactions energy: -410.887 where: short stacking energy: -157.209 Base-Backbone interact. energy: -0.002 local terms energy: -162.207941 where: bonds (distance) C4'-P energy: -25.672 bonds (distance) P-C4' energy: -28.135 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -25.564 tors. eta vs tors. theta energy: -49.221 Dist. restrs. and SS energy: 0.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -562.697739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.697739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.102666 (E_RNA) where: Base-Base interactions energy: -401.945 where: short stacking energy: -161.721 Base-Backbone interact. energy: -0.001 local terms energy: -161.157344 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -30.002 flat angles C4'-P-C4' energy: -33.093 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -50.518 Dist. restrs. and SS energy: 0.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -553.165749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.165749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.573954 (E_RNA) where: Base-Base interactions energy: -392.963 where: short stacking energy: -155.700 Base-Backbone interact. energy: -0.011 local terms energy: -160.599924 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -27.149 flat angles C4'-P-C4' energy: -30.864 flat angles P-C4'-P energy: -19.988 tors. eta vs tors. theta energy: -49.918 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: 4, replica: 3 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -548.654395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.654395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.061418 (E_RNA) where: Base-Base interactions energy: -395.500 where: short stacking energy: -152.408 Base-Backbone interact. energy: -0.000 local terms energy: -153.561288 where: bonds (distance) C4'-P energy: -26.022 bonds (distance) P-C4' energy: -23.375 flat angles C4'-P-C4' energy: -31.470 flat angles P-C4'-P energy: -22.294 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -545.723646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.723646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.310066 (E_RNA) where: Base-Base interactions energy: -400.302 where: short stacking energy: -156.499 Base-Backbone interact. energy: -0.002 local terms energy: -146.006008 where: bonds (distance) C4'-P energy: -17.371 bonds (distance) P-C4' energy: -24.264 flat angles C4'-P-C4' energy: -33.812 flat angles P-C4'-P energy: -21.379 tors. eta vs tors. theta energy: -49.181 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: 9 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -535.632504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.632504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.100942 (E_RNA) where: Base-Base interactions energy: -377.691 where: short stacking energy: -148.234 Base-Backbone interact. energy: -0.002 local terms energy: -158.407575 where: bonds (distance) C4'-P energy: -25.898 bonds (distance) P-C4' energy: -30.836 flat angles C4'-P-C4' energy: -27.831 flat angles P-C4'-P energy: -23.896 tors. eta vs tors. theta energy: -49.947 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: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -528.123847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.123847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.562844 (E_RNA) where: Base-Base interactions energy: -390.017 where: short stacking energy: -150.670 Base-Backbone interact. energy: -0.003 local terms energy: -138.686842 where: bonds (distance) C4'-P energy: -23.117 bonds (distance) P-C4' energy: -23.369 flat angles C4'-P-C4' energy: -20.835 flat angles P-C4'-P energy: -22.461 tors. eta vs tors. theta energy: -48.905 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.144 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -528.007252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.007252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.318215 (E_RNA) where: Base-Base interactions energy: -379.402 where: short stacking energy: -151.998 Base-Backbone interact. energy: -0.001 local terms energy: -148.915055 where: bonds (distance) C4'-P energy: -23.292 bonds (distance) P-C4' energy: -24.248 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -22.018 tors. eta vs tors. theta energy: -49.296 Dist. restrs. and SS energy: 0.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -468.420255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.420255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.255123 (E_RNA) where: Base-Base interactions energy: -347.012 where: short stacking energy: -121.876 Base-Backbone interact. energy: -1.788 local terms energy: -121.547042 where: bonds (distance) C4'-P energy: -18.386 bonds (distance) P-C4' energy: -14.510 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -18.219 tors. eta vs tors. theta energy: -38.639 Dist. restrs. and SS energy: 1.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.092 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -349.564323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.564323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.616719 (E_RNA) where: Base-Base interactions energy: -251.508 where: short stacking energy: -89.975 Base-Backbone interact. energy: 1.029 local terms energy: -110.137908 where: bonds (distance) C4'-P energy: -22.433 bonds (distance) P-C4' energy: -31.201 flat angles C4'-P-C4' energy: -21.190 flat angles P-C4'-P energy: -9.884 tors. eta vs tors. theta energy: -25.430 Dist. restrs. and SS energy: 11.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -565.626782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.626782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.044192 (E_RNA) where: Base-Base interactions energy: -411.409 where: short stacking energy: -158.379 Base-Backbone interact. energy: -0.002 local terms energy: -154.633397 where: bonds (distance) C4'-P energy: -27.309 bonds (distance) P-C4' energy: -30.512 flat angles C4'-P-C4' energy: -28.888 flat angles P-C4'-P energy: -17.566 tors. eta vs tors. theta energy: -50.358 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -564.170229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.170229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.748757 (E_RNA) where: Base-Base interactions energy: -405.253 where: short stacking energy: -156.713 Base-Backbone interact. energy: -0.000 local terms energy: -160.244659 where: bonds (distance) C4'-P energy: -26.512 bonds (distance) P-C4' energy: -31.036 flat angles C4'-P-C4' energy: -31.431 flat angles P-C4'-P energy: -24.317 tors. eta vs tors. theta energy: -46.948 Dist. restrs. and SS energy: 0.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.750 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -553.200280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.200280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.873927 (E_RNA) where: Base-Base interactions energy: -402.555 where: short stacking energy: -155.336 Base-Backbone interact. energy: -0.002 local terms energy: -151.316866 where: bonds (distance) C4'-P energy: -30.536 bonds (distance) P-C4' energy: -24.380 flat angles C4'-P-C4' energy: -26.822 flat angles P-C4'-P energy: -19.718 tors. eta vs tors. theta energy: -49.860 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -546.915801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.915801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.583659 (E_RNA) where: Base-Base interactions energy: -389.772 where: short stacking energy: -148.579 Base-Backbone interact. energy: -0.046 local terms energy: -157.765292 where: bonds (distance) C4'-P energy: -26.553 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -29.840 flat angles P-C4'-P energy: -19.199 tors. eta vs tors. theta energy: -50.462 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -535.572899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.572899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.216766 (E_RNA) where: Base-Base interactions energy: -382.839 where: short stacking energy: -146.614 Base-Backbone interact. energy: -0.576 local terms energy: -152.802492 where: bonds (distance) C4'-P energy: -23.766 bonds (distance) P-C4' energy: -28.319 flat angles C4'-P-C4' energy: -29.947 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -48.146 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: 481 Temperature: 1.150000 Total energy: -542.770965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.770965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.127954 (E_RNA) where: Base-Base interactions energy: -392.130 where: short stacking energy: -148.892 Base-Backbone interact. energy: -0.000 local terms energy: -150.997929 where: bonds (distance) C4'-P energy: -24.517 bonds (distance) P-C4' energy: -24.014 flat angles C4'-P-C4' energy: -30.677 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -49.291 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -538.804880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.804880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.365582 (E_RNA) where: Base-Base interactions energy: -387.118 where: short stacking energy: -149.524 Base-Backbone interact. energy: -0.288 local terms energy: -151.959072 where: bonds (distance) C4'-P energy: -23.841 bonds (distance) P-C4' energy: -25.512 flat angles C4'-P-C4' energy: -33.612 flat angles P-C4'-P energy: -17.737 tors. eta vs tors. theta energy: -51.257 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -525.759179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.759179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.213548 (E_RNA) where: Base-Base interactions energy: -379.930 where: short stacking energy: -147.800 Base-Backbone interact. energy: -0.005 local terms energy: -146.278927 where: bonds (distance) C4'-P energy: -23.795 bonds (distance) P-C4' energy: -23.021 flat angles C4'-P-C4' energy: -27.802 flat angles P-C4'-P energy: -23.002 tors. eta vs tors. theta energy: -48.658 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -457.772623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.772623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.914912 (E_RNA) where: Base-Base interactions energy: -339.708 where: short stacking energy: -117.671 Base-Backbone interact. energy: -0.755 local terms energy: -120.848453 where: bonds (distance) C4'-P energy: -20.273 bonds (distance) P-C4' energy: -20.500 flat angles C4'-P-C4' energy: -30.946 flat angles P-C4'-P energy: -12.678 tors. eta vs tors. theta energy: -36.453 Dist. restrs. and SS energy: 2.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.397 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -322.272243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.272243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.466688 (E_RNA) where: Base-Base interactions energy: -233.154 where: short stacking energy: -72.876 Base-Backbone interact. energy: 0.711 local terms energy: -99.023338 where: bonds (distance) C4'-P energy: -23.034 bonds (distance) P-C4' energy: -26.196 flat angles C4'-P-C4' energy: -22.601 flat angles P-C4'-P energy: -7.243 tors. eta vs tors. theta energy: -19.949 Dist. restrs. and SS energy: 9.194 (S_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: 482 Temperature: 0.900000 Total energy: -579.424326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.424326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.552943 (E_RNA) where: Base-Base interactions energy: -414.500 where: short stacking energy: -158.156 Base-Backbone interact. energy: -0.001 local terms energy: -165.051381 where: bonds (distance) C4'-P energy: -28.007 bonds (distance) P-C4' energy: -31.588 flat angles C4'-P-C4' energy: -34.513 flat angles P-C4'-P energy: -22.020 tors. eta vs tors. theta energy: -48.923 Dist. restrs. and SS energy: 0.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -555.293837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.293837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.032235 (E_RNA) where: Base-Base interactions energy: -404.600 where: short stacking energy: -159.160 Base-Backbone interact. energy: -0.001 local terms energy: -151.431197 where: bonds (distance) C4'-P energy: -17.367 bonds (distance) P-C4' energy: -23.815 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -25.024 tors. eta vs tors. theta energy: -50.396 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: 3, replica: 3 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -558.886288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.886288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.212065 (E_RNA) where: Base-Base interactions energy: -397.241 where: short stacking energy: -150.573 Base-Backbone interact. energy: -0.125 local terms energy: -161.846433 where: bonds (distance) C4'-P energy: -27.548 bonds (distance) P-C4' energy: -24.421 flat angles C4'-P-C4' energy: -32.638 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: -51.180 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -551.306512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.306512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.548997 (E_RNA) where: Base-Base interactions energy: -396.062 where: short stacking energy: -156.695 Base-Backbone interact. energy: -0.002 local terms energy: -155.485193 where: bonds (distance) C4'-P energy: -23.515 bonds (distance) P-C4' energy: -26.722 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -24.483 tors. eta vs tors. theta energy: -48.196 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: 482 Temperature: 1.100000 Total energy: -542.405298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.405298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.818109 (E_RNA) where: Base-Base interactions energy: -387.919 where: short stacking energy: -144.393 Base-Backbone interact. energy: -0.001 local terms energy: -154.898733 where: bonds (distance) C4'-P energy: -25.886 bonds (distance) P-C4' energy: -27.456 flat angles C4'-P-C4' energy: -28.769 flat angles P-C4'-P energy: -24.256 tors. eta vs tors. theta energy: -48.531 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -536.729194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.729194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.169657 (E_RNA) where: Base-Base interactions energy: -375.486 where: short stacking energy: -142.926 Base-Backbone interact. energy: -0.002 local terms energy: -161.681699 where: bonds (distance) C4'-P energy: -27.139 bonds (distance) P-C4' energy: -30.507 flat angles C4'-P-C4' energy: -30.102 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -50.967 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -533.177204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.177204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.574081 (E_RNA) where: Base-Base interactions energy: -377.248 where: short stacking energy: -148.640 Base-Backbone interact. energy: -0.003 local terms energy: -156.322832 where: bonds (distance) C4'-P energy: -24.305 bonds (distance) P-C4' energy: -32.426 flat angles C4'-P-C4' energy: -32.093 flat angles P-C4'-P energy: -19.108 tors. eta vs tors. theta energy: -48.391 Dist. restrs. and SS energy: 0.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -539.267401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.267401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.656535 (E_RNA) where: Base-Base interactions energy: -390.284 where: short stacking energy: -153.433 Base-Backbone interact. energy: -0.123 local terms energy: -149.249007 where: bonds (distance) C4'-P energy: -18.291 bonds (distance) P-C4' energy: -29.471 flat angles C4'-P-C4' energy: -30.648 flat angles P-C4'-P energy: -22.491 tors. eta vs tors. theta energy: -48.347 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: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -463.979464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.979464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.814489 (E_RNA) where: Base-Base interactions energy: -340.254 where: short stacking energy: -119.128 Base-Backbone interact. energy: 2.734 local terms energy: -129.294779 where: bonds (distance) C4'-P energy: -21.992 bonds (distance) P-C4' energy: -25.107 flat angles C4'-P-C4' energy: -23.984 flat angles P-C4'-P energy: -19.549 tors. eta vs tors. theta energy: -38.663 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: 10, replica: 2 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -342.405690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.405690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.845945 (E_RNA) where: Base-Base interactions energy: -262.599 where: short stacking energy: -80.379 Base-Backbone interact. energy: 0.535 local terms energy: -91.781240 where: bonds (distance) C4'-P energy: -12.855 bonds (distance) P-C4' energy: -18.087 flat angles C4'-P-C4' energy: -26.933 flat angles P-C4'-P energy: -16.046 tors. eta vs tors. theta energy: -17.860 Dist. restrs. and SS energy: 11.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -574.437883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.437883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.774218 (E_RNA) where: Base-Base interactions energy: -417.439 where: short stacking energy: -157.036 Base-Backbone interact. energy: -0.001 local terms energy: -157.555314 where: bonds (distance) C4'-P energy: -22.370 bonds (distance) P-C4' energy: -29.738 flat angles C4'-P-C4' energy: -30.557 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.688 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.221 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -562.642611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.642611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.914878 (E_RNA) where: Base-Base interactions energy: -400.911 where: short stacking energy: -157.758 Base-Backbone interact. energy: -0.002 local terms energy: -162.001807 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -30.026 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -22.076 tors. eta vs tors. theta energy: -50.434 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -564.097035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.097035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.295332 (E_RNA) where: Base-Base interactions energy: -400.572 where: short stacking energy: -149.602 Base-Backbone interact. energy: -0.009 local terms energy: -163.913216 where: bonds (distance) C4'-P energy: -28.684 bonds (distance) P-C4' energy: -32.612 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -20.153 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 0.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.198 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -550.681986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.681986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.933230 (E_RNA) where: Base-Base interactions energy: -397.060 where: short stacking energy: -150.289 Base-Backbone interact. energy: -0.002 local terms energy: -153.885503 where: bonds (distance) C4'-P energy: -27.700 bonds (distance) P-C4' energy: -20.155 flat angles C4'-P-C4' energy: -33.037 flat angles P-C4'-P energy: -21.992 tors. eta vs tors. theta energy: -51.002 Dist. restrs. and SS energy: 0.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.014 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -544.280561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.280561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.089241 (E_RNA) where: Base-Base interactions energy: -387.653 where: short stacking energy: -148.688 Base-Backbone interact. energy: -0.002 local terms energy: -157.434620 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -25.660 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -24.129 tors. eta vs tors. theta energy: -48.470 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -532.659679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.659679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.044662 (E_RNA) where: Base-Base interactions energy: -390.162 where: short stacking energy: -151.550 Base-Backbone interact. energy: -0.041 local terms energy: -142.841202 where: bonds (distance) C4'-P energy: -25.534 bonds (distance) P-C4' energy: -20.311 flat angles C4'-P-C4' energy: -24.372 flat angles P-C4'-P energy: -23.074 tors. eta vs tors. theta energy: -49.551 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -523.871109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.871109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.041521 (E_RNA) where: Base-Base interactions energy: -379.504 where: short stacking energy: -141.889 Base-Backbone interact. energy: -0.020 local terms energy: -144.517246 where: bonds (distance) C4'-P energy: -17.873 bonds (distance) P-C4' energy: -25.891 flat angles C4'-P-C4' energy: -30.260 flat angles P-C4'-P energy: -23.085 tors. eta vs tors. theta energy: -47.408 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: 8, replica: 9 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -529.244856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.244856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.652674 (E_RNA) where: Base-Base interactions energy: -390.180 where: short stacking energy: -145.692 Base-Backbone interact. energy: -0.003 local terms energy: -139.470116 where: bonds (distance) C4'-P energy: -16.089 bonds (distance) P-C4' energy: -28.254 flat angles C4'-P-C4' energy: -27.966 flat angles P-C4'-P energy: -20.155 tors. eta vs tors. theta energy: -47.006 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -470.616527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.616527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.641372 (E_RNA) where: Base-Base interactions energy: -349.905 where: short stacking energy: -119.814 Base-Backbone interact. energy: 0.035 local terms energy: -121.771368 where: bonds (distance) C4'-P energy: -23.403 bonds (distance) P-C4' energy: -21.883 flat angles C4'-P-C4' energy: -27.607 flat angles P-C4'-P energy: -12.118 tors. eta vs tors. theta energy: -36.761 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -328.585299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.585299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.361039 (E_RNA) where: Base-Base interactions energy: -243.814 where: short stacking energy: -79.204 Base-Backbone interact. energy: 1.585 local terms energy: -100.131751 where: bonds (distance) C4'-P energy: -26.133 bonds (distance) P-C4' energy: -18.282 flat angles C4'-P-C4' energy: -20.730 flat angles P-C4'-P energy: -11.240 tors. eta vs tors. theta energy: -23.747 Dist. restrs. and SS energy: 13.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -567.877560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.877560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.248070 (E_RNA) where: Base-Base interactions energy: -410.761 where: short stacking energy: -157.413 Base-Backbone interact. energy: -0.001 local terms energy: -157.486867 where: bonds (distance) C4'-P energy: -28.552 bonds (distance) P-C4' energy: -29.664 flat angles C4'-P-C4' energy: -28.747 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -49.571 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -558.887004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.887004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.435382 (E_RNA) where: Base-Base interactions energy: -405.753 where: short stacking energy: -159.623 Base-Backbone interact. energy: -0.002 local terms energy: -153.680226 where: bonds (distance) C4'-P energy: -25.016 bonds (distance) P-C4' energy: -24.287 flat angles C4'-P-C4' energy: -28.464 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -51.432 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: 6 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -555.787736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.787736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.864100 (E_RNA) where: Base-Base interactions energy: -398.318 where: short stacking energy: -153.407 Base-Backbone interact. energy: -0.002 local terms energy: -157.676872 where: bonds (distance) C4'-P energy: -29.315 bonds (distance) P-C4' energy: -26.739 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -17.248 tors. eta vs tors. theta energy: -51.679 Dist. restrs. and SS energy: 0.076 (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: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -551.706608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.706608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.055220 (E_RNA) where: Base-Base interactions energy: -393.078 where: short stacking energy: -151.279 Base-Backbone interact. energy: -0.156 local terms energy: -158.821332 where: bonds (distance) C4'-P energy: -23.568 bonds (distance) P-C4' energy: -27.346 flat angles C4'-P-C4' energy: -31.247 flat angles P-C4'-P energy: -26.196 tors. eta vs tors. theta energy: -50.465 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: 1 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -529.072377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.072377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.267510 (E_RNA) where: Base-Base interactions energy: -391.194 where: short stacking energy: -152.914 Base-Backbone interact. energy: -0.002 local terms energy: -138.072034 where: bonds (distance) C4'-P energy: -17.764 bonds (distance) P-C4' energy: -21.999 flat angles C4'-P-C4' energy: -29.913 flat angles P-C4'-P energy: -21.037 tors. eta vs tors. theta energy: -47.359 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: 7 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -536.120317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.120317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.100412 (E_RNA) where: Base-Base interactions energy: -397.705 where: short stacking energy: -157.587 Base-Backbone interact. energy: 1.519 local terms energy: -140.913954 where: bonds (distance) C4'-P energy: -16.570 bonds (distance) P-C4' energy: -25.669 flat angles C4'-P-C4' energy: -29.402 flat angles P-C4'-P energy: -19.583 tors. eta vs tors. theta energy: -49.690 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: 7, replica: 9 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -539.405942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.405942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.755049 (E_RNA) where: Base-Base interactions energy: -384.191 where: short stacking energy: -152.073 Base-Backbone interact. energy: -0.007 local terms energy: -155.625594 where: bonds (distance) C4'-P energy: -21.712 bonds (distance) P-C4' energy: -30.621 flat angles C4'-P-C4' energy: -30.034 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -50.763 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.069 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -525.513483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.513483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.831015 (E_RNA) where: Base-Base interactions energy: -381.970 where: short stacking energy: -145.319 Base-Backbone interact. energy: -0.047 local terms energy: -143.814692 where: bonds (distance) C4'-P energy: -25.233 bonds (distance) P-C4' energy: -24.785 flat angles C4'-P-C4' energy: -26.714 flat angles P-C4'-P energy: -18.798 tors. eta vs tors. theta energy: -48.284 Dist. restrs. and SS energy: 0.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -470.121420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.121420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.962423 (E_RNA) where: Base-Base interactions energy: -340.894 where: short stacking energy: -124.272 Base-Backbone interact. energy: 0.349 local terms energy: -132.043739 where: bonds (distance) C4'-P energy: -22.684 bonds (distance) P-C4' energy: -25.392 flat angles C4'-P-C4' energy: -27.027 flat angles P-C4'-P energy: -20.441 tors. eta vs tors. theta energy: -36.498 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.626 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -320.889675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.889675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.338182 (E_RNA) where: Base-Base interactions energy: -240.896 where: short stacking energy: -83.146 Base-Backbone interact. energy: 2.864 local terms energy: -98.305608 where: bonds (distance) C4'-P energy: -23.754 bonds (distance) P-C4' energy: -22.048 flat angles C4'-P-C4' energy: -18.688 flat angles P-C4'-P energy: -11.331 tors. eta vs tors. theta energy: -22.485 Dist. restrs. and SS energy: 15.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -573.955894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.955894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.537916 (E_RNA) where: Base-Base interactions energy: -407.178 where: short stacking energy: -158.425 Base-Backbone interact. energy: -0.004 local terms energy: -167.721058 where: bonds (distance) C4'-P energy: -32.883 bonds (distance) P-C4' energy: -31.366 flat angles C4'-P-C4' energy: -30.304 flat angles P-C4'-P energy: -23.221 tors. eta vs tors. theta energy: -49.947 Dist. restrs. and SS energy: 0.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.364 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -557.727715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.727715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.052666 (E_RNA) where: Base-Base interactions energy: -400.381 where: short stacking energy: -153.207 Base-Backbone interact. energy: -0.002 local terms energy: -157.669881 where: bonds (distance) C4'-P energy: -23.435 bonds (distance) P-C4' energy: -28.258 flat angles C4'-P-C4' energy: -29.826 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -51.016 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: 3, replica: 3 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -557.150319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.150319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.299339 (E_RNA) where: Base-Base interactions energy: -396.320 where: short stacking energy: -155.540 Base-Backbone interact. energy: -0.000 local terms energy: -160.978582 where: bonds (distance) C4'-P energy: -24.727 bonds (distance) P-C4' energy: -31.261 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -22.086 tors. eta vs tors. theta energy: -50.558 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: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -553.707496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.707496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.967803 (E_RNA) where: Base-Base interactions energy: -398.901 where: short stacking energy: -154.263 Base-Backbone interact. energy: -0.003 local terms energy: -155.063990 where: bonds (distance) C4'-P energy: -26.857 bonds (distance) P-C4' energy: -23.586 flat angles C4'-P-C4' energy: -32.211 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -46.887 Dist. restrs. and SS energy: 0.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -537.543846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.543846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.915909 (E_RNA) where: Base-Base interactions energy: -386.207 where: short stacking energy: -147.487 Base-Backbone interact. energy: -0.003 local terms energy: -151.705772 where: bonds (distance) C4'-P energy: -26.727 bonds (distance) P-C4' energy: -25.630 flat angles C4'-P-C4' energy: -31.738 flat angles P-C4'-P energy: -17.742 tors. eta vs tors. theta energy: -49.868 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -539.112270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.112270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.619355 (E_RNA) where: Base-Base interactions energy: -399.224 where: short stacking energy: -157.353 Base-Backbone interact. energy: -0.245 local terms energy: -140.150852 where: bonds (distance) C4'-P energy: -16.879 bonds (distance) P-C4' energy: -17.937 flat angles C4'-P-C4' energy: -27.033 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -49.539 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -528.480100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.480100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.792905 (E_RNA) where: Base-Base interactions energy: -387.181 where: short stacking energy: -156.018 Base-Backbone interact. energy: -0.013 local terms energy: -141.599182 where: bonds (distance) C4'-P energy: -21.304 bonds (distance) P-C4' energy: -24.938 flat angles C4'-P-C4' energy: -26.499 flat angles P-C4'-P energy: -19.675 tors. eta vs tors. theta energy: -49.184 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -530.152313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.152313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.833462 (E_RNA) where: Base-Base interactions energy: -379.015 where: short stacking energy: -143.909 Base-Backbone interact. energy: -0.014 local terms energy: -151.803864 where: bonds (distance) C4'-P energy: -28.083 bonds (distance) P-C4' energy: -27.414 flat angles C4'-P-C4' energy: -29.424 flat angles P-C4'-P energy: -18.078 tors. eta vs tors. theta energy: -48.805 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: 10 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -472.540579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.540579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.383784 (E_RNA) where: Base-Base interactions energy: -352.276 where: short stacking energy: -132.551 Base-Backbone interact. energy: 5.160 local terms energy: -129.267769 where: bonds (distance) C4'-P energy: -29.518 bonds (distance) P-C4' energy: -19.794 flat angles C4'-P-C4' energy: -24.793 flat angles P-C4'-P energy: -15.619 tors. eta vs tors. theta energy: -39.545 Dist. restrs. and SS energy: 3.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -322.178057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.178057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.649435 (E_RNA) where: Base-Base interactions energy: -237.682 where: short stacking energy: -83.347 Base-Backbone interact. energy: 1.323 local terms energy: -98.290839 where: bonds (distance) C4'-P energy: -23.068 bonds (distance) P-C4' energy: -27.923 flat angles C4'-P-C4' energy: -16.092 flat angles P-C4'-P energy: -15.112 tors. eta vs tors. theta energy: -16.096 Dist. restrs. and SS energy: 12.471 (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: 5 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -567.852329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.852329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.138892 (E_RNA) where: Base-Base interactions energy: -408.717 where: short stacking energy: -157.110 Base-Backbone interact. energy: -0.000 local terms energy: -159.421339 where: bonds (distance) C4'-P energy: -20.074 bonds (distance) P-C4' energy: -30.346 flat angles C4'-P-C4' energy: -32.355 flat angles P-C4'-P energy: -25.415 tors. eta vs tors. theta energy: -51.231 Dist. restrs. and SS energy: 0.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -562.039336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.039336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.492759 (E_RNA) where: Base-Base interactions energy: -398.882 where: short stacking energy: -152.916 Base-Backbone interact. energy: -0.021 local terms energy: -163.589433 where: bonds (distance) C4'-P energy: -30.883 bonds (distance) P-C4' energy: -25.701 flat angles C4'-P-C4' energy: -34.223 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: -49.977 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: 3 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -560.896295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.896295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.688154 (E_RNA) where: Base-Base interactions energy: -398.002 where: short stacking energy: -156.205 Base-Backbone interact. energy: -0.013 local terms energy: -163.673287 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -18.666 tors. eta vs tors. theta energy: -48.134 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: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -546.831075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.831075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.107897 (E_RNA) where: Base-Base interactions energy: -392.129 where: short stacking energy: -146.294 Base-Backbone interact. energy: -0.006 local terms energy: -154.972159 where: bonds (distance) C4'-P energy: -21.054 bonds (distance) P-C4' energy: -28.446 flat angles C4'-P-C4' energy: -33.054 flat angles P-C4'-P energy: -23.316 tors. eta vs tors. theta energy: -49.103 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -545.256696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.256696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.502877 (E_RNA) where: Base-Base interactions energy: -387.715 where: short stacking energy: -153.414 Base-Backbone interact. energy: -0.004 local terms energy: -157.784320 where: bonds (distance) C4'-P energy: -24.846 bonds (distance) P-C4' energy: -26.490 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -26.468 tors. eta vs tors. theta energy: -49.044 Dist. restrs. and SS energy: 0.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -527.017219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.017219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.276029 (E_RNA) where: Base-Base interactions energy: -381.960 where: short stacking energy: -145.997 Base-Backbone interact. energy: -0.002 local terms energy: -145.313956 where: bonds (distance) C4'-P energy: -21.362 bonds (distance) P-C4' energy: -28.419 flat angles C4'-P-C4' energy: -28.053 flat angles P-C4'-P energy: -20.554 tors. eta vs tors. theta energy: -46.927 Dist. restrs. and SS energy: 0.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -518.209311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.209311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.670781 (E_RNA) where: Base-Base interactions energy: -383.586 where: short stacking energy: -146.164 Base-Backbone interact. energy: -0.012 local terms energy: -135.072859 where: bonds (distance) C4'-P energy: -18.463 bonds (distance) P-C4' energy: -18.167 flat angles C4'-P-C4' energy: -27.432 flat angles P-C4'-P energy: -21.804 tors. eta vs tors. theta energy: -49.208 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: 8, replica: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -509.940666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.940666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.196487 (E_RNA) where: Base-Base interactions energy: -369.929 where: short stacking energy: -143.451 Base-Backbone interact. energy: -0.132 local terms energy: -140.136013 where: bonds (distance) C4'-P energy: -19.671 bonds (distance) P-C4' energy: -22.446 flat angles C4'-P-C4' energy: -30.073 flat angles P-C4'-P energy: -18.771 tors. eta vs tors. theta energy: -49.174 Dist. restrs. and SS energy: 0.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -456.992636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.992636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.450904 (E_RNA) where: Base-Base interactions energy: -335.539 where: short stacking energy: -116.599 Base-Backbone interact. energy: -0.846 local terms energy: -122.066143 where: bonds (distance) C4'-P energy: -17.563 bonds (distance) P-C4' energy: -26.910 flat angles C4'-P-C4' energy: -28.591 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -35.452 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: 10, replica: 2 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -344.110438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.110438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.399240 (E_RNA) where: Base-Base interactions energy: -253.526 where: short stacking energy: -82.069 Base-Backbone interact. energy: -0.228 local terms energy: -103.645111 where: bonds (distance) C4'-P energy: -21.024 bonds (distance) P-C4' energy: -18.487 flat angles C4'-P-C4' energy: -19.748 flat angles P-C4'-P energy: -21.742 tors. eta vs tors. theta energy: -22.644 Dist. restrs. and SS energy: 13.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -567.394362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.394362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.637890 (E_RNA) where: Base-Base interactions energy: -403.105 where: short stacking energy: -158.613 Base-Backbone interact. energy: -0.001 local terms energy: -164.532112 where: bonds (distance) C4'-P energy: -31.413 bonds (distance) P-C4' energy: -28.603 flat angles C4'-P-C4' energy: -31.923 flat angles P-C4'-P energy: -24.373 tors. eta vs tors. theta energy: -48.221 Dist. restrs. and SS energy: 0.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -568.749826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.749826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.118422 (E_RNA) where: Base-Base interactions energy: -397.768 where: short stacking energy: -151.222 Base-Backbone interact. energy: -0.001 local terms energy: -171.348959 where: bonds (distance) C4'-P energy: -34.982 bonds (distance) P-C4' energy: -30.222 flat angles C4'-P-C4' energy: -32.130 flat angles P-C4'-P energy: -23.619 tors. eta vs tors. theta energy: -50.396 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: 3, replica: 6 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -556.449760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.449760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.262638 (E_RNA) where: Base-Base interactions energy: -403.460 where: short stacking energy: -162.177 Base-Backbone interact. energy: -0.002 local terms energy: -153.800837 where: bonds (distance) C4'-P energy: -27.910 bonds (distance) P-C4' energy: -23.436 flat angles C4'-P-C4' energy: -32.115 flat angles P-C4'-P energy: -20.408 tors. eta vs tors. theta energy: -49.933 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -546.033465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.033465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.866723 (E_RNA) where: Base-Base interactions energy: -398.335 where: short stacking energy: -153.812 Base-Backbone interact. energy: -0.001 local terms energy: -149.065929 where: bonds (distance) C4'-P energy: -24.790 bonds (distance) P-C4' energy: -23.650 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -23.257 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 0.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.536 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -538.088131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.088131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.179930 (E_RNA) where: Base-Base interactions energy: -389.902 where: short stacking energy: -149.489 Base-Backbone interact. energy: -0.005 local terms energy: -148.569543 where: bonds (distance) C4'-P energy: -27.023 bonds (distance) P-C4' energy: -24.541 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -47.096 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.296 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -515.615506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.615506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.334618 (E_RNA) where: Base-Base interactions energy: -368.797 where: short stacking energy: -139.678 Base-Backbone interact. energy: -0.028 local terms energy: -149.509705 where: bonds (distance) C4'-P energy: -24.165 bonds (distance) P-C4' energy: -23.731 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -45.518 Dist. restrs. and SS energy: 2.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -536.051879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.051879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.227851 (E_RNA) where: Base-Base interactions energy: -391.394 where: short stacking energy: -154.808 Base-Backbone interact. energy: -0.001 local terms energy: -146.637940 where: bonds (distance) C4'-P energy: -23.247 bonds (distance) P-C4' energy: -25.284 flat angles C4'-P-C4' energy: -30.483 flat angles P-C4'-P energy: -19.437 tors. eta vs tors. theta energy: -48.188 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.805 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -496.541222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.541222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.277253 (E_RNA) where: Base-Base interactions energy: -366.586 where: short stacking energy: -134.766 Base-Backbone interact. energy: -0.006 local terms energy: -130.685627 where: bonds (distance) C4'-P energy: -19.842 bonds (distance) P-C4' energy: -27.925 flat angles C4'-P-C4' energy: -17.559 flat angles P-C4'-P energy: -21.359 tors. eta vs tors. theta energy: -44.001 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: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -464.977562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.977562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.718325 (E_RNA) where: Base-Base interactions energy: -334.040 where: short stacking energy: -118.646 Base-Backbone interact. energy: -0.461 local terms energy: -132.216972 where: bonds (distance) C4'-P energy: -28.761 bonds (distance) P-C4' energy: -18.758 flat angles C4'-P-C4' energy: -29.911 flat angles P-C4'-P energy: -15.932 tors. eta vs tors. theta energy: -38.855 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: 2 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -333.483387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.483387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.034466 (E_RNA) where: Base-Base interactions energy: -253.992 where: short stacking energy: -79.867 Base-Backbone interact. energy: 5.616 local terms energy: -96.658497 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -16.716 flat angles C4'-P-C4' energy: -20.024 flat angles P-C4'-P energy: -12.321 tors. eta vs tors. theta energy: -17.601 Dist. restrs. and SS energy: 11.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -565.727815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.727815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.483526 (E_RNA) where: Base-Base interactions energy: -406.166 where: short stacking energy: -158.681 Base-Backbone interact. energy: -0.000 local terms energy: -160.316954 where: bonds (distance) C4'-P energy: -27.112 bonds (distance) P-C4' energy: -30.473 flat angles C4'-P-C4' energy: -29.800 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -49.316 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -569.653288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.653288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.059072 (E_RNA) where: Base-Base interactions energy: -396.219 where: short stacking energy: -149.740 Base-Backbone interact. energy: -0.001 local terms energy: -173.838432 where: bonds (distance) C4'-P energy: -28.215 bonds (distance) P-C4' energy: -31.556 flat angles C4'-P-C4' energy: -35.852 flat angles P-C4'-P energy: -28.580 tors. eta vs tors. theta energy: -49.636 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -549.495330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.495330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.827546 (E_RNA) where: Base-Base interactions energy: -403.488 where: short stacking energy: -155.783 Base-Backbone interact. energy: -0.006 local terms energy: -146.757650 where: bonds (distance) C4'-P energy: -26.595 bonds (distance) P-C4' energy: -26.290 flat angles C4'-P-C4' energy: -24.849 flat angles P-C4'-P energy: -22.047 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.424 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -555.501827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.501827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.783852 (E_RNA) where: Base-Base interactions energy: -394.088 where: short stacking energy: -150.747 Base-Backbone interact. energy: 0.113 local terms energy: -161.808900 where: bonds (distance) C4'-P energy: -26.026 bonds (distance) P-C4' energy: -28.449 flat angles C4'-P-C4' energy: -32.257 flat angles P-C4'-P energy: -22.706 tors. eta vs tors. theta energy: -52.371 Dist. restrs. and SS energy: 0.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -528.163588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.163588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.454494 (E_RNA) where: Base-Base interactions energy: -381.940 where: short stacking energy: -142.102 Base-Backbone interact. energy: -0.059 local terms energy: -146.455630 where: bonds (distance) C4'-P energy: -27.203 bonds (distance) P-C4' energy: -21.567 flat angles C4'-P-C4' energy: -25.772 flat angles P-C4'-P energy: -24.453 tors. eta vs tors. theta energy: -47.461 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: 9 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -536.779384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.779384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.144632 (E_RNA) where: Base-Base interactions energy: -385.678 where: short stacking energy: -152.273 Base-Backbone interact. energy: -0.134 local terms energy: -151.332225 where: bonds (distance) C4'-P energy: -19.100 bonds (distance) P-C4' energy: -26.058 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -517.809627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.809627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.181261 (E_RNA) where: Base-Base interactions energy: -374.993 where: short stacking energy: -137.928 Base-Backbone interact. energy: 1.085 local terms energy: -145.714986 where: bonds (distance) C4'-P energy: -22.727 bonds (distance) P-C4' energy: -24.547 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -23.974 tors. eta vs tors. theta energy: -46.413 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 1.442 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -524.199391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.199391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.702457 (E_RNA) where: Base-Base interactions energy: -388.695 where: short stacking energy: -142.061 Base-Backbone interact. energy: 1.879 local terms energy: -137.885929 where: bonds (distance) C4'-P energy: -13.398 bonds (distance) P-C4' energy: -26.764 flat angles C4'-P-C4' energy: -29.651 flat angles P-C4'-P energy: -16.800 tors. eta vs tors. theta energy: -51.273 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -458.312208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.312208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.802013 (E_RNA) where: Base-Base interactions energy: -349.356 where: short stacking energy: -124.287 Base-Backbone interact. energy: -0.035 local terms energy: -109.410407 where: bonds (distance) C4'-P energy: -22.470 bonds (distance) P-C4' energy: -10.643 flat angles C4'-P-C4' energy: -27.499 flat angles P-C4'-P energy: -13.468 tors. eta vs tors. theta energy: -35.329 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -315.325097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.325097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.029487 (E_RNA) where: Base-Base interactions energy: -228.177 where: short stacking energy: -77.560 Base-Backbone interact. energy: 7.776 local terms energy: -109.628485 where: bonds (distance) C4'-P energy: -14.387 bonds (distance) P-C4' energy: -30.912 flat angles C4'-P-C4' energy: -24.096 flat angles P-C4'-P energy: -18.873 tors. eta vs tors. theta energy: -21.360 Dist. restrs. and SS energy: 14.704 (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_10-45a44156_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -571.551298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.551298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.643233 (E_RNA) where: Base-Base interactions energy: -416.150 where: short stacking energy: -164.618 Base-Backbone interact. energy: -0.002 local terms energy: -155.490401 where: bonds (distance) C4'-P energy: -20.203 bonds (distance) P-C4' energy: -28.592 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -23.188 tors. eta vs tors. theta energy: -50.845 Dist. restrs. and SS energy: 0.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -557.087825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.087825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.354514 (E_RNA) where: Base-Base interactions energy: -392.653 where: short stacking energy: -150.551 Base-Backbone interact. energy: -0.297 local terms energy: -164.404458 where: bonds (distance) C4'-P energy: -30.111 bonds (distance) P-C4' energy: -28.104 flat angles C4'-P-C4' energy: -31.781 flat angles P-C4'-P energy: -24.122 tors. eta vs tors. theta energy: -50.286 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: 489 Temperature: 1.000000 Total energy: -550.301893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.301893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.631790 (E_RNA) where: Base-Base interactions energy: -401.016 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.067 local terms energy: -149.548208 where: bonds (distance) C4'-P energy: -24.794 bonds (distance) P-C4' energy: -22.987 flat angles C4'-P-C4' energy: -29.672 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -51.263 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -546.059917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.059917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.189608 (E_RNA) where: Base-Base interactions energy: -400.295 where: short stacking energy: -146.731 Base-Backbone interact. energy: -0.041 local terms energy: -145.853018 where: bonds (distance) C4'-P energy: -20.749 bonds (distance) P-C4' energy: -27.427 flat angles C4'-P-C4' energy: -27.547 flat angles P-C4'-P energy: -23.816 tors. eta vs tors. theta energy: -46.314 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: 6 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -548.356867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.356867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.595577 (E_RNA) where: Base-Base interactions energy: -395.075 where: short stacking energy: -147.304 Base-Backbone interact. energy: 0.601 local terms energy: -154.122455 where: bonds (distance) C4'-P energy: -22.018 bonds (distance) P-C4' energy: -23.921 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -25.864 tors. eta vs tors. theta energy: -51.065 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: 6, replica: 7 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -531.527609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.527609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.925403 (E_RNA) where: Base-Base interactions energy: -376.829 where: short stacking energy: -146.405 Base-Backbone interact. energy: -0.119 local terms energy: -154.976861 where: bonds (distance) C4'-P energy: -25.670 bonds (distance) P-C4' energy: -28.420 flat angles C4'-P-C4' energy: -27.747 flat angles P-C4'-P energy: -24.390 tors. eta vs tors. theta energy: -48.749 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: 9 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -536.470231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.470231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.090867 (E_RNA) where: Base-Base interactions energy: -393.323 where: short stacking energy: -148.970 Base-Backbone interact. energy: -0.001 local terms energy: -143.767485 where: bonds (distance) C4'-P energy: -18.617 bonds (distance) P-C4' energy: -25.643 flat angles C4'-P-C4' energy: -30.403 flat angles P-C4'-P energy: -20.147 tors. eta vs tors. theta energy: -48.957 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: -0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -516.992696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.992696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.595150 (E_RNA) where: Base-Base interactions energy: -373.189 where: short stacking energy: -144.025 Base-Backbone interact. energy: -0.579 local terms energy: -143.826930 where: bonds (distance) C4'-P energy: -20.547 bonds (distance) P-C4' energy: -27.295 flat angles C4'-P-C4' energy: -31.880 flat angles P-C4'-P energy: -16.284 tors. eta vs tors. theta energy: -47.821 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -459.247373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.247373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.483225 (E_RNA) where: Base-Base interactions energy: -351.283 where: short stacking energy: -122.526 Base-Backbone interact. energy: -0.054 local terms energy: -113.146321 where: bonds (distance) C4'-P energy: -14.299 bonds (distance) P-C4' energy: -17.737 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -18.568 tors. eta vs tors. theta energy: -32.902 Dist. restrs. and SS energy: 5.236 (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: 2 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -308.778108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.778108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.560743 (E_RNA) where: Base-Base interactions energy: -223.753 where: short stacking energy: -74.592 Base-Backbone interact. energy: 1.494 local terms energy: -99.885242 where: bonds (distance) C4'-P energy: -17.618 bonds (distance) P-C4' energy: -31.007 flat angles C4'-P-C4' energy: -20.487 flat angles P-C4'-P energy: -12.988 tors. eta vs tors. theta energy: -17.785 Dist. restrs. and SS energy: 12.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.584 (S_LIMSPR_RNA)